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Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble
A methodology is presented for Monte Carlo simulation of fluids in a new ensemble that can be used to obtain phase coexistence properties of multicomponent systems from a single computer experiment.Expand
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  • Open Access
Anisotropic self-assembly of spherical polymer-grafted nanoparticles.
It is easy to understand the self-assembly of particles with anisotropic shapes or interactions (for example, cobalt nanoparticles or proteins) into highly extended structures. However, there is noExpand
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  • Open Access
Composite block copolymer stabilized nanoparticles: simultaneous encapsulation of organic actives and inorganic nanostructures.
We describe the preparation and characterization of hybrid block copolymer nanoparticles (NPs) for use as multimodal carriers for drugs and imaging agents. Stable, water-soluble, biocompatibleExpand
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Critical point and phase behavior of the pure fluid and a Lennard-Jones mixture
Monte Carlo simulations in the grand canonical ensemble were used to obtain liquid-vapor coexistence curves and critical points of the pure fluid and a binary mixture of Lennard-Jones particles.Expand
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Self-assembly of coarse-grained ionic surfactants accelerated by graphics processing units
Due to the relatively long time scales inherent to ionic surfactant self-assembly (>μs), an aggressive computational approach is needed to obtain converged data on micellar solutions. This workExpand
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  • Open Access
Reactive canonical Monte Carlo : a new simulation technique for reacting or associating fluids
A new simulation technique is developed for calculating the properties of chemically reactive and associating (hydrogen bonding, charge transfer) systems. We call this new method reactive canonicalExpand
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  • Open Access
Adsorption and capillary condensation of fluids in cylindrical pores by Monte Carlo simulation in the Gibbs ensemble
A recently proposed technique [1] for the direct determination of phase coexistence properties of fluids by simulation was extended for the prediction of adsorption and capillary condensation ofExpand
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Atomistic simulations of micellization of sodium hexyl, heptyl, octyl, and nonyl sulfates.
Molecular dynamics simulations have been used to study the micellization behavior of atomistic models for sodium alkyl sulfates in explicit water. A major finding of the present work is theExpand
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Direct Determination of Fluid Phase Equilibria by Simulation in the Gibbs Ensemble: A Review
Abstract This paper provides an extensive review of the literature on the Gibbs ensemble Monte Carlo method for direct determination of phase coexistence in fluids. The Gibbs ensemble technique isExpand
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Vapor+liquid equilibrium of water, carbon dioxide, and the binary system, water+carbon dioxide, from molecular simulation
Abstract NVT- and NpT-Gibbs ensemble Monte Carlo (GEMC) simulations were applied to describe the vapor–liquid equilibrium of water (between 323 and 573 K), carbon dioxide (between 230 and 290 K) andExpand
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  • Open Access