Related papers: Multithermal-multibaric molecular simulations from…
According to the dynamic van der Waals theory, we propose a thermodynamically consistent model for non-isothermal compressible two-phase flows with contact line motion. In this model, fluid temperature is treated as a primary variable,…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…
Molecular dynamics is a powerful method for studying the behaviour of materials at high temperature. In practice, however, its effectiveness in representing real systems is limited by the accuracy of the forces, finite size effects,…
We propose a method to extend the fast on-the-fly weight determination scheme for simulated tempering to two-dimensional space including not only temperature but also pressure. During the simulated tempering simulation, weight parameters…
Structure, function and dynamics of many biomolecular systems can be characterized by the energetic variational principle and the corresponding systems of partial differential equations (PDEs). This principle allows us to focus on the…
We present results of a simulation study of inelastic hard-disks vibrated in a vertical container. An Event-Driven Molecular Dynamics method is developed for studying the onset of convection. Varying the relevant parameters (inelasticity,…
The aim of this work is to propose a new multiphysics mode synthesis (MMS) for the thermomechanical vibration problem. The present thermomechanical model is based on a state-space formulation, which consists of displacement, velocity, and…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
Many applications of porous media research involves high pressures and, correspondingly, exchange of thermal energy between the fluid and the matrix. While the system is relatively well understood for the case of non-moving porous media,…
We describe a novel method to obtain thermodynamic properties of quantum systems using Baysian Inference -- Maximum Entropy techniques. The method is applicable to energy values sampled at a discrete set of temperatures from Quantum Monte…
We successfully extend a multiscale simulation (MSS) method to nonisothermal well-entangled polymer melt flows between two coaxial cylinders. In the multiscale simulation, the macroscopic flow system is connected to a number of microscopic…
Structural materials are broadly used in applications such as nuclear vessels, high-temperature processes, and civil construction. Usually, during their placing and lifespan, they may present free or chemically bonded liquid phases in their…
We develop the variational-cluster-approximation method based on the thermal-pure-quantum-state approach and apply the method to the calculations of the thermodynamic properties of the Hubbard model, thereby obtaining the temperature…
Many thermo-mechanical processes, such as thermal expansion and stress relaxation, originate at the atomistic scale. We develop a sequential multiscale approach to study thermally stressed superelastic polyimide to explore these effects.…
Polymer blends consisting of two or more polymers are important for a wide variety of industries and processes, but, the precise mechanism of their thermomechanical behaviour is incompletely understood. In order to understand clearly, it is…
We investigate the approach of time-dependent variational principle (TDVP) for the one-dimensional spin-$J$ PXP model with detuning, which is relevant for programmable Rydberg atom arrays. The variational manifold is chosen as the minimally…
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…
The physical behavior of glass-forming liquids presents complex features of both dynamic and thermodynamic nature. Some studies indicate the presence of thermodynamic anomalies and of crossovers in the dynamic properties, but their origin…
A systematic study of the effect of fragment$-$fragment interaction, quantum statistics, $\gamma$-feeding and collective flow is made in the extraction of the nuclear temperature from the double ratio of the isotopic yields in the…
We simulate the multi-phase interstellar medium randomly heated and stirred by supernovae, with gravity, differential rotation and other parameters of the solar neighbourhood. Here we describe in detail both numerical and physical aspects…