Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K – 360 K

Abdelkbir Errougui; Asmaa Benbiyi

doi:10.1051/e3sconf/202122901045

All issues

Volume 229 (2021)

E3S Web Conf., 229 (2021) 01045

References

Open Access

Issue		E3S Web Conf. Volume 229, 2021 The 3^rd International Conference of Computer Science and Renewable Energies (ICCSRE’2020)


Article Number		01045
Number of page(s)		6
DOI		https://doi.org/10.1051/e3sconf/202122901045
Published online		25 January 2021

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W. D. Richards et al., Interface stability in solidstate batteries. Chem. Mater. 266–273, 28 (2016). [CrossRef] [Google Scholar]
Y. Zhu, X. He, Y. Mo, Origin of outstanding stability in the lithium solid electrolyte materials: Insights from thermodynamic analyses based on first-principles calculations. ACS Appl. Mater. Interfaces. 23685–23693, 7 (2015). [CrossRef] [Google Scholar]
Y. Ozhabes, D. Gunceler, T. A. Arias, Stability and surface diffusion at lithium electrolyte interphases with connections to dendrite suppression. ArXiv:1504.05799, (22 April 2015). [Google Scholar]
K. D. Collins, G. W. Neilson, J. E. Enderby, Ions in water: Characterizing the Forces that Control Chemical Processes and Biological Structure, Biophys. Chem. 95-104, 128 (2007). [CrossRef] [Google Scholar]
B. Morel, B. Duperret, Uranium and fluorine cycles in the nuclear industry, J. Fluorine. Chem. 7–10, 130 (2009). [CrossRef] [Google Scholar]
I. Ponsot, R. Falcone, E. Bernardo, Stabilization of fluorine-containing industrial waste by production of sintered glass-ceramics, Ceram. Int. 6907–6915, 39 (2013). [CrossRef] [Google Scholar]
H. Li, B. J. Teppen, D. A. Laird, C. T. Johnston, S.A. Boyd, Effects of Increasing Potassium Chloride and Calcium Chloride Ionic Strength on Pesticide Sorption by Potassiumand Calcium-Smectite, Soil Science Society of America Journal. 1889-1895, 70 (2006). [CrossRef] [Google Scholar]
D. E. Galvez-Aranda, J. M. Seminario, Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics, Journal of The Electrochemical Society. A717-A730, 165 (2018). [CrossRef] [Google Scholar]
S. Choudhury, L. A. Archer, Lithium Fluoride Additives for Stable Cycling of Lithium Batteries at High Current Densities, Advanced Electronic Materials. 1500246, 2 (2016). [Google Scholar]
M. He, R. Guo, G. M. Hobold, H. Gao, B. M. Gallant, The Intrinsic Behavior of Lithium Fluoride in Solid Electrolyte Interphases on Lithium, Applied Physical Sciences. 73-79, 117 (2020). [Google Scholar]
H. L. Song, C. R. Jayendran, Molecular dynamics simulation of ion mobility. 2. Alkali metal and halide ions using the SPC/E model for water at 25 °C, J. Phys. Chem. 1420-1425, 100 (1996). [Google Scholar]
Sameer Varma, Susan B. Rempe, Coordination Numbers of Alkali Metal Ions in Aqueous Solutions, Biophysical Chemistry. 192–199, 124 (2006). [CrossRef] [PubMed] [Google Scholar]
B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation, J. Chem. Theory Comput. 435-447, 4 (2008). [CrossRef] [PubMed] [Google Scholar]
U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, L. G. Pedersen, A smooth particle mesh Ewald method, J. Chem. Phys. 8577-8593, 103 (1995). [Google Scholar]
M. Parrinello, A. Rahman. Polymorphic transitions in single crystals: A new molecular dynamics method, J. Appl. Phys. 7182-7190, 52 (1981). [CrossRef] [Google Scholar]
H. J. C. Berendsen, J. R. Grigera, T. P. Straatsma, The missing term in effective pair potentials, J. Phys. Chem. 6269-6271, 91 (1987). [CrossRef] [Google Scholar]
D. Corradini, M. Rovere, P. Gallo, A route to explain water anomalies from results on an aqueous solution of salt, J. Chem. Phys. 134508-1/134508-5, 132 (2010). [Google Scholar]
G. A. Kaminski, R. A. Friesner, J. Tirado-Rives, W. L. Jorgensen, Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides, J. Phys. Chem. B. 6474-6487, 105 (2001). [CrossRef] [Google Scholar]
S. Nosé, A molecular dynamics method for simulations in the canonical ensemble, Mol. Phys. 255-268, 52 (1984). [NASA ADS] [CrossRef] [MathSciNet] [Google Scholar]
W. G. Hoover, Phys. Canonical Dynamics: Equilibrium phase-space distributions, Phys. Rev. A. 1695-1697, 31 (1985). [CrossRef] [PubMed] [Google Scholar]
M. Neumann. Dipole moment fluctuation formulas in computer simulations of polar systems, Molecular Physics. 841-858, 50 (1983). [CrossRef] [Google Scholar]
Sheng-Bai Zhu and G. Wilse Robinson. Molecular Dynamics Study of an Aqueous LiF Solution. Z. Naturforsch. 221–228, 46a (1990). [Google Scholar]
L. Zhang, S. Yan, R. I. Cukier and Y. Bu. Solvation of Excess Electrons in LiF Ionic Pair Matrix: Evidence for a Solvated Dielectron from Ab Initio Molecular Dynamics Simulations and Calculations, J. Phys. Chem. B. 3767-3772, 112 (2008). [CrossRef] [Google Scholar]
I. S. Joung and T. E. Cheatham. Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations, J. Phys. Chem. B. 9020–9041, 112 (2008). [CrossRef] [PubMed] [Google Scholar]
C. J. Fennell, A. Bizjak, V. Vlachy and K. A. Dill. Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions, J. Phys. Chem. B. 6782–6791, 113 (2009). [CrossRef] [PubMed] [Google Scholar]
K. Ibuki and P. A. Bopp. Molecular dynamics simulations of aqueous LiCl solutions at room temperature through the entire concentration range, J. Mol. Liquids. 56-63, 147 (2009). [CrossRef] [Google Scholar]
R. W. Impey, P. A. Madden, I. R. McDonald. Hydration and Mobility of Ions in Solution. J. Phys. Chem. 5071-5083, 87 (1983). [CrossRef] [Google Scholar]
M. R. Reddy and M. Berkowitz. The dielectric constant of SPC/E water, Chem. Phys. Letters. 173-176, 155 (1989). [CrossRef] [Google Scholar]
G. Raabe and R. J. Sadus. Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility, J. Chem. Phys. 23450, 134 (2011). [Google Scholar]
D. Saric, M. Kohns and J. Vrabec. Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment, J. Chem. Phys. 164502, 152 (2020). [Google Scholar]

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[1] C. Monroe, J. Newman, The effect of interfacial deformation on electrode position kinetics. J. Electrochem. Soc. A880–A886, 151 (2004). [CrossRef] [Google Scholar]

[2] J. Jones et al., Thermodynamic of LiF dissolution in alkyl carbonates and some of their mixtures with water. Fluid Phase Equilib. 62–68, 285 (2009). [CrossRef] [Google Scholar]

[3] W. D. Richards et al., Interface stability in solidstate batteries. Chem. Mater. 266–273, 28 (2016). [CrossRef] [Google Scholar]

[4] Y. Zhu, X. He, Y. Mo, Origin of outstanding stability in the lithium solid electrolyte materials: Insights from thermodynamic analyses based on first-principles calculations. ACS Appl. Mater. Interfaces. 23685–23693, 7 (2015). [CrossRef] [Google Scholar]

[5] Y. Ozhabes, D. Gunceler, T. A. Arias, Stability and surface diffusion at lithium electrolyte interphases with connections to dendrite suppression. ArXiv:1504.05799, (22 April 2015). [Google Scholar]

[6] K. D. Collins, G. W. Neilson, J. E. Enderby, Ions in water: Characterizing the Forces that Control Chemical Processes and Biological Structure, Biophys. Chem. 95-104, 128 (2007). [CrossRef] [Google Scholar]

[7] B. Morel, B. Duperret, Uranium and fluorine cycles in the nuclear industry, J. Fluorine. Chem. 7–10, 130 (2009). [CrossRef] [Google Scholar]

[8] I. Ponsot, R. Falcone, E. Bernardo, Stabilization of fluorine-containing industrial waste by production of sintered glass-ceramics, Ceram. Int. 6907–6915, 39 (2013). [CrossRef] [Google Scholar]

[9] H. Li, B. J. Teppen, D. A. Laird, C. T. Johnston, S.A. Boyd, Effects of Increasing Potassium Chloride and Calcium Chloride Ionic Strength on Pesticide Sorption by Potassiumand Calcium-Smectite, Soil Science Society of America Journal. 1889-1895, 70 (2006). [CrossRef] [Google Scholar]

[10] D. E. Galvez-Aranda, J. M. Seminario, Simulations of a LiF Solid Electrolyte Interphase Cracking on Silicon Anodes Using Molecular Dynamics, Journal of The Electrochemical Society. A717-A730, 165 (2018). [CrossRef] [Google Scholar]

[11] S. Choudhury, L. A. Archer, Lithium Fluoride Additives for Stable Cycling of Lithium Batteries at High Current Densities, Advanced Electronic Materials. 1500246, 2 (2016). [Google Scholar]

[12] M. He, R. Guo, G. M. Hobold, H. Gao, B. M. Gallant, The Intrinsic Behavior of Lithium Fluoride in Solid Electrolyte Interphases on Lithium, Applied Physical Sciences. 73-79, 117 (2020). [Google Scholar]

[13] H. L. Song, C. R. Jayendran, Molecular dynamics simulation of ion mobility. 2. Alkali metal and halide ions using the SPC/E model for water at 25 °C, J. Phys. Chem. 1420-1425, 100 (1996). [Google Scholar]

[14] Sameer Varma, Susan B. Rempe, Coordination Numbers of Alkali Metal Ions in Aqueous Solutions, Biophysical Chemistry. 192–199, 124 (2006). [CrossRef] [PubMed] [Google Scholar]

[15] B. Hess, C. Kutzner, D. van der Spoel, and E. Lindahl, GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation, J. Chem. Theory Comput. 435-447, 4 (2008). [CrossRef] [PubMed] [Google Scholar]

[16] U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee, L. G. Pedersen, A smooth particle mesh Ewald method, J. Chem. Phys. 8577-8593, 103 (1995). [Google Scholar]

[17] M. Parrinello, A. Rahman. Polymorphic transitions in single crystals: A new molecular dynamics method, J. Appl. Phys. 7182-7190, 52 (1981). [CrossRef] [Google Scholar]

[18] H. J. C. Berendsen, J. R. Grigera, T. P. Straatsma, The missing term in effective pair potentials, J. Phys. Chem. 6269-6271, 91 (1987). [CrossRef] [Google Scholar]

[19] D. Corradini, M. Rovere, P. Gallo, A route to explain water anomalies from results on an aqueous solution of salt, J. Chem. Phys. 134508-1/134508-5, 132 (2010). [Google Scholar]

[20] G. A. Kaminski, R. A. Friesner, J. Tirado-Rives, W. L. Jorgensen, Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides, J. Phys. Chem. B. 6474-6487, 105 (2001). [CrossRef] [Google Scholar]

[21] S. Nosé, A molecular dynamics method for simulations in the canonical ensemble, Mol. Phys. 255-268, 52 (1984). [NASA ADS] [CrossRef] [MathSciNet] [Google Scholar]

[22] W. G. Hoover, Phys. Canonical Dynamics: Equilibrium phase-space distributions, Phys. Rev. A. 1695-1697, 31 (1985). [CrossRef] [PubMed] [Google Scholar]

[23] M. Neumann. Dipole moment fluctuation formulas in computer simulations of polar systems, Molecular Physics. 841-858, 50 (1983). [CrossRef] [Google Scholar]

[24] Sheng-Bai Zhu and G. Wilse Robinson. Molecular Dynamics Study of an Aqueous LiF Solution. Z. Naturforsch. 221–228, 46a (1990). [Google Scholar]

[25] L. Zhang, S. Yan, R. I. Cukier and Y. Bu. Solvation of Excess Electrons in LiF Ionic Pair Matrix: Evidence for a Solvated Dielectron from Ab Initio Molecular Dynamics Simulations and Calculations, J. Phys. Chem. B. 3767-3772, 112 (2008). [CrossRef] [Google Scholar]

[26] I. S. Joung and T. E. Cheatham. Determination of Alkali and Halide Monovalent Ion Parameters for Use in Explicitly Solvated Biomolecular Simulations, J. Phys. Chem. B. 9020–9041, 112 (2008). [CrossRef] [PubMed] [Google Scholar]

[27] C. J. Fennell, A. Bizjak, V. Vlachy and K. A. Dill. Ion Pairing in Molecular Simulations of Aqueous Alkali Halide Solutions, J. Phys. Chem. B. 6782–6791, 113 (2009). [CrossRef] [PubMed] [Google Scholar]

[28] K. Ibuki and P. A. Bopp. Molecular dynamics simulations of aqueous LiCl solutions at room temperature through the entire concentration range, J. Mol. Liquids. 56-63, 147 (2009). [CrossRef] [Google Scholar]

[29] R. W. Impey, P. A. Madden, I. R. McDonald. Hydration and Mobility of Ions in Solution. J. Phys. Chem. 5071-5083, 87 (1983). [CrossRef] [Google Scholar]

[30] M. R. Reddy and M. Berkowitz. The dielectric constant of SPC/E water, Chem. Phys. Letters. 173-176, 155 (1989). [CrossRef] [Google Scholar]

[31] G. Raabe and R. J. Sadus. Molecular dynamics simulation of the dielectric constant of water: The effect of bond flexibility, J. Chem. Phys. 23450, 134 (2011). [Google Scholar]

[32] D. Saric, M. Kohns and J. Vrabec. Dielectric constant and density of aqueous alkali halide solutions by molecular dynamics: A force field assessment, J. Chem. Phys. 164502, 152 (2020). [Google Scholar]