Related papers: NVU dynamics. III. Simulating molecules at constan…
We use molecular dynamics simulations to study the behavior of a compressible Lennard-Jones fluid in simple shear flow in a two-dimensional nanochannel. The system is equilibrated in the fluid phase close to the triple point at which gas,…
This work deals with the modeling of plasmas, which are charged-particle fluids. Thanks to machine leaning, we construct a closure for the one-dimensional Euler-Poisson system valid for a wide range of collision regimes. This closure, based…
The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical and biological processes at such interfaces. Classical molecular dynamics…
A general one-dimensional model for the steady adiabatic motion of liquid-volatile mixtures in vertical ducts with varying cross-section is presented. The liquid contains a dissolved part of the volatile and is assumed to be incompressible…
Knudsen's pioneering experimental and theoretical work performed more than a century ago pointed to the fact that the Navier-Stokes-Fourier (NSF) paradigm is inapplicable to compressible gases at Knudsen numbers (Kn) beyond the continuum…
We propose a system identification method, Non-Markovian Optimization-based Modeling for Approximate Dynamics with Spatially-homogeneous memory (NOMADS), for identifying linear dynamical systems from a set of multi-dimensional time-series…
Ab initio molecular dynamics (AIMD) is a powerful tool to predict properties of molecular and condensed matter systems. The quality of this procedure is based on accurate electronic structure calculations. The development of quantum…
We present a new and improved method for simultaneous control of temperature and pressure in molecular dynamics simulations with periodic boundary conditions. The thermostat-barostat equations are build on our previously developed…
Quantum computers have the potential to efficiently simulate the dynamics of many interacting quantum particles, a classically intractable task of central importance to fields ranging from chemistry to high-energy physics. However,…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
Machine learning has revolutionized the high-dimensional representations for molecular properties such as potential energy. However, there are scarce machine learning models targeting tensorial properties, which are rotationally covariant.…
This paper presents a molecular mechanics study for new nanorobotic structures using molecular dynamics (MD) simulations coupled to virtual reality (VR) techniques. The operator can design and characterize through molecular dynamics…
A precise analysis of point defects in solids requires accurate molecular dynamics (MD) simulations of large-scale systems. However, ab initio MD simulations based on density functional theory (DFT) incur high computational cost, while…
A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator.…
The theoretical investigation of non-adiabatic processes is hampered by the complexity of the coupled electron-nuclear dynamics beyond the Born-Oppenheimer approximation. Classically, the simulation of such reactions is limited by the…
Molecules like water have vibrational modes with a zero-point energy well above room temperature. As a consequence, classical molecular dynamics simulations of their liquids largely underestimate the energy of modes with a higher zero-point…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
The aim of this paper is to propose a new numerical model to simulate 2D vesicles interacting with a newtonian fluid. The inextensible membrane is modeled by a chain of circular rigid particles which are maintained in cohesion by using two…
The dynamics of vortex solitons in a BEC superfluid is studied. A quantum lattice-gas algorithm (localization-based quantum computation) is employed to examine the dynamical behavior of vortex soliton solutions of the Gross-Pitaevskii…
Very recently [Phys. Rev. E 82, 021921 (2010)] a simple mechanism was presented by which a molecule subjected to forced oscillations, out of thermal equilibrium, can maintain quantum entanglement between two of its quantum degrees of…