Related papers: Computing Chemical Potential using the Phase Space…
An energy-biased method to evaluate ensemble averages requiring test-particle insertion is presented. The method is based on biasing the sampling within the subdomains of the test-particle configurational space with energies smaller than a…
Soft particles such as microgels and core-shell particles can undergo significant and anisotropic deformations when adsorbed to a liquid interface. This, in turn, leads to a complex phase behavior upon compression. Here we develop a…
One suggestion for determining the properties of QCD at finite temperatures and densities is to carry out lattice simulations with an imaginary chemical potential whereby no sign problem arises, and to convert the results to real physical…
Monte Carlo techniques play a central role in statistical mechanics approaches for connecting macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo…
We have identified the ground state configurations of soft particles (interacting via inverse power potentials) confined between two hard, impenetrable walls. To this end we have used a highly reliable optimization scheme at {\it vanishing}…
A path integral Monte Carlo method based on the worm algorithm has been developed to compute the chemical potential of interacting bosonic quantum fluids. By applying it to finite-sized systems of helium-4 atoms, we have confirmed that the…
We use thermodynamic perturbation theory to calculate the free energies and resulting phase diagrams of binary systems of spherical colloidal particles and interacting polymer coils in good solvent within an effective one-component…
Extending to continuous potentials a cleaving wall molecular-dynamics simulation method recently developed for the hard-sphere system [Phys.Rev.Lett 85, 4751 (2000)], we calculate the crystal-melt interfacial free energies, $\gamma$, for a…
The nature of freezing and melting transitions for a system of model colloids interacting by a DLVO potential in a spatially periodic external potential is studied using extensive Monte Carlo simulations. Detailed finite size scaling…
In this work, phase diagrams of a modified two-mode phase-field crystal (PFC) that show two-dimensional (2D) and three-dimensional (3D) crystallographic structures were determined by utilizing a free energy minimization method. In this…
We present a Monte Carlo simulation technique by which the free energy of disordered systems can be computed directly. It is based on thermodynamic integration. The central idea is to construct an analytically solvable reference system from…
Recent experimental and theoretical results have shown the existence of a liquid-liquid phase transition in isotropic systems, such as biological solutions and colloids, whose interaction can be represented via an effective potential with a…
Free energy of crystal phases is commonly evaluated by thermodynamic integration (TDI) along a reversible path that involves an external potential. A persistent problem in this method is that a significant hysteresis is observed due to…
This article explores the van der Waals gas model proposed to describe the hadronic stages of nuclear fireball evolution during the cooling stage. Two different models were proposed for the early and late stages of hadronization. At the…
In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…
We evaluate the free energy of the fluid and crystal phases for the ST2 potential [F.H. Stillinger and A. Rahman, J. Chem. Phys. 60, 1545 (1974)] with reaction field corrections for the long-range interactions. We estimate the phase…
The hard-sphere potential has become a cornerstone in the study of both molecular and complex fluids. Despite its mathematical simplicity, its implementation in fixed time-step molecular simulations remains a formidable challenge due to the…
We propose a method of describing a phase transition in a cell fluid model with pair interaction potential that includes repulsive and attractive parts. An exact representation of the grand partition function of this model is obtained in…
We present computer simulations of a system of purely repulsive soft colloidal particles interacting via the Hertz potential and constrained to a two-dimensional plane. This potential describes the elastic interaction of weakly deformable…
By means of a Quadratic Diffusion Monte Carlo method we have performed a comparative analysis between the Aziz potential and a revised version of it. The results demonstrate that the new potential produces a better description of the…