Overview of Computer Simulation Methods
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[1] Wilding,et al. Scaling fields and universality of the liquid-gas critical point. , 1992, Physical review letters.
[2] N. Metropolis,et al. Equation of State Calculations by Fast Computing Machines , 1953, Resonance.
[3] C. P. Mason,et al. The isotropic–nematic phase transition in uniaxial hard ellipsoid fluids: Coexistence data and the approach to the Onsager limit , 1996 .
[4] Florian Müller-Plathe,et al. Molecular dynamics simulation in the grand canonical ensemble , 2007, J. Comput. Chem..
[5] D. Kofke,et al. Molecular simulation in a pseudo grand canonical ensemble , 1995 .
[6] Rolf Lustig,et al. Statistical thermodynamics in the classical molecular dynamics ensemble. II. Application to computer simulation , 1994 .
[7] B. Berg,et al. Multicanonical algorithms for first order phase transitions , 1991 .
[8] Johann Fischer,et al. Vapour liquid equilibrium of a pure fluid from test particle method in combination with NpT molecular dynamics simulations , 1990 .
[9] A. Lyubartsev,et al. New approach to Monte Carlo calculation of the free energy: Method of expanded ensembles , 1992 .
[10] S. Nosé. A unified formulation of the constant temperature molecular dynamics methods , 1984 .
[11] D. Frenkel,et al. Computer simulations in the Gibbs ensemble , 1989 .
[12] H. Shimizu. Estimation of the density of states by multicanonical molecular dynamics simulation. , 2004, Physical review. E, Statistical, nonlinear, and soft matter physics.
[13] Griffiths,et al. Chemical potential by gradual insertion of a particle in Monte Carlo simulation. , 1985, Physical review. A, General physics.
[14] Charles H. Bennett,et al. Efficient estimation of free energy differences from Monte Carlo data , 1976 .
[15] P. Bolhuis,et al. Monte Carlo study of freezing of polydisperse hard spheres. , 1996, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.
[16] Nikolai V. Brilliantov,et al. Thermodynamic scaling Monte Carlo study of the liquid–gas transition in the square–well fluid , 1998 .
[17] B. Alder,et al. Studies in Molecular Dynamics. I. General Method , 1959 .
[18] M. T. D. Gama,et al. Liquid–liquid phase equilibria of symmetrical mixtures by simulation in the semigrand canonical ensemble , 1995 .
[19] J. Fischer,et al. Vapour liquid equilibria of Lennard-Jones model mixtures from the NpT plus test particle method , 1995 .
[20] J. Kirkwood. Statistical Mechanics of Fluid Mixtures , 1935 .
[21] Nigel B. Wilding,et al. Density fluctuations and field mixing in the critical fluid , 1992 .
[22] Berend Smit,et al. Direct simulation of phase equilibria of chain molecules. , 1992 .
[23] M. Wendland,et al. Extension of the NpT + test particle method for the calculation of phase equilibria of nitrogen + ethane , 2000 .
[24] A. W. Rosenbluth,et al. MONTE CARLO CALCULATION OF THE AVERAGE EXTENSION OF MOLECULAR CHAINS , 1955 .
[25] Juan J. de Pablo,et al. Continuum-configurational-bias Monte Carlo simulations of long-chain alkanes , 1993 .
[26] C. Vega,et al. Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice. , 2006, The Journal of chemical physics.
[27] N. Wilding. Critical end point behavior in a binary fluid mixture , 1997, cond-mat/9704099.
[28] F. Schmid,et al. Liquid-vapor phase behavior of a symmetrical binary fluid mixture , 1998, cond-mat/9801265.
[29] D. Kofke,et al. Efficient evaluation of three-phase coexistence lines , 1994 .
[30] Berg,et al. Multicanonical ensemble: A new approach to simulate first-order phase transitions. , 1992, Physical review letters.
[31] Jerome K. Percus,et al. Ensemble Dependence of Fluctuations with Application to Machine Computations , 1967 .
[32] S. Labík. The SP-MC computer simulation method for calculating the chemical potential of the square-well fluid , 1999 .
[33] D. Kofke,et al. Coexistence diagrams of mixtures by molecular simulation , 1994 .
[34] Juan J. de Pablo,et al. Expanded grand canonical and Gibbs ensemble Monte Carlo simulation of polymers , 1996 .
[35] L. Verlet. Computer "Experiments" on Classical Fluids. I. Thermodynamical Properties of Lennard-Jones Molecules , 1967 .
[36] K. Shing,et al. The chemical potential in dense fluids and fluid mixtures via computer simulation , 1982 .
[37] Berend Smit,et al. Computer simulations of vapor-liquid phase equilibria of n-alkanes , 1995 .
[38] J. P. Valleau,et al. Density-scaling: a new Monte Carlo technique in statistical mechanics , 1991 .
[39] M. P. Allen,et al. Phase-Diagram of the Hard Biaxial Ellipsoid Fluid , 1997 .
[40] D. Frenkel,et al. Partial enthalpies and related quantities in mixtures from computer simulation , 1987 .
[41] William R. Smith,et al. COMPUTER SIMULATION OF THE CHEMICAL POTENTIALS OF BINARY HARD-SPHERE MIXTURES , 1996 .
[42] E. Glandt,et al. Monte Carlo simulation of multicomponent equilibria in a semigrand canonical ensemble , 1988 .
[43] Y. Okamoto,et al. Molecular dynamics, Langevin, and hybrid Monte Carlo simulations in multicanonical ensemble , 1996, physics/9710018.
[44] J. Pablo,et al. Monte Carlo simulation of athermal mesogenic chains: Pure systems, mixtures, and constrained environments , 1997 .
[45] H. Shimizu. Measure of accuracy for multicanonical molecular-dynamics simulation. , 2005, The Journal of chemical physics.
[46] J. I. Siepmann,et al. A method for the direct calculation of chemical potentials for dense chain systems , 1990 .
[47] Juan J. de Pablo,et al. Simulation of phase equilibria for chain molecules , 1992 .
[48] H. C. Andersen. Molecular dynamics simulations at constant pressure and/or temperature , 1980 .
[49] S. Sandler,et al. Determination of liquid–solid transition using histogram reweighting method and expanded ensemble simulations , 2003 .
[50] H. C. Andersen,et al. Molecular dynamics simulations of a supercooled monatomic liquid and glass , 1984 .
[51] B. Widom,et al. Some Topics in the Theory of Fluids , 1963 .
[52] Wolfhard Janke,et al. Multicanonical Monte Carlo simulations , 1998 .
[53] Daan Frenkel,et al. Configurational bias Monte Carlo: a new sampling scheme for flexible chains , 1992 .
[54] V. Jirásek,et al. COMPUTER SIMULATION OF THE CHEMICAL POTENTIALS OF FUSED HARD SPHERE DIATOMIC FLUIDS , 1995 .
[55] Carlos Vega,et al. Non-Markovian melting: a novel procedure to generate initial liquid like phases for small molecules for use in computer simulation studies , 2005, Comput. Phys. Commun..
[56] S. Nosé. A molecular dynamics method for simulations in the canonical ensemble , 1984 .
[57] Molecular dynamics implementation of the Gibbs ensemble calculation , 1994 .
[58] F. Escobedo. Novel pseudoensembles for simulation of multicomponent phase equilibria , 1998 .
[59] Kenji Kiyohara. Thermodynamic scaling Gibbs ensemble Monte Carlo: a new method for determination of phase coexistence properties of fluids , 1996 .
[60] G. Orkoulas,et al. Phase diagram of the two‐dimensional Coulomb gas: A thermodynamic scaling Monte Carlo study , 1996 .
[61] Athanassios Z. Panagiotopoulos,et al. Phase equilibria by simulation in the Gibbs ensemble , 1988 .
[62] G. Torrie,et al. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling , 1977 .
[63] D. Frenkel,et al. UvA-DARE ( Digital Academic Repository ) Calculation of the chemical potential in the Gibbs ensemble , 2006 .
[64] G. Ciccotti,et al. Hoover NPT dynamics for systems varying in shape and size , 1993 .
[65] J. Pablo,et al. PSEUDO-ENSEMBLE SIMULATIONS AND GIBBS-DUHEM INTEGRATIONS FOR POLYMERS , 1997 .
[66] I. Szalai,et al. An extension of the NpT plus test particle method for the determination of the vapour-liquid equilibria of pure fluids , 1995 .
[67] J. P. Valleau,et al. Umbrella‐sampling realization of ‘‘Widom’’ chemical potential estimation , 1993 .
[68] D. Frenkel,et al. Does C60 have a liquid phase? , 1993, Nature.
[69] B. Alder,et al. Phase Transition for a Hard Sphere System , 1957 .
[70] J. P. Valleau,et al. The Coulombic phase transition : density-scaling Monte Carlo , 1991 .
[71] B. Montgomery Pettitt,et al. Grand molecular dynamics: A method for open systems , 1991 .
[72] Hoover,et al. Canonical dynamics: Equilibrium phase-space distributions. , 1985, Physical review. A, General physics.
[73] Philippe Ungerer,et al. Prediction of thermodynamic derivative properties of fluids by Monte Carlo simulation , 2001 .
[74] Rui P. S. Fartaria,et al. The starting state in simulations of the fluid-solid coexistence by Gibbs-Duhem integration , 2001 .
[75] W. C. Swope,et al. A computer simulation method for the calculation of equilibrium constants for the formation of physi , 1981 .
[76] C. Vega,et al. Plastic crystal phases of simple water models. , 2009, The Journal of chemical physics.
[77] D. Kofke. Direct evaluation of phase coexistence by molecular simulation via integration along the saturation line , 1993 .
[78] A. Galindo,et al. Computer simulation study of the global phase behavior of linear rigid Lennard-Jones chain molecules: comparison with flexible models. , 2004, The Journal of chemical physics.
[79] Bernard Pettitt,et al. Grand canonical ensemble molecular dynamics simulations: Reformulation of extended system dynamics approaches , 1997 .
[80] David A. Kofke,et al. Gibbs-Duhem integration: a new method for direct evaluation of phase coexistence by molecular simulation , 1993 .
[81] Juan J. de Pablo,et al. Estimation of the chemical potential of chain molecules by simulation , 1992 .
[82] G. Parisi,et al. Simulated tempering: a new Monte Carlo scheme , 1992, hep-lat/9205018.
[83] Jeffrey J. Potoff,et al. Critical point and phase behavior of the pure fluid and a Lennard-Jones mixture , 1998 .
[84] G. Torrie,et al. Monte Carlo free energy estimates using non-Boltzmann sampling: Application to the sub-critical Lennard-Jones fluid , 1974 .
[85] Katherine S. Shing,et al. Computer simulation methods for the calculation of solubility in supercritical extraction systems , 1987 .
[86] C. Vega,et al. The phase diagram of water at negative pressures: virtual ices. , 2009, The Journal of chemical physics.
[87] Soonmin Jang,et al. Multicanonical ensemble with Nosé–Hoover molecular dynamics simulation , 2002 .
[88] William R. Smith,et al. Scaled Particle Theory and the Efficient Calculation of the Chemical Potential of Hard Spheres in the NVT Ensemble , 1994 .
[89] A. Panagiotopoulos. Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble , 1987 .
[90] J. Valleau,et al. A Monte Carlo study of the coexistence region of the restricted primitive model , 1990 .
[91] N. B. Wilding. Computer simulation of fluid phase transitions , 2001 .
[92] Alan M. Ferrenberg,et al. New Monte Carlo technique for studying phase transitions. , 1988, Physical review letters.
[93] Athanassios Z. Panagiotopoulos,et al. Monte Carlo methods for phase equilibria of fluids , 2000 .
[94] B. Montgomery Pettitt,et al. Molecular dynamics with a variable number of molecules , 1991 .
[95] Wilding. Critical-point and coexistence-curve properties of the Lennard-Jones fluid: A finite-size scaling study. , 1995, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.
[96] Daan Frenkel,et al. New Monte Carlo method to compute the free energy of arbitrary solids. Application to the fcc and hcp phases of hard spheres , 1984 .