Related papers: Cluster theory of Janus particles
It is shown how traditional development of theories of fluids based upon the concept of physical clustering can be adapted to an alternative local clustering definition. The alternative definition can preserve a detailed valence description…
Properties of nuclear systems at subsaturation densities can be obtained from different approaches. We demonstrate the use of the density autocorrelation function which is related to the isothermal compressibility and, after integration, to…
Monte Carlo computer simulations of a quasi two dimensional (2D) dipolar fluid at low and intermediate densities indicate that the structure of the fluid is well described by an ideal mixture of self-assembling clusters. A detailed analysis…
Two theories for associating fluids recently used to study clustering in models for self-assembling patchy particles, Wertheim's and Bjerrum-Tani-Henderson theories, are carefully compared. We show that, for a fluid allowing only for…
Fluids made of two-dimensional hard particles with polygonal shapes may stabilize symmetries which do not result directly from the particle shape. This is due to the formation of clusters in the fluid. Entropy alone can drive these effects,…
We describe collective-move Monte Carlo algorithms designed to approximate the overdamped dynamics of self-assembling nanoscale components equipped with strong, short-ranged and anisotropic interactions. Conventional Monte Carlo simulations…
We show that model-based Bayesian clustering, the probabilistically most systematic approach to the partitioning of data, can be mapped into a statistical physics problem for a gas of particles, and as a result becomes amenable to a…
Using computer simulations, we validate a simple free energy model that can be analytically solved to predict the equilibrium size of self-limiting clusters of particles in the fluid state governed by a combination of short-range attractive…
The Asakura-Oosawa model for colloid-polymer mixtures is studied by Monte Carlo simulations at densities inside the two-phase coexistence region of fluid and solid. Choosing a geometry where the system is confined between two flat walls,…
We report on the construction of a granular network of particles to study the formation, evolution and statistical properties of clusters of particles developing at the vicinity of a liquid-solid-like phase transition within a vertically…
We describe how Monte Carlo simulation within the grand canonical ensemble can be applied to the study of phase behaviour in polydisperse fluids. Attention is focused on the case of fixed polydispersity in which the form of the `parent'…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
Coupled cluster theory is a vital cornerstone of electronic structure theory and is being applied to ever-larger systems. Stochastic approaches to quantum chemistry have grown in importance and offer compelling advantages over traditional…
We discuss a new Monte Carlo algorithm for the simulation of complex fluids. This algorithm employs geometric operations to identify clusters of particles that can be moved in a rejection-free way. It is demonstrated that this geometric…
The process of nucleation of vapor bubbles from a superheated liquid and of liquid droplets from a supersaturated vapor is investigated using the Modified-Core van der Waals model Density Functional Theory (Lutsko, JCP 128, 184711 (2008)).…
We study a 1-D granular gas of point-like particles not subject to gravity between two walls at temperatures T_left and T_right. The system exhibits two distinct regimes, depending on the normalized temperature difference Delta = (T_right -…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
We review and discuss recent advances in the simulation of bulk critical phenomena in model fluids. In particular we emphasise the extensions to finite-size scaling theory needed to cope with the lack of symmetry between coexisting fluid…
We use Monte Carlo simulation and the Reference Interaction Site Model (RISM) theory of molecular fluids to investigate a simple model of colloidal mixture consisting of dimers, made up of two tangent hard monomers of different size, and…
Quantum cluster theories are a set of approaches for the theory of correlated and disordered lattice systems, which treat correlations within the cluster explicitly, and correlations at longer length scales either perturbatively or within a…