Related papers: Probing Rate-Dependent Liquid Shear Viscosity Usin…
We perform molecular dynamics simulations to model density as a function of temperature for 74 alkanes with 5 to 10 carbon atoms and non-equilibrium molecular dynamics simulations in the NVT ensemble to model kinematic viscosity of 10…
Shear viscosity, though being a fundamental property of all liquids, is computationally expensive to estimate from equilibrium molecular dynamics simulations. Recently, Machine Learning (ML) methods have been used to augment molecular…
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,…
The shear viscosity of a Lennard-Jones fluid is obtained by stochastic dissipative molecular dynamics (SDMD) simulations. A generic constraint to the equations of motion is given that reduces the sensitivity of the shear viscosity to the…
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…
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…
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…
The nonequilibrium dynamics of a binary Lennard-Jones mixture in a simple shear flow is investigated by means of molecular dynamics simulations. The range of temperature investigated covers both the liquid, supercooled and glassy states,…
Shear viscosity plays a fundamental role in fluid dynamics from heavy-ion collisions to biological processes. Still, its microscopic mechanisms at the individual particle kinetic level remain a subject of ongoing research, specially in…
The rheological behavior of polymer melts is strongly influenced by parameters such as chain length, chain stiffness, and architecture. In particular, shear thinning, characterized by a power-law decrease in shear viscosity with increasing…
This work presents a converged framework of Machine-Learning Assisted Turbulence Modeling (MLATM). Our objective is to develop a turbulence model directly learning from high fidelity data (DNS/LES) with eddy-viscosity hypothesis induced.…
Molecular-motor generated active stresses drive the cytoskeleton away from equilibrium, endowing it with tunable mechanical properties that are essential for diverse functions such as cell division and motility[1-5]. Designing analogous…
We present a large-scale molecular dynamics study of nematic-paranematic interfaces under shear. We use a model of soft repulsive ellipsoidal particles with well-known equilibrium properties, and consider interfaces which are oriented…
The results of modeling shear flows in classical two-dimensional dipole systems are presented. We used the method of non-equilibrium molecular dynamics to calculate the viscosity at various shear rates. The coefficients of shear viscosity…
We perform molecular dynamics simulations of model granular systems undergoing boundary-driven planar shear flow in two spatial dimensions with the goal of developing a more complete understanding of how dense particulate systems respond to…
Particle-induced wear is a critical concern in bulk material handling systems, where abrasive interactions accelerate equipment degradation, increase maintenance needs, and raise operational costs. The Discrete Element Method (DEM) and…
Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…
The structure, thermodynamics and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remains a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate…
The motion of the three-phase contact line between two immiscible fluids and a solid surface arises in a variety of wetting phenomena and technological applications. One challenge in continuum theory is the effective representation of…