Related papers: Sequential cavity method for computing free energy…
We use analytical calculations and event-driven molecular dynamics simulations to study a small number of hard sphere particles in a spherical cavity. The cavity is taken also as the thermal bath so that the system thermalizes by collisions…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
Monte Carlo computer simulations are used to study the conformational free energy of a folded polymer confined to a long cylindrical tube. The polymer is modeled as a hard-sphere chain. Its conformational free energy $F$ is measured as a…
We consider the atomistic origin and the main mechanisms determining the energy of a liquid interface after relaxation. A simple theory is constructed for the monatomic densely packed liquids that allows calculation of the surface tension…
This paper analyses the classical mixed finite element method (FEM) and a pressure-robust variant with divergence-free reconstruction operators for the coupled Stokes-Darcy problem. Its main contribution is to provide viscosity-explicit a…
Excess contributions to the free energy due to interfaces occur for many problems encountered in the statistical physics of condensed matter when coexistence between different phases is possible (e.g. wetting phenomena, nucleation, crystal…
Sampling the free energy surface, namely, the distribution of collective variables (CVs), is a crucial problem in statistical physics, as it underpins a better understanding of chemical reactions and conformational transitions. Traditional…
We describe a simple Monte Carlo simulation method to calculate the free-energy cost of localizing a single monomer of a polymer confined to a cavity. The localization position is chosen to be on the inside surface of the confining cavity.…
The recently introduced nested sampling algorithm allows the direct and efficient calculation of the partition function of atomistic systems. We demonstrate its applicability to condensed phase systems with periodic boundary conditions by…
A vast array of phenomena, ranging from chemical reactions to phase transformations, are analysed in terms of a free energy surface defined with respect to a single or multiple order parameters. Enhanced sampling methods are typically used,…
The paper develops a method for the numerical simulation of a free-surface flow of incompressible viscous fluid around a streamlined body. The body is a rigid stationary construction partially submerged in the fluid. The application we are…
The pseudopotential method is one of the most popular extensions of the lattice Boltzmann method (LBM) for phase change and multiphase flow simulation. One attractive feature of the original proposed method consists on its simplicity of…
We develop a cavity-based method which allows to extract thermodynamic properties from position information in hard-sphere/disk systems. So far, there are 'available-volume' and 'free-volume' methods. We add a third one, which we call…
We introduce a novel and powerful method for exploring the properties of the multidimensional free energy surfaces of complex many-body systems by means of a coarse-grained non-Markovian dynamics in the space defined by a few collective…
Charged colloidal monolayers at the interface between water and air (or oil) are used in a large number of chemical, physical and biological applications. Although a considerable experimental and theoretical effort has been devoted in the…
The surface free energy is the difference between the free energies for a system with open boundary conditions and the same system with periodic boundary conditions. We use the quantum transfer matrix formalism to express the surface free…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
We present a finite element method along with its analysis for the optimal control of a model free boundary problem with surface tension effects, formulated and studied in \cite{HAntil_RHNochetto_PSodre_2014a}. The state system couples the…
In lattice models local pressure on a surface is derived from the change in the free energy of the system due to the exclusion of a certain boundary site, while the total force on the surface can be obtained by a similar exclusion of all…
We study theoretical and computational properties of the pressure function for subshifts of finite type on the integer lattice $\Z^d$, multidimensional SOFT, which are called Potts models in mathematical physics. We show that the pressure…