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Prediction of self-diffusion coefficient and shear viscosity of water and its binary mixtures with methanol and ethanol by molecular simulation.
Density, self-diffusion coefficient, and shear viscosity of pure liquid water are predicted for temperatures between 280 and 373 K by molecular dynamics simulation and the Green-Kubo method. FourExpand
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An accurate Van der Waals-type equation of state for the Lennard-Jones fluid
A new equation of state (EOS) is proposed for the Helmholtz energyF of the Lennard Jones fluid which represents the thermodynamic properties over a wide range of temperatures and densities. The EOSExpand
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Molecular Simulation of Fluids with Short Range Potentials
TLDR
Molecular modeling and simulation of thermophysical properties using short-range potentials covers a large variety of real simple fluids and mixtures. Expand
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A Set of Molecular Models for Symmetric Quadrupolar Fluids
Molecular models for 25 different pure fluids are presented:  neon, argon, krypton, xenon, methane, oxygen, nitrogen, fluorine, chlorine, bromine, iodine, carbon dioxide, carbon disulfide, ethane,Expand
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Comprehensive study of the vapour–liquid coexistence of the truncated and shifted Lennard–Jones fluid including planar and spherical interface properties
Vapour–liquid equilibria of the Lennard–Jones potential, truncated and shifted at 2.5σ, are studied using molecular dynamics simulations, an attractive option for studying inhomogeneous systems.Expand
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A set of molecular models for alkali and halide ions in aqueous solution.
This work presents new molecular models for alkali and halide ions in aqueous solution. The force fields were parameterized with respect to the reduced liquid solution density at 293.15 K and 1 bar,Expand
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Grand Equilibrium: vapour-liquid equilibria by a new molecular simulation method
A new molecular simulation method for the calculation of vapour-liquid equilibria of mixtures is presented. In this method, the independent thermodynamic variables are temperature and liquidExpand
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A set of molecular models for carbon monoxide and halogenated hydrocarbons
Molecular models are presented for carbon monoxide and 53 halogenated methane, ethane, and ethene derivatives, among which are important alternative refrigerants. The models are based on theExpand
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Henry’s law constants of methane, nitrogen, oxygen and carbon dioxide in ethanol from 273 to 498 K: Prediction from molecular simulation
Abstract Henry’s law constants of the solutes methane, nitrogen, oxygen and carbon dioxide in the solvent ethanol are predicted by molecular simulation. The molecular models for the solutes are takenExpand
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Molecular dispersion energy parameters for alkali and halide ions in aqueous solution.
Thermodynamic properties of aqueous solutions containing alkali and halide ions are determined by molecular simulation. The following ions are studied: Li(+), Na(+), K(+), Rb(+), Cs(+), F(-), Cl(-),Expand
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