Structural and dynamical properties simulations of potassium fluoride aqueous system at various temperatures from 298.15 K to 358.15 K

Open Access

Issue		E3S Web Conf. Volume 297, 2021 The 4^th International Conference of Computer Science and Renewable Energies (ICCSRE'2021)


Article Number		01009
Number of page(s)		7
DOI		https://doi.org/10.1051/e3sconf/202129701009
Published online		22 September 2021

X. Zou, P. Xiong, J. Zhao, J. Hu, Z. Liu, Y. Xu. Recent research progress in non aqueous potassium-ion batteries. Phys. Chem. Chem. Phys. 19 (2017) 26495. [CrossRef] [PubMed] [Google Scholar]
V. Anoopkumar, J. Bibin, T.D. Mercy. Potassium ion batteries: Key to future large scale energy storage? ACS Appl. Energy. Mater. Potassium ion batteries: Key to future large scale energy storage? ACS Appl. Energy Mater. 3 (2020) 9478–9492. [Google Scholar]
K. Ishwor, F. Hirofumi, Y. Hiroshi, S. Mutsumi, N. Tokio. Effect of potassium fluoride post-deposition treatment on Cu(In,Ga)Se2 thin films and solar cells fabricated onto sodalime glass substrates. Solar Energy Materials and Solar Cells. 155 (2016) 280–287. [Google Scholar]
M. Mezher, L. M. Mansfield, K. Horsley, M. Blum, R. Wieting, L. Weinhardt, K. Ramanathan, C. Heske. KF post-deposition treatment of industrial Cu(In, Ga) (S, Se)2 thin-film surfaces: Modifying the chemical and electronic structure. Applied. Phys. Lett. 111 (2017) 071601. [Google Scholar]
I. Ponsot, R. Falcone, E. Bernardo, Stabilization of fluorine-containing industrial waste by production of sintered glass-ceramics, Ceram. Int. 39 (2013) 6907–6915. [CrossRef] [Google Scholar]
K. Byrappa. Hydrothermal growth of crystals. Ed. Oxford: Pergamon, 1991. [Google Scholar]
H.C. Arora, S.N. Chattopadhya, A study on the effluent disposal of superphosphate fertilizer factory, Ind. J. Environ. Health. 16 (1974) 140–150. [Google Scholar]
N.M. Mourad, T. Sharshar, T. Elnimr, M.A. Mousa. Radioactivity and fluoride contamination derived from a phosphate fertilizer plant in Egypt, Appl. Radiat. Isot. 67 (2009) 1259–1268. [CrossRef] [PubMed] [Google Scholar]
A. Errougui, A. Benbiyi. Molecular dynamics simulation of lithium fluoride in aqueous solutions at different temperatures 300 K - 360 K. E3S Web of Conferences. 229 (2021) 01045. [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. 4 (2008) 435–447. [CrossRef] [PubMed] [Google Scholar]
S. I. Sandler, J. K. Wheatley. Intermolecular potential parameter combining rules for the Lennard-Jones 6-12 potential. 4 (1971) 375–378. [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. 103 (1995) 8577–8593. [Google Scholar]
M. Parrinello, A. Rahman. Polymorphic transitions in single crystals: A new molecular dynamics method, J. Appl. Phys. 52 (1981) 7182–7190. [Google Scholar]
W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey, M. L. Klein. Comparison of simple potential functions for simulating liquid water. J. Chem. Phys. 79 (1982) 4156. [Google Scholar]
C. P. Lawrence, J. L. Skinner. Flexible TIP4P model for molecular dynamics simulation of liquid water. Chem. Phys. Letters. 372 (2003) 842–847. [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. 105 (2001) 6474–6487. [Google Scholar]
S. Nosé. A molecular dynamics method for simulations in the canonical ensemble. Mol. Phys. 52 (1984) 255–268. [NASA ADS] [CrossRef] [MathSciNet] [Google Scholar]
W. G. Hoover, Phys. Canonical Dynamics: Equilibrium phase-space distributions, Phys. Rev. A. 31 (1985) 1695–1697. [CrossRef] [PubMed] [Google Scholar]
M. Neumann. Dipole moment fluctuation formulas in computer simulations of polar systems, Molecular Physics. 50 (1983) 841–858. [CrossRef] [Google Scholar]
Y. Laudernet, T. Cartailler, P. Turq, M. Ferrario. A microscopic description of concentrated potassium fluoride aqueous solutions by molecular dynamics simulation. J. Phys. Chem. B. 107 (2003) 2354–2361. [Google Scholar]
A. K. Soper, K. Weckstroöm. Ion salvation and water structure in potassium halide aqueous solutions. Biophysical Chemistry. 124 (2006) 180–191. [CrossRef] [PubMed] [Google Scholar]
D. S. Terekhova, A. I. Ryss, I. V. Radchenko. X-ray diffraction study of aqueous solutions of ammonium and potassium fluorides. J. Structural. Chem. 5 (1969) 807–810. [Google Scholar]
H. Ohtaki, N. Fukushima. A structural study of saturated aqueous solutions of some alkali halides by X-ray diffraction. J. Solution. Chem. 21 (1992) 23–38. [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). [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). [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). [Google Scholar]
X. Ni, and R. M. Fine. Determination of the Dielectric constant of the water model TIP4P by free energy perturbation and induced polarization. J. Phys. Chem. 96 (1992) 2718–2721. [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. 152 (2020) 164502. [CrossRef] [PubMed] [Google Scholar]

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