Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation
<p<Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and gas–particle partitioning of semivol...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
H. Yin [verfasserIn] J. Dou [verfasserIn] L. Klein [verfasserIn] U. K. Krieger [verfasserIn] A. Bain [verfasserIn] B. J. Wallace [verfasserIn] T. C. Preston [verfasserIn] A. Zuend [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2022 |
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| Übergeordnetes Werk: |
In: Atmospheric Chemistry and Physics - Copernicus Publications, 2003, 22(2022), Seite 973-1013 |
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| Übergeordnetes Werk: |
volume:22 ; year:2022 ; pages:973-1013 |
| Links: |
Link aufrufen |
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| DOI / URN: |
10.5194/acp-22-973-2022 |
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| Katalog-ID: |
DOAJ074427709 |
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| 520 | |a <p<Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and gas–particle partitioning of semivolatile components. In this work, we present an extended version of the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model by incorporating the ions <span class="inline-formula"<I<sup<−</sup<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<IO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="f65f4e887cabea2ebafb5f7dab0ec269"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00001.svg" width="20pt" height="16pt" src="acp-22-973-2022-ie00001.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M3" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<HCO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="33pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="9e43ca72024f369b556f82b69154cc14"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00002.svg" width="33pt" height="16pt" src="acp-22-973-2022-ie00002.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M4" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<CO</mi<<mn mathvariant="normal"<3</mn<<mrow<<mn mathvariant="normal"<2</mn<<mo<-</mo<</mrow<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="30pt" height="17pt" class="svg-formula" dspmath="mathimg" md5hash="708cc15e926e2e8b80b13fc009ea14ba"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00003.svg" width="30pt" height="17pt" src="acp-22-973-2022-ie00003.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<OH<sup<−</sup<</span<, and <span class="inline-formula"<CO<sub<2(aq)</sub<</span< as new species. First, AIOMFAC ion interaction parameters for aqueous solutions were determined based on available thermodynamic data, such as water activity, mean molal activity coefficients, solubility, and vapor–liquid equilibrium measurements. Second, the interaction parameters for the new ions and various organic functional groups were optimized based on experimental data or, where data are scarce, alternative estimation methods such as multiple linear regression or a simple substitution by analogy approach. Additional bulk water activity and electrodynamic balance measurements were carried out to augment the database for the AIOMFAC parameter fit. While not optimal, we show that the use of alternative parameter estimation methods enables physically sound predictions and offers the benefit of a more broadly applicable model. Our implementation of the aqueous carbonate–bicarbonate–<span class="inline-formula"<CO<sub<2(aq)</sub<</span< system accounts for the associated temperature-dependent dissociation equilibria explicitly and enables closed- or open-system computations with respect to carbon dioxide equilibration with the gas phase. We discuss different numerical approaches for solving the coupled equilibrium conditions and highlight critical considerations when extremely acidic or basic mixtures are encountered.</p< <p<The fitted AIOMFAC model performance for inorganic aqueous systems is considered excellent over the whole range of mixture compositions where reference data are available. Moreover, the model provides physically meaningful predictions of water activity under highly concentrated conditions. For organic–inorganic mixtures involving new species, the model–measurement agreement is found to be good in most cases, especially at equilibrium relative humidities above <span class="inline-formula"<∼</span< 70 %; reasons for deviations are discussed. Several applications of the extended model are shown and discussed, including the effects of ignoring the auto-dissociation of water in carbonate systems, the effects of mixing bisulfate and bicarbonate compounds in closed- or open-system scenarios on pH and solution speciation, and the prediction of critical cloud condensation nucleus activation of <span class="inline-formula"<NaI</span< or <span class="inline-formula"<Na<sub<2</sub<CO<sub<3</sub<</span< particles mixed with suberic acid.</p< | ||
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| 700 | 0 | |a L. Klein |e verfasserin |4 aut | |
| 700 | 0 | |a U. K. Krieger |e verfasserin |4 aut | |
| 700 | 0 | |a A. Bain |e verfasserin |4 aut | |
| 700 | 0 | |a B. J. Wallace |e verfasserin |4 aut | |
| 700 | 0 | |a T. C. Preston |e verfasserin |4 aut | |
| 700 | 0 | |a T. C. Preston |e verfasserin |4 aut | |
| 700 | 0 | |a A. Zuend |e verfasserin |4 aut | |
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10.5194/acp-22-973-2022 doi (DE-627)DOAJ074427709 (DE-599)DOAJc66e4584c9304a7fb91f64443d175e32 DE-627 ger DE-627 rakwb eng QC1-999 QD1-999 H. Yin verfasserin aut Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier <p<Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and gas–particle partitioning of semivolatile components. In this work, we present an extended version of the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model by incorporating the ions <span class="inline-formula"<I<sup<−</sup<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<IO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="f65f4e887cabea2ebafb5f7dab0ec269"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00001.svg" width="20pt" height="16pt" src="acp-22-973-2022-ie00001.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M3" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<HCO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="33pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="9e43ca72024f369b556f82b69154cc14"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00002.svg" width="33pt" height="16pt" src="acp-22-973-2022-ie00002.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M4" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<CO</mi<<mn mathvariant="normal"<3</mn<<mrow<<mn mathvariant="normal"<2</mn<<mo<-</mo<</mrow<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="30pt" height="17pt" class="svg-formula" dspmath="mathimg" md5hash="708cc15e926e2e8b80b13fc009ea14ba"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00003.svg" width="30pt" height="17pt" src="acp-22-973-2022-ie00003.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<OH<sup<−</sup<</span<, and <span class="inline-formula"<CO<sub<2(aq)</sub<</span< as new species. First, AIOMFAC ion interaction parameters for aqueous solutions were determined based on available thermodynamic data, such as water activity, mean molal activity coefficients, solubility, and vapor–liquid equilibrium measurements. Second, the interaction parameters for the new ions and various organic functional groups were optimized based on experimental data or, where data are scarce, alternative estimation methods such as multiple linear regression or a simple substitution by analogy approach. Additional bulk water activity and electrodynamic balance measurements were carried out to augment the database for the AIOMFAC parameter fit. While not optimal, we show that the use of alternative parameter estimation methods enables physically sound predictions and offers the benefit of a more broadly applicable model. Our implementation of the aqueous carbonate–bicarbonate–<span class="inline-formula"<CO<sub<2(aq)</sub<</span< system accounts for the associated temperature-dependent dissociation equilibria explicitly and enables closed- or open-system computations with respect to carbon dioxide equilibration with the gas phase. We discuss different numerical approaches for solving the coupled equilibrium conditions and highlight critical considerations when extremely acidic or basic mixtures are encountered.</p< <p<The fitted AIOMFAC model performance for inorganic aqueous systems is considered excellent over the whole range of mixture compositions where reference data are available. Moreover, the model provides physically meaningful predictions of water activity under highly concentrated conditions. For organic–inorganic mixtures involving new species, the model–measurement agreement is found to be good in most cases, especially at equilibrium relative humidities above <span class="inline-formula"<∼</span< 70 %; reasons for deviations are discussed. Several applications of the extended model are shown and discussed, including the effects of ignoring the auto-dissociation of water in carbonate systems, the effects of mixing bisulfate and bicarbonate compounds in closed- or open-system scenarios on pH and solution speciation, and the prediction of critical cloud condensation nucleus activation of <span class="inline-formula"<NaI</span< or <span class="inline-formula"<Na<sub<2</sub<CO<sub<3</sub<</span< particles mixed with suberic acid.</p< Physics Chemistry J. Dou verfasserin aut L. Klein verfasserin aut U. K. Krieger verfasserin aut A. Bain verfasserin aut B. J. Wallace verfasserin aut T. C. Preston verfasserin aut T. C. Preston verfasserin aut A. Zuend verfasserin aut In Atmospheric Chemistry and Physics Copernicus Publications, 2003 22(2022), Seite 973-1013 (DE-627)092499996 16807324 nnns volume:22 year:2022 pages:973-1013 https://doi.org/10.5194/acp-22-973-2022 kostenfrei https://doaj.org/article/c66e4584c9304a7fb91f64443d175e32 kostenfrei https://acp.copernicus.org/articles/22/973/2022/acp-22-973-2022.pdf kostenfrei https://doaj.org/toc/1680-7316 Journal toc kostenfrei https://doaj.org/toc/1680-7324 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_381 AR 22 2022 973-1013 |
| spelling |
10.5194/acp-22-973-2022 doi (DE-627)DOAJ074427709 (DE-599)DOAJc66e4584c9304a7fb91f64443d175e32 DE-627 ger DE-627 rakwb eng QC1-999 QD1-999 H. Yin verfasserin aut Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier <p<Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and gas–particle partitioning of semivolatile components. In this work, we present an extended version of the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model by incorporating the ions <span class="inline-formula"<I<sup<−</sup<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<IO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="f65f4e887cabea2ebafb5f7dab0ec269"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00001.svg" width="20pt" height="16pt" src="acp-22-973-2022-ie00001.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M3" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<HCO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="33pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="9e43ca72024f369b556f82b69154cc14"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00002.svg" width="33pt" height="16pt" src="acp-22-973-2022-ie00002.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M4" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<CO</mi<<mn mathvariant="normal"<3</mn<<mrow<<mn mathvariant="normal"<2</mn<<mo<-</mo<</mrow<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="30pt" height="17pt" class="svg-formula" dspmath="mathimg" md5hash="708cc15e926e2e8b80b13fc009ea14ba"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00003.svg" width="30pt" height="17pt" src="acp-22-973-2022-ie00003.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<OH<sup<−</sup<</span<, and <span class="inline-formula"<CO<sub<2(aq)</sub<</span< as new species. First, AIOMFAC ion interaction parameters for aqueous solutions were determined based on available thermodynamic data, such as water activity, mean molal activity coefficients, solubility, and vapor–liquid equilibrium measurements. Second, the interaction parameters for the new ions and various organic functional groups were optimized based on experimental data or, where data are scarce, alternative estimation methods such as multiple linear regression or a simple substitution by analogy approach. Additional bulk water activity and electrodynamic balance measurements were carried out to augment the database for the AIOMFAC parameter fit. While not optimal, we show that the use of alternative parameter estimation methods enables physically sound predictions and offers the benefit of a more broadly applicable model. Our implementation of the aqueous carbonate–bicarbonate–<span class="inline-formula"<CO<sub<2(aq)</sub<</span< system accounts for the associated temperature-dependent dissociation equilibria explicitly and enables closed- or open-system computations with respect to carbon dioxide equilibration with the gas phase. We discuss different numerical approaches for solving the coupled equilibrium conditions and highlight critical considerations when extremely acidic or basic mixtures are encountered.</p< <p<The fitted AIOMFAC model performance for inorganic aqueous systems is considered excellent over the whole range of mixture compositions where reference data are available. Moreover, the model provides physically meaningful predictions of water activity under highly concentrated conditions. For organic–inorganic mixtures involving new species, the model–measurement agreement is found to be good in most cases, especially at equilibrium relative humidities above <span class="inline-formula"<∼</span< 70 %; reasons for deviations are discussed. Several applications of the extended model are shown and discussed, including the effects of ignoring the auto-dissociation of water in carbonate systems, the effects of mixing bisulfate and bicarbonate compounds in closed- or open-system scenarios on pH and solution speciation, and the prediction of critical cloud condensation nucleus activation of <span class="inline-formula"<NaI</span< or <span class="inline-formula"<Na<sub<2</sub<CO<sub<3</sub<</span< particles mixed with suberic acid.</p< Physics Chemistry J. Dou verfasserin aut L. Klein verfasserin aut U. K. Krieger verfasserin aut A. Bain verfasserin aut B. J. Wallace verfasserin aut T. C. Preston verfasserin aut T. C. Preston verfasserin aut A. Zuend verfasserin aut In Atmospheric Chemistry and Physics Copernicus Publications, 2003 22(2022), Seite 973-1013 (DE-627)092499996 16807324 nnns volume:22 year:2022 pages:973-1013 https://doi.org/10.5194/acp-22-973-2022 kostenfrei https://doaj.org/article/c66e4584c9304a7fb91f64443d175e32 kostenfrei https://acp.copernicus.org/articles/22/973/2022/acp-22-973-2022.pdf kostenfrei https://doaj.org/toc/1680-7316 Journal toc kostenfrei https://doaj.org/toc/1680-7324 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_381 AR 22 2022 973-1013 |
| allfields_unstemmed |
10.5194/acp-22-973-2022 doi (DE-627)DOAJ074427709 (DE-599)DOAJc66e4584c9304a7fb91f64443d175e32 DE-627 ger DE-627 rakwb eng QC1-999 QD1-999 H. Yin verfasserin aut Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier <p<Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and gas–particle partitioning of semivolatile components. In this work, we present an extended version of the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model by incorporating the ions <span class="inline-formula"<I<sup<−</sup<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<IO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="f65f4e887cabea2ebafb5f7dab0ec269"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00001.svg" width="20pt" height="16pt" src="acp-22-973-2022-ie00001.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M3" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<HCO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="33pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="9e43ca72024f369b556f82b69154cc14"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00002.svg" width="33pt" height="16pt" src="acp-22-973-2022-ie00002.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M4" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<CO</mi<<mn mathvariant="normal"<3</mn<<mrow<<mn mathvariant="normal"<2</mn<<mo<-</mo<</mrow<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="30pt" height="17pt" class="svg-formula" dspmath="mathimg" md5hash="708cc15e926e2e8b80b13fc009ea14ba"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00003.svg" width="30pt" height="17pt" src="acp-22-973-2022-ie00003.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<OH<sup<−</sup<</span<, and <span class="inline-formula"<CO<sub<2(aq)</sub<</span< as new species. First, AIOMFAC ion interaction parameters for aqueous solutions were determined based on available thermodynamic data, such as water activity, mean molal activity coefficients, solubility, and vapor–liquid equilibrium measurements. Second, the interaction parameters for the new ions and various organic functional groups were optimized based on experimental data or, where data are scarce, alternative estimation methods such as multiple linear regression or a simple substitution by analogy approach. Additional bulk water activity and electrodynamic balance measurements were carried out to augment the database for the AIOMFAC parameter fit. While not optimal, we show that the use of alternative parameter estimation methods enables physically sound predictions and offers the benefit of a more broadly applicable model. Our implementation of the aqueous carbonate–bicarbonate–<span class="inline-formula"<CO<sub<2(aq)</sub<</span< system accounts for the associated temperature-dependent dissociation equilibria explicitly and enables closed- or open-system computations with respect to carbon dioxide equilibration with the gas phase. We discuss different numerical approaches for solving the coupled equilibrium conditions and highlight critical considerations when extremely acidic or basic mixtures are encountered.</p< <p<The fitted AIOMFAC model performance for inorganic aqueous systems is considered excellent over the whole range of mixture compositions where reference data are available. Moreover, the model provides physically meaningful predictions of water activity under highly concentrated conditions. For organic–inorganic mixtures involving new species, the model–measurement agreement is found to be good in most cases, especially at equilibrium relative humidities above <span class="inline-formula"<∼</span< 70 %; reasons for deviations are discussed. Several applications of the extended model are shown and discussed, including the effects of ignoring the auto-dissociation of water in carbonate systems, the effects of mixing bisulfate and bicarbonate compounds in closed- or open-system scenarios on pH and solution speciation, and the prediction of critical cloud condensation nucleus activation of <span class="inline-formula"<NaI</span< or <span class="inline-formula"<Na<sub<2</sub<CO<sub<3</sub<</span< particles mixed with suberic acid.</p< Physics Chemistry J. Dou verfasserin aut L. Klein verfasserin aut U. K. Krieger verfasserin aut A. Bain verfasserin aut B. J. Wallace verfasserin aut T. C. Preston verfasserin aut T. C. Preston verfasserin aut A. Zuend verfasserin aut In Atmospheric Chemistry and Physics Copernicus Publications, 2003 22(2022), Seite 973-1013 (DE-627)092499996 16807324 nnns volume:22 year:2022 pages:973-1013 https://doi.org/10.5194/acp-22-973-2022 kostenfrei https://doaj.org/article/c66e4584c9304a7fb91f64443d175e32 kostenfrei https://acp.copernicus.org/articles/22/973/2022/acp-22-973-2022.pdf kostenfrei https://doaj.org/toc/1680-7316 Journal toc kostenfrei https://doaj.org/toc/1680-7324 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_381 AR 22 2022 973-1013 |
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10.5194/acp-22-973-2022 doi (DE-627)DOAJ074427709 (DE-599)DOAJc66e4584c9304a7fb91f64443d175e32 DE-627 ger DE-627 rakwb eng QC1-999 QD1-999 H. Yin verfasserin aut Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier <p<Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and gas–particle partitioning of semivolatile components. In this work, we present an extended version of the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model by incorporating the ions <span class="inline-formula"<I<sup<−</sup<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<IO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="f65f4e887cabea2ebafb5f7dab0ec269"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00001.svg" width="20pt" height="16pt" src="acp-22-973-2022-ie00001.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M3" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<HCO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="33pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="9e43ca72024f369b556f82b69154cc14"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00002.svg" width="33pt" height="16pt" src="acp-22-973-2022-ie00002.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M4" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<CO</mi<<mn mathvariant="normal"<3</mn<<mrow<<mn mathvariant="normal"<2</mn<<mo<-</mo<</mrow<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="30pt" height="17pt" class="svg-formula" dspmath="mathimg" md5hash="708cc15e926e2e8b80b13fc009ea14ba"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00003.svg" width="30pt" height="17pt" src="acp-22-973-2022-ie00003.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<OH<sup<−</sup<</span<, and <span class="inline-formula"<CO<sub<2(aq)</sub<</span< as new species. First, AIOMFAC ion interaction parameters for aqueous solutions were determined based on available thermodynamic data, such as water activity, mean molal activity coefficients, solubility, and vapor–liquid equilibrium measurements. Second, the interaction parameters for the new ions and various organic functional groups were optimized based on experimental data or, where data are scarce, alternative estimation methods such as multiple linear regression or a simple substitution by analogy approach. Additional bulk water activity and electrodynamic balance measurements were carried out to augment the database for the AIOMFAC parameter fit. While not optimal, we show that the use of alternative parameter estimation methods enables physically sound predictions and offers the benefit of a more broadly applicable model. Our implementation of the aqueous carbonate–bicarbonate–<span class="inline-formula"<CO<sub<2(aq)</sub<</span< system accounts for the associated temperature-dependent dissociation equilibria explicitly and enables closed- or open-system computations with respect to carbon dioxide equilibration with the gas phase. We discuss different numerical approaches for solving the coupled equilibrium conditions and highlight critical considerations when extremely acidic or basic mixtures are encountered.</p< <p<The fitted AIOMFAC model performance for inorganic aqueous systems is considered excellent over the whole range of mixture compositions where reference data are available. Moreover, the model provides physically meaningful predictions of water activity under highly concentrated conditions. For organic–inorganic mixtures involving new species, the model–measurement agreement is found to be good in most cases, especially at equilibrium relative humidities above <span class="inline-formula"<∼</span< 70 %; reasons for deviations are discussed. Several applications of the extended model are shown and discussed, including the effects of ignoring the auto-dissociation of water in carbonate systems, the effects of mixing bisulfate and bicarbonate compounds in closed- or open-system scenarios on pH and solution speciation, and the prediction of critical cloud condensation nucleus activation of <span class="inline-formula"<NaI</span< or <span class="inline-formula"<Na<sub<2</sub<CO<sub<3</sub<</span< particles mixed with suberic acid.</p< Physics Chemistry J. Dou verfasserin aut L. Klein verfasserin aut U. K. Krieger verfasserin aut A. Bain verfasserin aut B. J. Wallace verfasserin aut T. C. Preston verfasserin aut T. C. Preston verfasserin aut A. Zuend verfasserin aut In Atmospheric Chemistry and Physics Copernicus Publications, 2003 22(2022), Seite 973-1013 (DE-627)092499996 16807324 nnns volume:22 year:2022 pages:973-1013 https://doi.org/10.5194/acp-22-973-2022 kostenfrei https://doaj.org/article/c66e4584c9304a7fb91f64443d175e32 kostenfrei https://acp.copernicus.org/articles/22/973/2022/acp-22-973-2022.pdf kostenfrei https://doaj.org/toc/1680-7316 Journal toc kostenfrei https://doaj.org/toc/1680-7324 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_381 AR 22 2022 973-1013 |
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10.5194/acp-22-973-2022 doi (DE-627)DOAJ074427709 (DE-599)DOAJc66e4584c9304a7fb91f64443d175e32 DE-627 ger DE-627 rakwb eng QC1-999 QD1-999 H. Yin verfasserin aut Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation 2022 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier <p<Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and gas–particle partitioning of semivolatile components. In this work, we present an extended version of the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model by incorporating the ions <span class="inline-formula"<I<sup<−</sup<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<IO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="f65f4e887cabea2ebafb5f7dab0ec269"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00001.svg" width="20pt" height="16pt" src="acp-22-973-2022-ie00001.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M3" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<HCO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="33pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="9e43ca72024f369b556f82b69154cc14"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00002.svg" width="33pt" height="16pt" src="acp-22-973-2022-ie00002.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M4" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<CO</mi<<mn mathvariant="normal"<3</mn<<mrow<<mn mathvariant="normal"<2</mn<<mo<-</mo<</mrow<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="30pt" height="17pt" class="svg-formula" dspmath="mathimg" md5hash="708cc15e926e2e8b80b13fc009ea14ba"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00003.svg" width="30pt" height="17pt" src="acp-22-973-2022-ie00003.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<OH<sup<−</sup<</span<, and <span class="inline-formula"<CO<sub<2(aq)</sub<</span< as new species. First, AIOMFAC ion interaction parameters for aqueous solutions were determined based on available thermodynamic data, such as water activity, mean molal activity coefficients, solubility, and vapor–liquid equilibrium measurements. Second, the interaction parameters for the new ions and various organic functional groups were optimized based on experimental data or, where data are scarce, alternative estimation methods such as multiple linear regression or a simple substitution by analogy approach. Additional bulk water activity and electrodynamic balance measurements were carried out to augment the database for the AIOMFAC parameter fit. While not optimal, we show that the use of alternative parameter estimation methods enables physically sound predictions and offers the benefit of a more broadly applicable model. Our implementation of the aqueous carbonate–bicarbonate–<span class="inline-formula"<CO<sub<2(aq)</sub<</span< system accounts for the associated temperature-dependent dissociation equilibria explicitly and enables closed- or open-system computations with respect to carbon dioxide equilibration with the gas phase. We discuss different numerical approaches for solving the coupled equilibrium conditions and highlight critical considerations when extremely acidic or basic mixtures are encountered.</p< <p<The fitted AIOMFAC model performance for inorganic aqueous systems is considered excellent over the whole range of mixture compositions where reference data are available. Moreover, the model provides physically meaningful predictions of water activity under highly concentrated conditions. For organic–inorganic mixtures involving new species, the model–measurement agreement is found to be good in most cases, especially at equilibrium relative humidities above <span class="inline-formula"<∼</span< 70 %; reasons for deviations are discussed. Several applications of the extended model are shown and discussed, including the effects of ignoring the auto-dissociation of water in carbonate systems, the effects of mixing bisulfate and bicarbonate compounds in closed- or open-system scenarios on pH and solution speciation, and the prediction of critical cloud condensation nucleus activation of <span class="inline-formula"<NaI</span< or <span class="inline-formula"<Na<sub<2</sub<CO<sub<3</sub<</span< particles mixed with suberic acid.</p< Physics Chemistry J. Dou verfasserin aut L. Klein verfasserin aut U. K. Krieger verfasserin aut A. Bain verfasserin aut B. J. Wallace verfasserin aut T. C. Preston verfasserin aut T. C. Preston verfasserin aut A. Zuend verfasserin aut In Atmospheric Chemistry and Physics Copernicus Publications, 2003 22(2022), Seite 973-1013 (DE-627)092499996 16807324 nnns volume:22 year:2022 pages:973-1013 https://doi.org/10.5194/acp-22-973-2022 kostenfrei https://doaj.org/article/c66e4584c9304a7fb91f64443d175e32 kostenfrei https://acp.copernicus.org/articles/22/973/2022/acp-22-973-2022.pdf kostenfrei https://doaj.org/toc/1680-7316 Journal toc kostenfrei https://doaj.org/toc/1680-7324 Journal toc kostenfrei GBV_USEFLAG_A SYSFLAG_A GBV_DOAJ GBV_ILN_381 AR 22 2022 973-1013 |
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First, AIOMFAC ion interaction parameters for aqueous solutions were determined based on available thermodynamic data, such as water activity, mean molal activity coefficients, solubility, and vapor–liquid equilibrium measurements. Second, the interaction parameters for the new ions and various organic functional groups were optimized based on experimental data or, where data are scarce, alternative estimation methods such as multiple linear regression or a simple substitution by analogy approach. Additional bulk water activity and electrodynamic balance measurements were carried out to augment the database for the AIOMFAC parameter fit. While not optimal, we show that the use of alternative parameter estimation methods enables physically sound predictions and offers the benefit of a more broadly applicable model. Our implementation of the aqueous carbonate–bicarbonate–<span class="inline-formula"<CO<sub<2(aq)</sub<</span< system accounts for the associated temperature-dependent dissociation equilibria explicitly and enables closed- or open-system computations with respect to carbon dioxide equilibration with the gas phase. We discuss different numerical approaches for solving the coupled equilibrium conditions and highlight critical considerations when extremely acidic or basic mixtures are encountered.</p< <p<The fitted AIOMFAC model performance for inorganic aqueous systems is considered excellent over the whole range of mixture compositions where reference data are available. Moreover, the model provides physically meaningful predictions of water activity under highly concentrated conditions. For organic–inorganic mixtures involving new species, the model–measurement agreement is found to be good in most cases, especially at equilibrium relative humidities above <span class="inline-formula"<∼</span< 70 %; reasons for deviations are discussed. 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Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation |
| abstract |
<p<Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and gas–particle partitioning of semivolatile components. In this work, we present an extended version of the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model by incorporating the ions <span class="inline-formula"<I<sup<−</sup<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<IO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="f65f4e887cabea2ebafb5f7dab0ec269"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00001.svg" width="20pt" height="16pt" src="acp-22-973-2022-ie00001.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M3" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<HCO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="33pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="9e43ca72024f369b556f82b69154cc14"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00002.svg" width="33pt" height="16pt" src="acp-22-973-2022-ie00002.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M4" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<CO</mi<<mn mathvariant="normal"<3</mn<<mrow<<mn mathvariant="normal"<2</mn<<mo<-</mo<</mrow<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="30pt" height="17pt" class="svg-formula" dspmath="mathimg" md5hash="708cc15e926e2e8b80b13fc009ea14ba"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00003.svg" width="30pt" height="17pt" src="acp-22-973-2022-ie00003.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<OH<sup<−</sup<</span<, and <span class="inline-formula"<CO<sub<2(aq)</sub<</span< as new species. First, AIOMFAC ion interaction parameters for aqueous solutions were determined based on available thermodynamic data, such as water activity, mean molal activity coefficients, solubility, and vapor–liquid equilibrium measurements. Second, the interaction parameters for the new ions and various organic functional groups were optimized based on experimental data or, where data are scarce, alternative estimation methods such as multiple linear regression or a simple substitution by analogy approach. Additional bulk water activity and electrodynamic balance measurements were carried out to augment the database for the AIOMFAC parameter fit. While not optimal, we show that the use of alternative parameter estimation methods enables physically sound predictions and offers the benefit of a more broadly applicable model. Our implementation of the aqueous carbonate–bicarbonate–<span class="inline-formula"<CO<sub<2(aq)</sub<</span< system accounts for the associated temperature-dependent dissociation equilibria explicitly and enables closed- or open-system computations with respect to carbon dioxide equilibration with the gas phase. We discuss different numerical approaches for solving the coupled equilibrium conditions and highlight critical considerations when extremely acidic or basic mixtures are encountered.</p< <p<The fitted AIOMFAC model performance for inorganic aqueous systems is considered excellent over the whole range of mixture compositions where reference data are available. Moreover, the model provides physically meaningful predictions of water activity under highly concentrated conditions. For organic–inorganic mixtures involving new species, the model–measurement agreement is found to be good in most cases, especially at equilibrium relative humidities above <span class="inline-formula"<∼</span< 70 %; reasons for deviations are discussed. Several applications of the extended model are shown and discussed, including the effects of ignoring the auto-dissociation of water in carbonate systems, the effects of mixing bisulfate and bicarbonate compounds in closed- or open-system scenarios on pH and solution speciation, and the prediction of critical cloud condensation nucleus activation of <span class="inline-formula"<NaI</span< or <span class="inline-formula"<Na<sub<2</sub<CO<sub<3</sub<</span< particles mixed with suberic acid.</p< |
| abstractGer |
<p<Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and gas–particle partitioning of semivolatile components. In this work, we present an extended version of the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model by incorporating the ions <span class="inline-formula"<I<sup<−</sup<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<IO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="f65f4e887cabea2ebafb5f7dab0ec269"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00001.svg" width="20pt" height="16pt" src="acp-22-973-2022-ie00001.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M3" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<HCO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="33pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="9e43ca72024f369b556f82b69154cc14"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00002.svg" width="33pt" height="16pt" src="acp-22-973-2022-ie00002.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M4" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<CO</mi<<mn mathvariant="normal"<3</mn<<mrow<<mn mathvariant="normal"<2</mn<<mo<-</mo<</mrow<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="30pt" height="17pt" class="svg-formula" dspmath="mathimg" md5hash="708cc15e926e2e8b80b13fc009ea14ba"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00003.svg" width="30pt" height="17pt" src="acp-22-973-2022-ie00003.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<OH<sup<−</sup<</span<, and <span class="inline-formula"<CO<sub<2(aq)</sub<</span< as new species. First, AIOMFAC ion interaction parameters for aqueous solutions were determined based on available thermodynamic data, such as water activity, mean molal activity coefficients, solubility, and vapor–liquid equilibrium measurements. Second, the interaction parameters for the new ions and various organic functional groups were optimized based on experimental data or, where data are scarce, alternative estimation methods such as multiple linear regression or a simple substitution by analogy approach. Additional bulk water activity and electrodynamic balance measurements were carried out to augment the database for the AIOMFAC parameter fit. While not optimal, we show that the use of alternative parameter estimation methods enables physically sound predictions and offers the benefit of a more broadly applicable model. Our implementation of the aqueous carbonate–bicarbonate–<span class="inline-formula"<CO<sub<2(aq)</sub<</span< system accounts for the associated temperature-dependent dissociation equilibria explicitly and enables closed- or open-system computations with respect to carbon dioxide equilibration with the gas phase. We discuss different numerical approaches for solving the coupled equilibrium conditions and highlight critical considerations when extremely acidic or basic mixtures are encountered.</p< <p<The fitted AIOMFAC model performance for inorganic aqueous systems is considered excellent over the whole range of mixture compositions where reference data are available. Moreover, the model provides physically meaningful predictions of water activity under highly concentrated conditions. For organic–inorganic mixtures involving new species, the model–measurement agreement is found to be good in most cases, especially at equilibrium relative humidities above <span class="inline-formula"<∼</span< 70 %; reasons for deviations are discussed. Several applications of the extended model are shown and discussed, including the effects of ignoring the auto-dissociation of water in carbonate systems, the effects of mixing bisulfate and bicarbonate compounds in closed- or open-system scenarios on pH and solution speciation, and the prediction of critical cloud condensation nucleus activation of <span class="inline-formula"<NaI</span< or <span class="inline-formula"<Na<sub<2</sub<CO<sub<3</sub<</span< particles mixed with suberic acid.</p< |
| abstract_unstemmed |
<p<Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and gas–particle partitioning of semivolatile components. In this work, we present an extended version of the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model by incorporating the ions <span class="inline-formula"<I<sup<−</sup<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<IO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="f65f4e887cabea2ebafb5f7dab0ec269"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00001.svg" width="20pt" height="16pt" src="acp-22-973-2022-ie00001.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M3" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<HCO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="33pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="9e43ca72024f369b556f82b69154cc14"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00002.svg" width="33pt" height="16pt" src="acp-22-973-2022-ie00002.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M4" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<CO</mi<<mn mathvariant="normal"<3</mn<<mrow<<mn mathvariant="normal"<2</mn<<mo<-</mo<</mrow<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="30pt" height="17pt" class="svg-formula" dspmath="mathimg" md5hash="708cc15e926e2e8b80b13fc009ea14ba"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00003.svg" width="30pt" height="17pt" src="acp-22-973-2022-ie00003.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<OH<sup<−</sup<</span<, and <span class="inline-formula"<CO<sub<2(aq)</sub<</span< as new species. First, AIOMFAC ion interaction parameters for aqueous solutions were determined based on available thermodynamic data, such as water activity, mean molal activity coefficients, solubility, and vapor–liquid equilibrium measurements. Second, the interaction parameters for the new ions and various organic functional groups were optimized based on experimental data or, where data are scarce, alternative estimation methods such as multiple linear regression or a simple substitution by analogy approach. Additional bulk water activity and electrodynamic balance measurements were carried out to augment the database for the AIOMFAC parameter fit. While not optimal, we show that the use of alternative parameter estimation methods enables physically sound predictions and offers the benefit of a more broadly applicable model. Our implementation of the aqueous carbonate–bicarbonate–<span class="inline-formula"<CO<sub<2(aq)</sub<</span< system accounts for the associated temperature-dependent dissociation equilibria explicitly and enables closed- or open-system computations with respect to carbon dioxide equilibration with the gas phase. We discuss different numerical approaches for solving the coupled equilibrium conditions and highlight critical considerations when extremely acidic or basic mixtures are encountered.</p< <p<The fitted AIOMFAC model performance for inorganic aqueous systems is considered excellent over the whole range of mixture compositions where reference data are available. Moreover, the model provides physically meaningful predictions of water activity under highly concentrated conditions. For organic–inorganic mixtures involving new species, the model–measurement agreement is found to be good in most cases, especially at equilibrium relative humidities above <span class="inline-formula"<∼</span< 70 %; reasons for deviations are discussed. Several applications of the extended model are shown and discussed, including the effects of ignoring the auto-dissociation of water in carbonate systems, the effects of mixing bisulfate and bicarbonate compounds in closed- or open-system scenarios on pH and solution speciation, and the prediction of critical cloud condensation nucleus activation of <span class="inline-formula"<NaI</span< or <span class="inline-formula"<Na<sub<2</sub<CO<sub<3</sub<</span< particles mixed with suberic acid.</p< |
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Yin</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Extension of the AIOMFAC model by iodine and carbonate species: applications for aerosol acidity and cloud droplet activation</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2022</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a"><p<Iodine and carbonate species are important components in marine and dust aerosols, respectively. The non-ideal interactions between these species and other inorganic and organic compounds within aqueous particle phases affect hygroscopicity, acidity, and gas–particle partitioning of semivolatile components. In this work, we present an extended version of the Aerosol Inorganic–Organic Mixtures Functional groups Activity Coefficients (AIOMFAC) model by incorporating the ions <span class="inline-formula"<I<sup<−</sup<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M2" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<IO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="20pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="f65f4e887cabea2ebafb5f7dab0ec269"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00001.svg" width="20pt" height="16pt" src="acp-22-973-2022-ie00001.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M3" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<HCO</mi<<mn mathvariant="normal"<3</mn<<mo<-</mo<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="33pt" height="16pt" class="svg-formula" dspmath="mathimg" md5hash="9e43ca72024f369b556f82b69154cc14"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00002.svg" width="33pt" height="16pt" src="acp-22-973-2022-ie00002.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<<math xmlns="http://www.w3.org/1998/Math/MathML" id="M4" display="inline" overflow="scroll" dspmath="mathml"<<mrow class="chem"<<msubsup<<mi mathvariant="normal"<CO</mi<<mn mathvariant="normal"<3</mn<<mrow<<mn mathvariant="normal"<2</mn<<mo<-</mo<</mrow<</msubsup<</mrow<</math<<span<<svg:svg xmlns:svg="http://www.w3.org/2000/svg" width="30pt" height="17pt" class="svg-formula" dspmath="mathimg" md5hash="708cc15e926e2e8b80b13fc009ea14ba"<<svg:image xmlns:xlink="http://www.w3.org/1999/xlink" xlink:href="acp-22-973-2022-ie00003.svg" width="30pt" height="17pt" src="acp-22-973-2022-ie00003.png"/<</svg:svg<</span<</span<, <span class="inline-formula"<OH<sup<−</sup<</span<, and <span class="inline-formula"<CO<sub<2(aq)</sub<</span< as new species. First, AIOMFAC ion interaction parameters for aqueous solutions were determined based on available thermodynamic data, such as water activity, mean molal activity coefficients, solubility, and vapor–liquid equilibrium measurements. Second, the interaction parameters for the new ions and various organic functional groups were optimized based on experimental data or, where data are scarce, alternative estimation methods such as multiple linear regression or a simple substitution by analogy approach. Additional bulk water activity and electrodynamic balance measurements were carried out to augment the database for the AIOMFAC parameter fit. While not optimal, we show that the use of alternative parameter estimation methods enables physically sound predictions and offers the benefit of a more broadly applicable model. Our implementation of the aqueous carbonate–bicarbonate–<span class="inline-formula"<CO<sub<2(aq)</sub<</span< system accounts for the associated temperature-dependent dissociation equilibria explicitly and enables closed- or open-system computations with respect to carbon dioxide equilibration with the gas phase. We discuss different numerical approaches for solving the coupled equilibrium conditions and highlight critical considerations when extremely acidic or basic mixtures are encountered.</p< <p<The fitted AIOMFAC model performance for inorganic aqueous systems is considered excellent over the whole range of mixture compositions where reference data are available. Moreover, the model provides physically meaningful predictions of water activity under highly concentrated conditions. For organic–inorganic mixtures involving new species, the model–measurement agreement is found to be good in most cases, especially at equilibrium relative humidities above <span class="inline-formula"<∼</span< 70 %; reasons for deviations are discussed. Several applications of the extended model are shown and discussed, including the effects of ignoring the auto-dissociation of water in carbonate systems, the effects of mixing bisulfate and bicarbonate compounds in closed- or open-system scenarios on pH and solution speciation, and the prediction of critical cloud condensation nucleus activation of <span class="inline-formula"<NaI</span< or <span class="inline-formula"<Na<sub<2</sub<CO<sub<3</sub<</span< particles mixed with suberic acid.</p<</subfield></datafield><datafield tag="653" ind1=" " ind2="0"><subfield code="a">Physics</subfield></datafield><datafield tag="653" ind1=" " ind2="0"><subfield code="a">Chemistry</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">J. Dou</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">L. Klein</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">U. K. Krieger</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">A. Bain</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">B. J. Wallace</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">T. C. Preston</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">T. C. Preston</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="0" ind2=" "><subfield code="a">A. Zuend</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">In</subfield><subfield code="t">Atmospheric Chemistry and Physics</subfield><subfield code="d">Copernicus Publications, 2003</subfield><subfield code="g">22(2022), Seite 973-1013</subfield><subfield code="w">(DE-627)092499996</subfield><subfield code="x">16807324</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:22</subfield><subfield code="g">year:2022</subfield><subfield code="g">pages:973-1013</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doi.org/10.5194/acp-22-973-2022</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://doaj.org/article/c66e4584c9304a7fb91f64443d175e32</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://acp.copernicus.org/articles/22/973/2022/acp-22-973-2022.pdf</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="u">https://doaj.org/toc/1680-7316</subfield><subfield code="y">Journal toc</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="856" ind1="4" ind2="2"><subfield code="u">https://doaj.org/toc/1680-7324</subfield><subfield code="y">Journal toc</subfield><subfield code="z">kostenfrei</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_DOAJ</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_381</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">22</subfield><subfield code="j">2022</subfield><subfield code="h">973-1013</subfield></datafield></record></collection>
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