Related papers: Thermostat for non-equilibrium multiparticle colli…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
Collective motion over increasing length scales is a signature of the vitrification process of liquids. We demonstrate the emergence of distinct static and dynamic length scales probed near the free surface in fully equilibrated…
Model predictive control (MPC) is of increasing interest in applications for constrained control of multivariable systems. However, one of the major obstacles to its broader use is the computation time and effort required to solve a…
We present a generic reweighting method for nonequilibrium Markov processes. With nonequilibrium Monte Carlo simulations at a single temperature, one calculates the time evolution of physical quantities at different temperatures, which…
Quantum simulations of photoexcited low-dimensional systems are pivotal for understanding how to functionalize and integrate novel two-dimensional (2D) materials in next-generation optoelectronic devices. First principles predictions are…
In order to understand the detailed dynamics of systems produced in $pp$ collisions, it is essential to know about the Equation of State (EoS) and various thermodynamic properties. In this work, we study the shear viscosity to entropy…
Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in downstream simulations that standard energy and force…
In this paper, the mechanical behavior of multilayered small-scale beams in nonisothermal environment is investigated. Scale phenomena are modeled by means of the mathematically well-posed and experimentally consistent stress-driven…
Sufficiently dense intrinsically out-of-equilibrium suspensions, such as those observed in biological systems, can be modelled as active fluids characterised by their orientational symmetry. While mesoscale numerical approaches to active…
Modeling mass flows is classically based on hydrostatic balance equations. However, if momentum transfers scale similarly in slope parallel and flow depth directions, then the gravity and acceleration can have the same order of magnitude…
A thermodynamics for systems at a stationary states is formulated. It is based upon the assumption of the existence of local equilibrium in phase space which enables one to interpret the probability density ans its conjugated nonequilibrium…
The basic problem in equilibrium statistical mechanics is to compute phase space average, in which Monte Carlo method plays a very important role. We begin with a review of nonlocal algorithms for Markov chain Monte Carlo simulation in…
Monte Carlo simulation provides a powerful tool for understanding and exploring thermodynamic phase equilibria in many-particle interacting systems. Among the most physically intuitive simulation methods is Gibbs ensemble Monte Carlo…
Direct simulation of biomolecular dynamics in thermal equilibrium is challenging due to the metastable nature of conformation dynamics and the computational cost of molecular dynamics. Biased or enhanced sampling methods may improve the…
We discuss the non-equilibrium statistical mechanics of a thermally driven micromachine consisting of three spheres and two harmonic springs [Y. Hosaka et al., J. Phys. Soc. Jpn. 86, 113801 (2017)]. We obtain the non-equilibrium steady…
Climate-controlled cabins have for decades been standard in vehicles. Model Predictive Controllers (MPCs) have shown promising results in achieving temperature tracking in vehicle cabins and may improve upon model-free control performance.…
A recently introduced particle-based model for fluid dynamics with effective excluded volume interactions is analyzed in detail. The interactions are modeled by means of stochastic multiparticle collisions which are biased and depend on…
We use a non-equilibrium simulation method to study the spin glass transition in three-dimensional Ising spin glasses. The transition point is repeatedly approached at finite velocity $v$ (temperature change versus time) in Monte Carlo…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
In this study some properties of the methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The…