Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KCl-LiCl mixtures
A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molte...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Lv, Xinyu [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2017transfer abstract |
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| Umfang: |
9 |
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| Übergeordnetes Werk: |
Enthalten in: Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects - Moreno-Cabezali, Belen Maria ELSEVIER, 2020, an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids, New York, NY [u.a.] |
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| Übergeordnetes Werk: |
volume:229 ; year:2017 ; pages:330-338 ; extent:9 |
| Links: |
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| DOI / URN: |
10.1016/j.molliq.2016.12.091 |
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| 520 | |a A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. | ||
| 520 | |a A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. | ||
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| 700 | 1 | |a Shu, Da |4 oth | |
| 700 | 1 | |a Sun, Baode |4 oth | |
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10.1016/j.molliq.2016.12.091 doi GBVA2017004000010.pica (DE-627)ELV014843838 (ELSEVIER)S0167-7322(16)32513-2 DE-627 ger DE-627 rakwb eng 540 540 DE-600 004 VZ 85.35 bkl 54.80 bkl Lv, Xinyu verfasserin aut Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KCl-LiCl mixtures 2017transfer abstract 9 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. Dong, Anping oth Dai, Yongbing oth Wang, Jun oth Shu, Da oth Sun, Baode oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:229 year:2017 pages:330-338 extent:9 https://doi.org/10.1016/j.molliq.2016.12.091 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 229 2017 330-338 9 045F 540 |
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10.1016/j.molliq.2016.12.091 doi GBVA2017004000010.pica (DE-627)ELV014843838 (ELSEVIER)S0167-7322(16)32513-2 DE-627 ger DE-627 rakwb eng 540 540 DE-600 004 VZ 85.35 bkl 54.80 bkl Lv, Xinyu verfasserin aut Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KCl-LiCl mixtures 2017transfer abstract 9 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. Dong, Anping oth Dai, Yongbing oth Wang, Jun oth Shu, Da oth Sun, Baode oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:229 year:2017 pages:330-338 extent:9 https://doi.org/10.1016/j.molliq.2016.12.091 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 229 2017 330-338 9 045F 540 |
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10.1016/j.molliq.2016.12.091 doi GBVA2017004000010.pica (DE-627)ELV014843838 (ELSEVIER)S0167-7322(16)32513-2 DE-627 ger DE-627 rakwb eng 540 540 DE-600 004 VZ 85.35 bkl 54.80 bkl Lv, Xinyu verfasserin aut Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KCl-LiCl mixtures 2017transfer abstract 9 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. Dong, Anping oth Dai, Yongbing oth Wang, Jun oth Shu, Da oth Sun, Baode oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:229 year:2017 pages:330-338 extent:9 https://doi.org/10.1016/j.molliq.2016.12.091 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 229 2017 330-338 9 045F 540 |
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10.1016/j.molliq.2016.12.091 doi GBVA2017004000010.pica (DE-627)ELV014843838 (ELSEVIER)S0167-7322(16)32513-2 DE-627 ger DE-627 rakwb eng 540 540 DE-600 004 VZ 85.35 bkl 54.80 bkl Lv, Xinyu verfasserin aut Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KCl-LiCl mixtures 2017transfer abstract 9 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. Dong, Anping oth Dai, Yongbing oth Wang, Jun oth Shu, Da oth Sun, Baode oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:229 year:2017 pages:330-338 extent:9 https://doi.org/10.1016/j.molliq.2016.12.091 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 229 2017 330-338 9 045F 540 |
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10.1016/j.molliq.2016.12.091 doi GBVA2017004000010.pica (DE-627)ELV014843838 (ELSEVIER)S0167-7322(16)32513-2 DE-627 ger DE-627 rakwb eng 540 540 DE-600 004 VZ 85.35 bkl 54.80 bkl Lv, Xinyu verfasserin aut Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KCl-LiCl mixtures 2017transfer abstract 9 nicht spezifiziert zzz rdacontent nicht spezifiziert z rdamedia nicht spezifiziert zu rdacarrier A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. Dong, Anping oth Dai, Yongbing oth Wang, Jun oth Shu, Da oth Sun, Baode oth Enthalten in Elsevier Moreno-Cabezali, Belen Maria ELSEVIER Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects 2020 an international journal devoted to fundamental aspects of structure, interactions and dynamic processes in simple, molecular and complex liquids New York, NY [u.a.] (DE-627)ELV004280490 volume:229 year:2017 pages:330-338 extent:9 https://doi.org/10.1016/j.molliq.2016.12.091 Volltext GBV_USEFLAG_U GBV_ELV SYSFLAG_U 85.35 Fertigung VZ 54.80 Angewandte Informatik VZ AR 229 2017 330-338 9 045F 540 |
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Enthalten in Application of a fuzzy-logic based model for risk assessment in additive manufacturing R&D projects New York, NY [u.a.] volume:229 year:2017 pages:330-338 extent:9 |
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The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. 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temperature and concentration dependence of the physical properties and local structures of molten nacl-kcl-licl mixtures |
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Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KCl-LiCl mixtures |
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A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. |
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A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. |
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A systematic investigation of a LiCl-NaCl-KCl ternary system was performed by using non-equilibrium molecular dynamic methods. The influence of temperature and LiCl concentration on density; as well as the structures and transport properties of molten salts were investigated. The structures of molten mixtures were studied via an analysis of pair distribution functions and distribution of individual ion coordination numbers. Pair distribution functions suggest that interactions between unlike ions decrease with increases in LiCl content. The coordination number of Li+ ion increases as LiCl concentration increasing. An investigation of the diffusion coefficients suggests that the ionic diffusion coefficient increases with increasing LiCl concentration. The calculations also show that the Born–Mayer–Huggins potential together with the non-equilibrium molecular dynamics method predicts positive temperature dependences for self-diffusion coefficients, and negative temperature dependences for viscosity of molten ternary mixtures. The simulation results agree with the experimental data available in the literature and the calculated results regarding mixing behavior follow the mixing rules for an ideal liquid. |
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Temperature and concentration dependence of the physical properties and local structures of molten NaCl-KCl-LiCl mixtures |
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