相关论文: Enhancing NEMD with automatic shear rate sampling …

Accurately measuring liquid dynamic viscosity across a wide range of shear rates, from the linear-response to shear-thinning regimes, presents significant experimental challenges due to limitations in resolving high shear rates and…

We report on an extensive study of the viscosity of liquid water at near-ambient conditions, performed within the Green-Kubo theory of linear response and equilibrium ab initio molecular dynamics (AIMD), based on density-functional theory…

Exact values for bulk and shear viscosity are important to characterize a fluid and they are a necessary input for a continuum description. Here we present two novel methods to compute bulk viscosities by non-equilibrium molecular dynamics…

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,…

We train artificial neural networks to predict the physical properties of linear, single branched, and double branched alkanes. These neural networks can be trained from fragmented data, which enables us to use physical property information…

Shear and bulk viscosity and thermal conductivity for argon, krypton, xenon, and methane and the binary mixtures argon+krypton and argon+methane were determined by equilibrium molecular dynamics with the Green-Kubo method. The fluids were…

Shear and bulk viscosity of liquid water and Argon are evaluated from first principles in the Density Functional Theory (DFT) framework, by performing Molecular Dynamics simulations in the NVE ensemble and using the Kubo-Greenwood…

An effective shear viscosity in central Au+Au collisions is estimated in the range of incident energies 3.3 GeV $\le \sqrt{s_{NN}}\le$ 39 GeV. The simulations are performed within a three-fluid model employing three different equations of…

Viscosities $\eta$ and diffusion coefficients $D_s$ of linear and branched alkanes at high pressures $P$$<$0.7 GPa and temperatures $T$=500-600 K are calculated by equilibrium molecular dynamics. Combining Stokes-Einstein, free volume and…

We develop a framework for on-the-fly machine learned force field (MLFF) molecular dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF scheme based on the kernel method and Bayesian linear regression, with…

Non-equilibrium Molecular Dynamics (NEMD) calculations of the bulk viscosity of the triple point Lennard-Jones fluid are performed with the aim of investigating the origin of the observed disagreement between Green-Kubo estimates and…

Although the reverse non-equilibrium molecular dynamics (RNEMD) simulation method has been widely employed, the range of applicability is yet to be discussed. In this study, for the first time, we systematically examine the method against…

This paper presents an approach for employing artificial neural networks (NN) to emulate an ensemble Kalman filter (EnKF) as a method of data assimilation. The assimilation methods are tested in the Simplified Parameterizations…

The recently proposed non-additive stochastic model (NSM) offers a coherent physical interpretation for diffusive phenomena in glass-forming systems. This model presents non-exponential relationships between viscosity, activation energy,…

We present TTCF4LAMMPS, a toolkit for performing non-equilibrium molecular dynamics (NEMD) simulations to study fluid behaviour at low shear rates using the LAMMPS software. By combining direct NEMD simulations and the transient-time…

Calculating viscosity in multicompoinent metallic melts is a challenging task for both classical and \textit{ab~initio} molecular dynamics simulations methods. The former may not to provide enough accuracy and the latter is too resources…

Bulk thermal conductivity estimates based on predictions from non-equilibrium molecular dynamics (NEMD) using the so-called direct method are known to be severely under-predicted since finite simulation length-scales are unable to mimic…

This work attempts to overcome the existing inconsistencies in modelling decay of fissile nucleus by inclusion of important physical effects in the model and through a systematic analysis of a large set of data over a wide range of CN mass…

At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…

Flamelet models are widely used in computational fluid dynamics to simulate thermochemical processes in turbulent combustion. These models typically employ memory-expensive lookup tables that are predetermined and represent the combustion…