Related papers: Constant-temperature molecular-dynamics algorithms…
In this first part of two papers, we extend the C-method developed in [40] for adding localized, space-time smooth artificial viscosity to nonlinear systems of conservation laws that propagate shock waves, rarefaction waves, and contact…
Chemical potential of species in solution is essential for understanding various chemical processes at interfaces. Molecular dynamics (MD) simulations, constrained by fixed compositions, cannot satisfy a constant chemical potential…
We present a revision to the well known Stormer-Verlet algorithm for simulating second order differential equations. The revision addresses the inclusion of linear friction with associated stochastic noise, and we analytically demonstrate…
Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector…
Molecular dynamics (MD) simulations are used to investigate $^1$H nuclear magnetic resonance (NMR) relaxation and diffusion of bulk $n$-C$_5$H$_{12}$ to $n$-C$_{17}$H$_{36}$ hydrocarbons and bulk water. The MD simulations of the $^1$H NMR…
Implementing multicomponent diffusion models in reacting-flow simulations is computationally expensive due to the challenges involved in calculating diffusion coefficients. Instead, mixture-averaged diffusion treatments are typically used…
Accurate and efficient thermal dynamics models of permanent magnet synchronous motors are vital to efficient thermal management strategies. Physics-informed methods combine model-based and data-driven methods, offering greater flexibility…
We present an efficient hybrid Neural Network-Finite Element Method (NN-FEM) for solving the viscous-plastic (VP) sea-ice model. The VP model is widely used in climate simulations to represent large-scale sea-ice dynamics. However, the…
With gravity, ionization, and radiation being considered, we perform 2.5D compressible resistive MHD simulations of chromospheric magnetic reconnection using the CIP-MOCCT scheme. The temperature distribution of the quiet-Sun atmospheric…
We introduce a novel hybrid quantum-classical algorithm for the near-term computation of expectation values in quantum systems at finite temperatures. This is based on two stages: on the first one, a mixed state approximating a fiducial…
We recently proposed a new variational theory of "tensor-optimized antisymmetrized molecular dynamics" (TOAMD), which treats the strong interaction explicitly for finite nuclei [T. Myo et al., Prog. Theor. Exp. Phys. 2015, 073D02 (2015)].…
Quantum simulation is one of the most promising scientific applications of quantum computers. Due to decoherence and noise in current devices, it is however challenging to perform digital quantum simulation in a regime that is intractable…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
We present a framework for the simulation of rigid and deformable bodies in the presence of contact and friction. Our method is based on a non-smooth Newton iteration that solves the underlying nonlinear complementarity problems (NCPs)…
NV centers in diamond are a promising platform for highly sensitive quantum sensors for magnetic fields and other physical quantities. The quest for high sensitivity combined with high spatial resolution leads naturally to dense ensembles…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
Heat conduction phenomena are studied theoretically using computer simulation. The systems are crystal with nonlinear interaction, and fluid of hard-core particles. Quasi-one-dimensional system of the size of $L_x\times L_y\times L_z(L_z\gg…
We performed molecular dynamics (MD) simulations of the nucleation of water vapor in order to test nucleation theories. Simulations were performed for a wide range of supersaturation ratios (S = 3-25) and water temperatures (Tw=300-390K).…
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…
In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane, and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute…