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New reference equation of state for associating liquids
An equation of state for associating liquids is presented as a sum of three Helmholtz energy terms: Lennard-Lones (LJ) segment (temperature-dependent hard sphere + dispersion), chain (increment dueExpand
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Theory of molecular fluids
1. Thermodynamic Properties of Pure Fluids 2. Thermodynamic Properties of Mixtures 3. Surface Properties 4. Structure Factor 5. Dielectric Properties 6. Spectroscopic Properties
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The Lennard-Jones equation of state revisited
We review the existing simulation data and equations of state for the Lennard-Jones (LJ) fluid, and present new simulation results for both the cut and shifted and the full LJ potential. NewExpand
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Pore size distribution analysis of microporous carbons: a density functional theory approach
We present an improved method, based upon density functional theory, for the determination of the pore size distribution (PSD) of porous sorbents. The adsorption isotherms predicted by nonlocal meanExpand
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SAFT: Equation-of-State Solution Model for Associating Fluids
An equation-of-state model has been developed for predicting phase equilibria, based on the Statistical Associating Fluid Theory (SAFT). The agreement with molecular simulation data has been found toExpand
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Phase separation in confined systems
We review the current state of knowledge of phase separation and phase equilibria in porous materials. Our emphasis is on fundamental studies of simple fluids (composed of small, neutral molecules)Expand
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Effects of confinement on freezing and melting.
We present a review of experimental, theoretical, and molecular simulation studies of confinement effects on freezing and melting. We consider both simple and more complex adsorbates that areExpand
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A molecular dynamics study of liquid drops
We report molecular dynamics studies of small liquid drops (41–2004 molecules) in which the atoms interact with a Lennard‐Jones intermolecular potential cutoff at 2.5σ and shifted by the potential atExpand
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Water in porous carbons
Abstract We present an overview of progress in understanding the behavior of water in porous carbons at the molecular level. We survey experimental investigations, semi-empirical approaches, andExpand
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Modeling the structural evolution of carbide-derived carbons using quenched molecular dynamics
We develop morphologically realistic models for amorphous carbon using quenched molecular dynamics. We show that as the thermal quench rate is decreased, the model structures become more highlyExpand
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