相关论文: Constant-temperature molecular-dynamics algorithms…
We examine the formulation and numerical treatment of dissipative particle dynamics (DPD) and momentum-conserving molecular dynamics. We show that it is possible to improve both the accuracy and the stability of DPD by employing a pairwise…
In this work, the memory equation approach is applied for theoretical study of dynamics of polar molecular liquids described by the interaction site model. The study includes the temperature-density(pressure) dependence of the translational…
Temperature is a fundamental regulator of chemical and biochemical kinetics, yet capturing nonlinear thermal effects directly from experimental data remains a major challenge due to limited throughput and model flexibility. Recent advances…
We review recent results of molecular dynamics simulations of two models of liquid water, the extended simple point charge (SPC/E) and the Mahoney-Jorgensen transferable intermolecular potential with five points (TIP5P), which is closer to…
Modeling of dynamic processes in nuclear reactors is carried out, mainly, on the basis of the multigroup diffusion approximation for the neutron flux. The basic model includes a multidimensional set of coupled parabolic equations and…
A very simple explicit integrator for the rotational motion of rigid linear molecules is presented which can preserve the rigidity of the molecules without requiring any constraint force. The integrator is time-reversible and symplectic,…
In the present paper we propose a reduced temperature non-equilibrium model for simulating multicomponent flows with inter-phase heat transfer, diffusion processes (including the viscosity and the heat conduction) and external energy…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
A nonhydrostatic dynamical core has been developed by using the multi-moment finite volume method that ensures the rigorous numerical conservation. To represent the spherical geometry free of polar problems, the cubed-sphere grid is…
This report summarises the results for the numerical simulation of thermocapillary convection in a two-fluid system with a deformable interface. An explicit technique with 3rd order Runge-Kutta method in time, 2nd order ENO for the…
In the present paper we describe the computational implementation of some integral terms that arise from mixed virtual element methods (mixed-VEM) in two-dimensional pseudostress-velocity formulations. The implementation presented here…
Understanding and prediction of the chemical reactions are fundamental demanding in the study of many complex chemical systems. Reactive molecular dynamics (MD) simulation has been widely used for this purpose as it can offer atomic details…
In this paper, we consider dynamic optimization of thermal and isothermal oil recovery processes which involve multicomponent three-phase flow in porous media. We present thermodynamically rigorous models of these processes based on 1)…
We present a distilled multi-time-step (DMTS) strategy to accelerate molecular dynamics simulations using foundation neural network models. DMTS uses a dual-level neural network where the target accurate potential is coupled to a simpler…
The two-phase thermodynamic (2PT) model {[}J. Chem. Phys., \textbf{119}, 11792 (2003){]} provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics (MD). In this model, the vibrational…
We present simulation results addressing the dynamics of a colloidal system with attractive interactions close to gelation. Our interaction also has a soft, long range repulsive barrier which suppresses liquid-gas type phase separation at…
A synthetic iterative scheme is developed for thermal applications in hotspot systems with large temperature variance. Different from previous work with linearized equilibrium state and small temperature difference assumption, the phonon…
We present a hybrid continuum-atomistic scheme which combines molecular dynamics (MD) simulations with on-the-fly machine learning techniques for the accurate and efficient prediction of multiscale fluidic systems. By using a Gaussian…
We describe the development of machine-learned potentials of atmospheric gases with flexible monomers for molecular simulations. A recently suggested permutationally invariant polynomial neural network (PIP-NN) approach is utilized to…