Formation of the H
The detailed structure and clustering free energy of aerosol particles are important for understanding of new particle formation from molecules and ions in the atmosphere. In this paper, configurations of the H 2 SO 4 ·HSO − 4 dimer were sampled with meta-dynamics aided ab initio molecular dynamics...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Wang, Yabing [verfasserIn] |
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| Format: |
Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2016 |
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| Rechteinformationen: |
Nutzungsrecht: © 2016 Informa UK Limited, trading as Taylor & Francis Group 2016 |
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| Schlagwörter: |
meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulation |
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| Übergeordnetes Werk: |
Enthalten in: Molecular physics - London : Taylor & Francis, 1958, 114(2016), 23, Seite 3475 |
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| Übergeordnetes Werk: |
volume:114 ; year:2016 ; number:23 ; pages:3475 |
| Links: |
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| DOI / URN: |
10.1080/00268976.2016.1238522 |
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| 520 | |a The detailed structure and clustering free energy of aerosol particles are important for understanding of new particle formation from molecules and ions in the atmosphere. In this paper, configurations of the H 2 SO 4 ·HSO − 4 dimer were sampled with meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulations. Based on the rigid rotor harmonic oscillator (RRHO) approximation and the law of mass action, the binding free energies (ΔG) of the dimer in the most stable configuration were calculated for three atmospheric circumstances, i.e. at the ground level and in the middle and upper troposphere. The results show that, the most stable H 2 SO 4 ·HSO − 4 dimer is combined via triple O-H⋅⋅⋅O hydrogen bonds. It can be generated efficiently in both the middle and upper troposphere, but not at the ground level. All our simulations were carried out at the level of hybrid density functional theory (PBE0, hybrid-DFT), which is more accurate than DFT only. | ||
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10.1080/00268976.2016.1238522 doi PQ20170501 (DE-627)OLC1988271118 (DE-599)GBVOLC1988271118 (PRQ)informaworld_taylorfrancis_10_1080_00268976_2016_12385220 (KEY)0082863720160000114002303475formationoftheh DE-627 ger DE-627 rakwb eng 570 530 DE-600 Wang, Yabing verfasserin aut Formation of the H 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier The detailed structure and clustering free energy of aerosol particles are important for understanding of new particle formation from molecules and ions in the atmosphere. In this paper, configurations of the H 2 SO 4 ·HSO − 4 dimer were sampled with meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulations. Based on the rigid rotor harmonic oscillator (RRHO) approximation and the law of mass action, the binding free energies (ΔG) of the dimer in the most stable configuration were calculated for three atmospheric circumstances, i.e. at the ground level and in the middle and upper troposphere. The results show that, the most stable H 2 SO 4 ·HSO − 4 dimer is combined via triple O-H⋅⋅⋅O hydrogen bonds. It can be generated efficiently in both the middle and upper troposphere, but not at the ground level. All our simulations were carried out at the level of hybrid density functional theory (PBE0, hybrid-DFT), which is more accurate than DFT only. Nutzungsrecht: © 2016 Informa UK Limited, trading as Taylor & Francis Group 2016 clustering free energy meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulation Sulphuric acid cluster Huang, Yugai oth Gu, Bin oth Xiao, Xue oth Liang, Ding oth Rao, Weifeng oth Enthalten in Molecular physics London : Taylor & Francis, 1958 114(2016), 23, Seite 3475 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:114 year:2016 number:23 pages:3475 http://dx.doi.org/10.1080/00268976.2016.1238522 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1238522 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 114 2016 23 3475 |
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10.1080/00268976.2016.1238522 doi PQ20170501 (DE-627)OLC1988271118 (DE-599)GBVOLC1988271118 (PRQ)informaworld_taylorfrancis_10_1080_00268976_2016_12385220 (KEY)0082863720160000114002303475formationoftheh DE-627 ger DE-627 rakwb eng 570 530 DE-600 Wang, Yabing verfasserin aut Formation of the H 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier The detailed structure and clustering free energy of aerosol particles are important for understanding of new particle formation from molecules and ions in the atmosphere. In this paper, configurations of the H 2 SO 4 ·HSO − 4 dimer were sampled with meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulations. Based on the rigid rotor harmonic oscillator (RRHO) approximation and the law of mass action, the binding free energies (ΔG) of the dimer in the most stable configuration were calculated for three atmospheric circumstances, i.e. at the ground level and in the middle and upper troposphere. The results show that, the most stable H 2 SO 4 ·HSO − 4 dimer is combined via triple O-H⋅⋅⋅O hydrogen bonds. It can be generated efficiently in both the middle and upper troposphere, but not at the ground level. All our simulations were carried out at the level of hybrid density functional theory (PBE0, hybrid-DFT), which is more accurate than DFT only. Nutzungsrecht: © 2016 Informa UK Limited, trading as Taylor & Francis Group 2016 clustering free energy meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulation Sulphuric acid cluster Huang, Yugai oth Gu, Bin oth Xiao, Xue oth Liang, Ding oth Rao, Weifeng oth Enthalten in Molecular physics London : Taylor & Francis, 1958 114(2016), 23, Seite 3475 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:114 year:2016 number:23 pages:3475 http://dx.doi.org/10.1080/00268976.2016.1238522 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1238522 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 114 2016 23 3475 |
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10.1080/00268976.2016.1238522 doi PQ20170501 (DE-627)OLC1988271118 (DE-599)GBVOLC1988271118 (PRQ)informaworld_taylorfrancis_10_1080_00268976_2016_12385220 (KEY)0082863720160000114002303475formationoftheh DE-627 ger DE-627 rakwb eng 570 530 DE-600 Wang, Yabing verfasserin aut Formation of the H 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier The detailed structure and clustering free energy of aerosol particles are important for understanding of new particle formation from molecules and ions in the atmosphere. In this paper, configurations of the H 2 SO 4 ·HSO − 4 dimer were sampled with meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulations. Based on the rigid rotor harmonic oscillator (RRHO) approximation and the law of mass action, the binding free energies (ΔG) of the dimer in the most stable configuration were calculated for three atmospheric circumstances, i.e. at the ground level and in the middle and upper troposphere. The results show that, the most stable H 2 SO 4 ·HSO − 4 dimer is combined via triple O-H⋅⋅⋅O hydrogen bonds. It can be generated efficiently in both the middle and upper troposphere, but not at the ground level. All our simulations were carried out at the level of hybrid density functional theory (PBE0, hybrid-DFT), which is more accurate than DFT only. Nutzungsrecht: © 2016 Informa UK Limited, trading as Taylor & Francis Group 2016 clustering free energy meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulation Sulphuric acid cluster Huang, Yugai oth Gu, Bin oth Xiao, Xue oth Liang, Ding oth Rao, Weifeng oth Enthalten in Molecular physics London : Taylor & Francis, 1958 114(2016), 23, Seite 3475 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:114 year:2016 number:23 pages:3475 http://dx.doi.org/10.1080/00268976.2016.1238522 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1238522 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 114 2016 23 3475 |
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10.1080/00268976.2016.1238522 doi PQ20170501 (DE-627)OLC1988271118 (DE-599)GBVOLC1988271118 (PRQ)informaworld_taylorfrancis_10_1080_00268976_2016_12385220 (KEY)0082863720160000114002303475formationoftheh DE-627 ger DE-627 rakwb eng 570 530 DE-600 Wang, Yabing verfasserin aut Formation of the H 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier The detailed structure and clustering free energy of aerosol particles are important for understanding of new particle formation from molecules and ions in the atmosphere. In this paper, configurations of the H 2 SO 4 ·HSO − 4 dimer were sampled with meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulations. Based on the rigid rotor harmonic oscillator (RRHO) approximation and the law of mass action, the binding free energies (ΔG) of the dimer in the most stable configuration were calculated for three atmospheric circumstances, i.e. at the ground level and in the middle and upper troposphere. The results show that, the most stable H 2 SO 4 ·HSO − 4 dimer is combined via triple O-H⋅⋅⋅O hydrogen bonds. It can be generated efficiently in both the middle and upper troposphere, but not at the ground level. All our simulations were carried out at the level of hybrid density functional theory (PBE0, hybrid-DFT), which is more accurate than DFT only. Nutzungsrecht: © 2016 Informa UK Limited, trading as Taylor & Francis Group 2016 clustering free energy meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulation Sulphuric acid cluster Huang, Yugai oth Gu, Bin oth Xiao, Xue oth Liang, Ding oth Rao, Weifeng oth Enthalten in Molecular physics London : Taylor & Francis, 1958 114(2016), 23, Seite 3475 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:114 year:2016 number:23 pages:3475 http://dx.doi.org/10.1080/00268976.2016.1238522 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1238522 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 114 2016 23 3475 |
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10.1080/00268976.2016.1238522 doi PQ20170501 (DE-627)OLC1988271118 (DE-599)GBVOLC1988271118 (PRQ)informaworld_taylorfrancis_10_1080_00268976_2016_12385220 (KEY)0082863720160000114002303475formationoftheh DE-627 ger DE-627 rakwb eng 570 530 DE-600 Wang, Yabing verfasserin aut Formation of the H 2016 Text txt rdacontent ohne Hilfsmittel zu benutzen n rdamedia Band nc rdacarrier The detailed structure and clustering free energy of aerosol particles are important for understanding of new particle formation from molecules and ions in the atmosphere. In this paper, configurations of the H 2 SO 4 ·HSO − 4 dimer were sampled with meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulations. Based on the rigid rotor harmonic oscillator (RRHO) approximation and the law of mass action, the binding free energies (ΔG) of the dimer in the most stable configuration were calculated for three atmospheric circumstances, i.e. at the ground level and in the middle and upper troposphere. The results show that, the most stable H 2 SO 4 ·HSO − 4 dimer is combined via triple O-H⋅⋅⋅O hydrogen bonds. It can be generated efficiently in both the middle and upper troposphere, but not at the ground level. All our simulations were carried out at the level of hybrid density functional theory (PBE0, hybrid-DFT), which is more accurate than DFT only. Nutzungsrecht: © 2016 Informa UK Limited, trading as Taylor & Francis Group 2016 clustering free energy meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulation Sulphuric acid cluster Huang, Yugai oth Gu, Bin oth Xiao, Xue oth Liang, Ding oth Rao, Weifeng oth Enthalten in Molecular physics London : Taylor & Francis, 1958 114(2016), 23, Seite 3475 (DE-627)129602140 (DE-600)241517-3 (DE-576)015095878 0026-8976 nnns volume:114 year:2016 number:23 pages:3475 http://dx.doi.org/10.1080/00268976.2016.1238522 Volltext http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1238522 GBV_USEFLAG_A SYSFLAG_A GBV_OLC SSG-OLC-PHY SSG-OLC-PHA SSG-OLC-DE-84 GBV_ILN_59 GBV_ILN_70 AR 114 2016 23 3475 |
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Formation of the H |
| abstract |
The detailed structure and clustering free energy of aerosol particles are important for understanding of new particle formation from molecules and ions in the atmosphere. In this paper, configurations of the H 2 SO 4 ·HSO − 4 dimer were sampled with meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulations. Based on the rigid rotor harmonic oscillator (RRHO) approximation and the law of mass action, the binding free energies (ΔG) of the dimer in the most stable configuration were calculated for three atmospheric circumstances, i.e. at the ground level and in the middle and upper troposphere. The results show that, the most stable H 2 SO 4 ·HSO − 4 dimer is combined via triple O-H⋅⋅⋅O hydrogen bonds. It can be generated efficiently in both the middle and upper troposphere, but not at the ground level. All our simulations were carried out at the level of hybrid density functional theory (PBE0, hybrid-DFT), which is more accurate than DFT only. |
| abstractGer |
The detailed structure and clustering free energy of aerosol particles are important for understanding of new particle formation from molecules and ions in the atmosphere. In this paper, configurations of the H 2 SO 4 ·HSO − 4 dimer were sampled with meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulations. Based on the rigid rotor harmonic oscillator (RRHO) approximation and the law of mass action, the binding free energies (ΔG) of the dimer in the most stable configuration were calculated for three atmospheric circumstances, i.e. at the ground level and in the middle and upper troposphere. The results show that, the most stable H 2 SO 4 ·HSO − 4 dimer is combined via triple O-H⋅⋅⋅O hydrogen bonds. It can be generated efficiently in both the middle and upper troposphere, but not at the ground level. All our simulations were carried out at the level of hybrid density functional theory (PBE0, hybrid-DFT), which is more accurate than DFT only. |
| abstract_unstemmed |
The detailed structure and clustering free energy of aerosol particles are important for understanding of new particle formation from molecules and ions in the atmosphere. In this paper, configurations of the H 2 SO 4 ·HSO − 4 dimer were sampled with meta-dynamics aided ab initio molecular dynamics (MTD-AIMD) simulations. Based on the rigid rotor harmonic oscillator (RRHO) approximation and the law of mass action, the binding free energies (ΔG) of the dimer in the most stable configuration were calculated for three atmospheric circumstances, i.e. at the ground level and in the middle and upper troposphere. The results show that, the most stable H 2 SO 4 ·HSO − 4 dimer is combined via triple O-H⋅⋅⋅O hydrogen bonds. It can be generated efficiently in both the middle and upper troposphere, but not at the ground level. All our simulations were carried out at the level of hybrid density functional theory (PBE0, hybrid-DFT), which is more accurate than DFT only. |
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Formation of the H |
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http://dx.doi.org/10.1080/00268976.2016.1238522 http://www.tandfonline.com/doi/abs/10.1080/00268976.2016.1238522 |
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Huang, Yugai Gu, Bin Xiao, Xue Liang, Ding Rao, Weifeng |
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