Chemistry Reference
In-Depth Information
12. B. J. Alder and T. E. Wainwright,
J. Chem. Phys.
,
31
, 459 (1959). Studies in Molecular
Dynamics. I. General Method.
13. B. J. Alder and T. E. Wainwright,
Phys. Rev.
,
127
, 359 (1962). Phase Transition in Elastic
Disks.
14. A. Rahman,
Phys. Rev.
,
136
, A405 (1964). Correlations in the Motion of Atoms in Liquid
Argon.
15. L. Verlet,
Phys. Rev.
,
159
, 98 (1967). Computer ''Experiments'' on Classical Fluids. I.
Thermodynamical Properties of Lennard-Jones Molecules.
16. M. L. Huggins and J. E. Mayer,
J. Chem. Phys.
,
1
, 643 (1933). Interatomic Distances in
Crystals of the Alkali Halides.
17. J. E. Mayer,
J. Chem. Phys.
,
1
, 270 (1933). Dispersion and Polarizability and the van derWaals
Potential in the Alkali Halides.
18. M. P. Tosi and F. G. Fumi,
J. Phys. Chem. Solids
,
25
, 31 (1964). Ionic Sizes and Born Repulsive
Parameters in the NaCl-Type Alkali Halides. I.
19. M. J. Sangster and M. Dixon,
Adv. Phys.
,
25
, 247 (1976). Interionic Potentials in Alkali
Halides and Their Use in Simulations of the Molten Salts.
20. C. Valeriani, E. Sanz, and D. Frenkel,
J. Chem. Phys.
,
122
, 194501 (2005). Rate of
Homogenous Crystal Nucleation in Molten NaCl.
21. E. Sanz and C. Vega,
J. Chem. Phys.
,
126
, 014507 (2007). Solubility of KF and NaCl in Water
by Molecular Simulation.
22. N. Galamba, C. A. Nieto de Castro, and J. F. Ely,
J. Phys. Chem. B.
,
108
, 3658 (2004).
Molecular Dynamics Simulation of the Shear Viscosity of Molten Alkali Halides.
23. N. Galamba, C. A. Nieto de Castro, and J. F. Ely,
J. Chem. Phys.
,
120
, 8676 (2004). Thermal
Conductivity of Molten Alkali Halides from Equilibrium Molecular Dynamics Simulations.
24. N. Galamba, C. A. Nieto de Castro, and J. F. Ely,
J. Chem. Phys.
,
122
, 22450, (2005). Shear
Viscosity of Molten Alkali Halides from Equilibrium and Nonequilibrium Molecular-
Dynamics Simulations.
25. D. M. Eike, J. F. Brennecke, and E. J. Maginn,
J. Chem. Phys.
,
122
, 014115 (2005). Toward a
Robust and General Molecular Simulation Method for Computing Solid-Liquid Coexis-
tence.
26. J. Akella, S. N. Vaidya, and G. C. Kennedy,
Phys. Rev.
,
185
, 1135 (1969). Melting of Sodium
Chloride at Pressures to 65 kbar.
27. E. Hawlicka and T. Dlugoborski,
Chem. Phys. Lett.
,
268
, 325 (1997). Molecular Dynamics
Simulations of the Aqueous Solution of Tetramethylammonium Chloride.
28. J. Oberbrodhage,
Phys. Chem. Chem. Phys.
,
2
, 129 (2000). Phase Transfer Catalysts Between
Polar and Non-Polar Media: A Molecular Dynamics Simulation of Tetrabutylammonium
Iodide at the Formamide / Hexane Interface.
29. J. Sun, M. Forsyth, and D. R. MacFarlane,
J. Phys. Chem. B
,
102
, 8858 (1998). Room
Temperature Molten Salts Based on the Quaternary Ammonium Ion.
30. C. G. Hanke, S. L. Price, and R. M. Lynden-Bell,
Mol. Phys.
,
99
, 801 (2001). Intermolecular
Potentials for Simulations of Liquid Imidazolium Salts.
31. D. E. Williams and S. R. Cox,
Acta Crystallogr. B
,
40
, 404 (1984). Nonbonded Potentials for
Azahydrocarbons—The Importance of the Coulombic Interaction.
32. A. J. Stone and M. Alderton,
Mol. Phys.
,
56
, 1047 (1985). Distributed Multipole Analysis—
Methods and Applications.
33. L. -Y. Hsu and D. E. Williams,
Acta Crystallogr. A
,
36
, 277 (1980). Intermolecular Potential
Function Models for Crystalline Perchlorohydrocarbons.
34. D. E. Williams and D. J. Houpt,
Acta Crystallogr. B
,
42
, 286 (1986). Fluorine Nonbound
Potential Parameters Derived from Crystalline Perfluorocarbons.
35. W. Smith and T. R. Forester,
J. Mol. Graphics
,
14
, 136 (1996). DL_POLY 2.0. A General-
Purpose Parallel Molecular Dynamics Simulation Package.