Related papers: Microcanonical ensemble simulation method applied …
Equilibrium statistics of finite Hamiltonian systems is fundamentally described by the microcanonical ensemble (ME). Canonical, or grand-canonical partition functions are deduced from this by Laplace transform. Only in the thermodynamic…
The rational function approximation method, density functional theory, and NVT Monte Carlo simulation are used to obtain the density profiles of multicomponent hard-sphere mixtures near a planar hard wall. Binary mixtures with a size ratio…
Various kinds of Ising machines based on unconventional computing have recently been developed for practically important combinatorial optimization. Among them, the machines implementing a heuristic algorithm called simulated bifurcation…
Based on the Boussinesq equations and the equation of state, a new fluid dynamical model coupling heat is established. Furthermore, the conditions for interior separation, which are determined by the initial conditions, are obtained. This…
The three-dimensional purely plaquette gonihedric Ising model and its dual are investigated to resolve inconsistencies in the literature for the values of the inverse transition temperature of the very strong temperature-driven first-order…
We compare phase transition(-like) phenomena in small model systems for both microcanonical and canonical ensembles. The model systems correspond to a few classical (non-quantum) point particles confined in a one-dimensional box and…
We study a fluid-fluid phase transition of the explicit solvent model represented as a mixture of the restricted primitive model (RPM) of ionic fluid and neutral hard spherocylinders (HSC). To this end, we combine two theoretical…
It is a long-standing challenge to accurately and efficiently compute thermodynamic quantities of many-body systems at thermal equilibrium. The conventional methods, e.g., Markov chain Monte Carlo, require many steps to equilibrate. The…
In this work we present, for the first time, a computational fluid dynamics tool for the simulation of the metered discharge in a pressurized metered dose inhaler. The model, based on open-source software, adopts the Volume-Of-Fluid method…
The jump-walking Monte-Carlo algorithm is revisited and updated to study the equilibrium properties of systems exhibiting quasi-ergodicity. It is designed for a single processing thread as opposed to currently predominant algorithms for…
In recent decades, computer simulations have found increasingly widespread use as powerful tools of studying phase transitions in wide variety of systems. In the particular and very important case of aqueous systems, the commonly used…
Increasing shares of fluctuating renewable energy sources induce higher and higher power flow variability at the transmission level. The question arises as to what extent existing networks can absorb additional fluctuating power injection…
We present a novel method for the accurate numerical determination of the phase behavior of fluid mixtures having large particle size asymmetries. By incorporating the recently developed geometric cluster algorithm within a restricted Gibbs…
We introduce an algorithm to systematically improve the efficiency of parallel tempering Monte Carlo simulations by optimizing the simulated temperature set. Our approach is closely related to a recently introduced adaptive algorithm that…
In the present work, we present a novel numerical algorithm to couple the Direct Simulation Monte Carlo method (DSMC) for the solution of the Boltzmann equation with a finite volume like method for the solution of the Euler equations.…
The derivation of an approximate Class-I model for nonisothermal multicomponent systems of fluids, as the high-friction limit of a Class-II model is justified, by validating the Chapman-Enskog expansion performed from the Class-II model…
Several approximations are made to study the microcanonical formalism that are valid in the thermodynamics limit. Usually it is assumed that: 1)Stirling approximation can be used to evaluate the number of microstates; 2) the surface entropy…
Liquid metals play a central role in new generation liquid metal cooled nuclear reactors, for which numerical investigations require the use of appropriate thermal turbulence models for low Prandtl number fluids. Given the limitations of…
Respecting the laws of thermodynamics is crucial for ensuring that numerical simulations of dynamical systems deliver physically relevant results. In this paper, we construct a structure-preserving and thermodynamically consistent finite…
In the present work, we first introduce a general framework for modelling complex multiscale fluids and then focus on the derivation and analysis of a new hybrid continuum-kinetic model. In particular, we combine conservation of mass and…