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Three-body interactions in complex fluids
A simulation technique is described for quantifying the contribution of three-body interactions to the thermodynamical properties of coarse-grained representations of complex fluids. The method is based on a new approach for...
Three-body interactions in complex fluids
A simulation technique is described for quantifying the contribution of three-body interactions to the thermodynamical properties of coarse-grained representations of complex fluids. The method is based on a new approach for...
Accurate simulation estimates of phase behavior in ternary mixtures with prescribed composition
Nigel B Wilding
Aug 01, 2011
This paper describes an isobaric semi-grand canonical ensemble Monte Carlo scheme for the accurate study of phase behavior in ternary fluid mixtures under the experimentally relevant conditions of prescribed pressure...
Improved grand canonical sampling of vapour-liquid transitions
Nigel B. Wilding
Aug 22, 2016
Simulation within the grand canonical ensemble is the method of choice for
accurate studies of first order vapour-liquid phase transitions in model
fluids. Such simulations typically employ sampling that is biased with...
accurate studies of first order vapour-liquid phase transitions in model
fluids. Such simulations typically employ sampling that is biased with...
Grand canonical simulation of phase behaviour in highly size-asymmetrical binary fluids
We describe a Monte Carlo scheme for the grand canonical simulation study of fluid phase equilibria in highly size-asymmetrical binary mixtures. The method utilises an expanded ensemble in which the insertion and deletion of...
Accurate simulation estimates of phase behavior in ternary mixtures with prescribed composition
Nigel B Wilding
Aug 01, 2011
This paper describes an isobaric semi-grand canonical ensemble Monte Carlo scheme for the accurate study of phase behavior in ternary fluid mixtures under the experimentally relevant conditions of prescribed pressure...
Improved grand canonical sampling of vapour-liquid transitions
Nigel B. Wilding
Aug 22, 2016
Simulation within the grand canonical ensemble is the method of choice for
accurate studies of first order vapour-liquid phase transitions in model
fluids. Such simulations typically employ sampling that is biased with...
accurate studies of first order vapour-liquid phase transitions in model
fluids. Such simulations typically employ sampling that is biased with...
Phase behavior of polydisperse spheres
The statistical mechanics of phase transitions in dense systems of polydisperse particles presents distinctive challenges to computer simulation and analytical theory alike. The core difficulty, namely, dealing correctly with...
Quantifying density fluctuations in water at a hydrophobic surface
Employing smart Monte Carlo sampling techniques within the grand canonical ensemble, we investigate the properties of water at a model hydrophobic substrate. By reducing the strength of substrate-water attraction we find that...
Depletion potentials in highly size-asymmetric binary hard-sphere mixtures
We report a detailed study, using state-of-the-art simulation and theoretical methods, of the effective (depletion) potential between a pair of big hard spheres immersed in a reservoir of much smaller hard spheres, the size...
A Monte Carlo method for chemical potential determination in single and multiple occupancy crystals
We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free...
Depletion potentials in highly size-asymmetric binary hard-sphere mixtures
We report a detailed study, using state-of-the-art simulation and theoretical methods, of the effective (depletion) potential between a pair of big hard spheres immersed in a reservoir of much smaller hard spheres, the size...
Quantifying the effects of neglecting many-body interactions in coarse-grained models of complex fluids
We describe a general simulation scheme for assessing the thermodynamic consequences of neglecting many-body effects in coarse-grained models of complex fluids. The method exploits the fact that the asymptote of a...
Demixing cascades in cluster crystals
In a cluster crystal, each lattice site is occupied by multiple soft-core particles. As the number density is increased at zero temperature, a " cascade" of isostructural phase transitions can occur between states whose site...
Grand canonical simulation of phase behaviour in highly size-asymmetrical binary fluids
We describe a Monte Carlo scheme for the grand canonical simulation study of fluid phase equilibria in highly size-asymmetrical binary mixtures. The method utilises an expanded ensemble in which the insertion and deletion of...
Phase behavior of polydisperse spheres
The statistical mechanics of phase transitions in dense systems of polydisperse particles presents distinctive challenges to computer simulation and analytical theory alike. The core difficulty, namely, dealing correctly with...
Quantifying the effects of neglecting many-body interactions in coarse-grained models of complex fluids
We describe a general simulation scheme for assessing the thermodynamic consequences of neglecting many-body effects in coarse-grained models of complex fluids. The method exploits the fact that the asymptote of a...
Demixing cascades in cluster crystals
In a cluster crystal, each lattice site is occupied by multiple soft-core particles. As the number density is increased at zero temperature, a " cascade" of isostructural phase transitions can occur between states whose site...
A Monte Carlo method for chemical potential determination in single and multiple occupancy crystals
We describe a Monte Carlo scheme which, in a single simulation, yields a measurement of the chemical potential of a crystalline solid. Within the isobaric ensemble, this immediately provides an estimate of the system free...
Quantifying density fluctuations in water at a hydrophobic surface
Employing smart Monte Carlo sampling techniques within the grand canonical ensemble, we investigate the properties of water at a model hydrophobic substrate. By reducing the strength of substrate-water attraction we find that...
Drying and wetting transitions of a Lennard-Jones fluid
We report a theoretical and simulation study of the drying and wetting phase transitions of a truncated Lennard-Jones fluid at a flat structureless wall. Binding potential calculations predict that the nature of these...
We report a theoretical and simulation study of the drying and wetting phase transitions of a truncated Lennard-Jones fluid at a flat structureless wall. Binding potential calculations predict that the nature of these...
Drying and wetting transitions of a Lennard-Jones fluid
We report a theoretical and simulation study of the drying and wetting phase transitions of a truncated Lennard-Jones fluid at a flat structureless wall. Binding potential calculations predict that the nature of these...
We report a theoretical and simulation study of the drying and wetting phase transitions of a truncated Lennard-Jones fluid at a flat structureless wall. Binding potential calculations predict that the nature of these...
Transitions between imperfectly ordered crystalline structures
Nigel Wilding
Jan 01, 0001
A model for two-dimensional colloids confined laterally by “structured boundaries” (i.e., ones that impose a periodicity along the slit) is studied by Monte Carlo simulations. When the distance D between the confining walls is...
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