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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...
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...
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...
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...
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...
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...
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...
Coarse-grained depletion potentials for anisotropic colloids
When a colloid is mixed with a depletant such as a non-adsorbing polymer, one observes attractive effective interactions between the colloidal particles. If these particles are anisotropic, analysis of these effective...
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...
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...
Disappearance of the Hexatic Phase in a Binary Mixture of Hard Disks
Recent studies of melting in hard disks have confirmed the existence of a hexatic phase occurring in a narrow window of density which is separated from the isotropic liquid phase by a first-order transition, and from the solid...
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...
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...
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...
Disappearance of the Hexatic Phase in a Binary Mixture of Hard Disks
Recent studies of melting in hard disks have confirmed the existence of a hexatic phase occurring in a narrow window of density which is separated from the isotropic liquid phase by a first-order transition, and from the solid...
Self-assembly of colloidal polymers via depletion-mediated lock and key binding
We study the depletion-induced self-assembly of indented colloids. Using state-of-the-art Monte Carlo simulation techniques that treat the depletant particles explicitly, we demonstrate that colloids assemble by a lock-and-key...
Bayesian approach to determining penetrance of pathogenic SDH variants.
Diana E Benn, Ying Zhu, Katrina A Andrews, Mathilda Wilding, Emma L Duncan, Trisha Dwight, Richard W Tothill, John Burgess, Ashley Crook, Anthony J Gill, Rodney J Hicks, Edward Kim, Catherine Luxford, Helen Marfan, Anne Louise Richardson, Bruce Robinson, Arran Schlosberg, Rachel Susman, Lyndal Tacon, Alison Trainer, Katherine Tucker, Eamonn R Maher, Michael Field, Roderick J Clifton-Bligh
Nov 16, 2018
BACKGROUND: Until recently, determining penetrance required large observational cohort studies. Data from the Exome Aggregate Consortium (ExAC) allows a Bayesian approach to calculate penetrance, in that population frequencies...
Paraganglioma pathogenic variant Penetrance Pheochromocytoma Succinate Dehydrogenase Algorithms Alleles Australia Bayes Theorem Genetic Association Studies Genetic Predisposition to Disease genetic variation Genotype Humans Isoenzymes Models Genetic Penetrance Phenotype Succinate Dehydrogenase United Kingdom
Porous liquid phases for indented colloids with depletion interactions
We study indented spherical colloids, interacting via depletion forces. These systems exhibit liquid-vapor phase transitions whose properties are determined by a combination of strong “lock-and-key” bonds and weaker nonspecific...
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...
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