Related papers: Some universal trends of the Mie(n,m) fluid thermo…
The vapor-liquid equilibrium (VLE) of the Mie potential, where the dispersive exponent is constant (m = 6) while the repulsive exponent n is varied between 9 and 48, is systematically investigated by molecular simulation. For systems with…
A Monte Carlo method based on a density-of-states sampling is proposed for study of arbitrary statistical mechanical ensembles in a continuum. A random walk in the two-dimensional space of particle number and energy is used to estimate the…
We show how to use the multiple histogram method to combine canonical ensemble Monte Carlo simulations made at different temperatures and densities. The method can be applied to study systems of particles with arbitrary interaction…
We introduce a multiscale Monte Carlo algorithm to simulate dense simple fluids. The probability of an update follows a power law distribution in its length scale. The collective motion of clusters of particles requires generalization of…
We present a novel approach to kinetic theory modeling enabling the simulation of a generic, real gas presented by its corresponding equation of state. The model is based on mass, momentum and energy conservation, and unlike the lattice…
A mean-field plus pairing model for atomic nuclei in the Fe region was studied using a finite-temperature quantum Monte-Carlo method. We present results for thermodynamical quantities such as the internal energy and the specific heat. These…
We consider the governing equations for the motion of the viscous fluids in two moving domains and an evolving surface from both energetic and thermodynamic points of view. We make mathematical models for multiphase flow with surface flow…
In this work, the van der Waals fluid model, a diffuse-interface model for liquid-vapor two-phase flows, is numerically investigated. The thermodynamic properties of the van der Waals fluid are first studied. Dimensional analysis is…
Motivated by a long-standing debate concerning the nature and interrelations of surface-tension variables in fluid membranes, we reformulate the thermodynamics of a membrane vesicle as a generic two-dimensional finite system enclosing a…
We consider thermodynamics of the van der Waals fluid of quantum systems. We derive general relations of thermodynamic functions and parameters of any ideal gas and the corresponding van der Waals fluid. This provides unambiguous…
In this paper, we consider mathematical modeling and numerical simulation of non-isothermal compressible multi-component diffuse-interface two-phase flows with realistic equations of state. A general model with general reference velocity is…
A method for computing the thermopower in interacting systems is proposed. This approach, which relies on Monte Carlo simulations, is illustrated first for a diatomic chain of hard-point elastically colliding particles and then in the case…
We present the full thermodynamics of a fluid confined by an arbitrary external potential based on the virial expansion of the grand potential. The fluid may be classical or quantum and it is assumed that interatomic interactions are…
Recently we have proposed (J. Chem. Phys. 128 (2008) 134508) a new rescaling of fluid density $\rho $ by its critical value $\rho_c^{2/3}$ to apply the corresponding states law for the attractive Yukawa fluids study. Analysis of precise…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
Quantum Monte Carlo methods are used to calculate various ground state properties of charged bosons in two dimensions, throughout the whole density range where the fluid phase is stable. Wigner crystallization is predicted at $r_s\simeq…
Mean force kinetic theory is used to evaluate the electrical conductivity, thermal conductivity, electrothermal coefficient, thermoelectric coefficient, and shear viscosity of a two-component (ion-electron) plasma. Results are compared with…
New experiments for water at the surface of proteins at very low temperature display intriguing dynamic behaviors. The extreme conditions of these experiments make it difficult to explore the wide range of thermodynamic state points needed…
We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are…