Efficient Volume Changes in Constant-Pressure Monte Carlo Simulations

References

• Anderson , H. C. 1980 . “Molecular dynamics simulations at constant pressure and/or temperature” . J. Chem. Phys. , 72 : 2384
   Web of Science ®Google Scholar
• Allen , M. P. and Tildesley , D. J. 1987 . Computer Simulation of Liquids , 125 – 126 . Clarendon Press Oxford .
   Google Scholar
• Owicki , J. C. and Scheraga , H. A. 1977 . “Monte Carlo calculations in the isothermalisobaric ensemble 2. Dilute aqueous solutions of methane” . J. Am. Chem. Soc. , 99 : 7413
   Web of Science ®Google Scholar
• Jorgensen , W. L. 1982 . “Revised TIPS model for simulations of liquid water and aqueous solutions” . J. Chem. Phys. , 77 : 4156
   Web of Science ®Google Scholar
• Percus , J. K. 1976 . “Model for density variation at a fluid surface” . J. Stat. Phys. , 15 : 423
   Web of Science ®Google Scholar
• Dickman , R. and Hall , C. K. 1988 . “Equation of state for chain molecules: Continuous-space analog of Flory theory” . J. Chem. Phys. , 85 : 4108
   Web of Science ®Google Scholar
• Dickman , R. and Hall , C. K. 1988 . “High density Monte Carlo simulations of chain molecules: Bulk equation of state and density profile near walls” . J. Chem. Phys. , 89 : 3168
   Web of Science ®Google Scholar
• Freasier , B. C. , Jolly , D. and Bearman , R. J. 1976 . “Hard dumbbells: Monte Carlo pressures and virial coefficients” . Mol. Phys. , 31 : 255
   Web of Science ®Google Scholar
• Aviram , I. , Tildesley , D. J. and Streett , W. B. 1977 . “The virial pressure in a fluid of hard polyatomic molecules” . Mol. Phys. , 34 : 881
   Web of Science ®Google Scholar
• Mackie , A. D. , Panagiotopoulos , A. Z. , Frenkel , D. and Kumar , S. K. 1994 . “Constant-pressure Monte Carlo simulations for lattice models” . Europhys. Lett. , 27 : 549
   Google Scholar
• Escobedo , F. and dePablo , J. J. 1995 . “Extended continuum configurational bias Monte Carlo methods for simulation of flexible molecules” . J. Chem. Phys. , 102 : 2636
   Web of Science ®Google Scholar
• Escobedo , F. and dePablo , J. J. 1995 . “A new method for generating volume changes in isobaric-isothermal Monte Carlo simulations of flexible molecules” . Macromolecular Theory Simulation , 4 : 691
   Web of Science ®Google Scholar
• Kofke , D. A. 1993 . “Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line” . J. Chem. Phys. , 98 : 4149
   Web of Science ®Google Scholar
• Kofke , D. A. 1993 . “Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation” . Mol. Phys. , 78 : 1331
   Web of Science ®Google Scholar
• Mehta , M. and Kofke , D. A. 1994 . “Coexistence diagrams of mixtures by molecular simulation” . Chem. Eng. Sci. , 49 : 2633
   Web of Science ®Google Scholar
• Rahman , A. and Stillinger , F. H. 1971 . “Molecular dynamics study of liquid water” . J. Chem. Phys. , 55 : 3336
   Web of Science ®Google Scholar