Related papers: Synchronized molecular-dynamics simulation for the…
Thermally conductive polymers are of fundamental interest and can also be exploited in thermal management applications. Recent studies have shown stretched polymers can achieve high thermal conductivity. However, the transport mechanisms of…
The effect of shear flows on the thermal conductivity of polymer melts is investigated using a reversed nonequilibrium molecular dynamics (RNEMD) method. We extended the original RNEMD method to simultaneously produce spatial gradients of…
In this article we consider two different heat conducting fluids each modelled by the incompressible Navier-Stokes-Fourier system separated by a non-linear elastic Koiter shell. The motion of the shell changes the domain of definition of…
Viscoelastic surface rheology plays an important role in multiphase systems. A typical example is the actin cortex which surrounds most animal cells. It shows elastic properties for short time scales and behaves viscous for longer time…
We perform a systematic application of the hybrid particle-field molecular dynamics technique [Milano et al, J. Chem. Phys. 2009, 130, 214106] to study interfacial properties and potential of mean force (PMF) for separating nanoparticles…
Nanoscale polymeric thin films are widely used in diverse applications such as energy devices, flexible electronics and biosensors, where a satisfactory mechanical performance is of vital importance to realize their full functionality. It…
We have developed a simulation technique of multiscale Lagrangian fluid dynamics to tackle hierarchical problems relating to historical dependency of polymeric fluid. We investigate flow dynamics of dilute polymeric fluid by using the…
Results of recent large-scale molecular dynamics simulations of dislocation-mediated solid plasticity are campared with predictions of the statistical thermodynamic theory of these phenomena. These computational and theoretical analyses are…
Experimental studies of the glassy slowdown in molecular liquids indicate that the high-temperature activation energy $E_{\infty}$ of glass-forming liquids is directly related to their glass transition temperature $T_{\text{g}}$. To further…
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,…
The thermal expansion of a fluid combined with a temperature-dependent viscosity introduces nonlinearities in the Navier-Stokes equations unrelated to the convective momentum current. The couplings generate the possibility for net fluid…
Multiphase flows frequently occur in many important engineering and scientific applications, but modeling of such flows is a rather challenging task due to complex interfacial dynamics between different phases, let alone if the flow is…
We report a numerical investigation on the heat transfer through one dimensional arrays of metallic nanoparticles closely spaced in a host material. Our simulations show that the multipolar interactions play a crucial role in the heat…
Micro/nano porous polymeric material is considered a unique industrial material due to its extremely low thermal conductivity, low density, and high surface area. Therefore, it is necessary to establish an accurate thermal conductivity…
The influence of thermal processing on the potential energy, atomic structure, and mechanical properties of metallic glasses is examined using molecular dynamics simulations. We study the three-dimensional binary mixture, which was first…
Most hydrodynamical simulations of galaxy cluster formation carried out to date have tried to model the cosmic gas as an ideal, inviscid fluid, where only a small amount of (unwanted) numerical viscosity is present, arising from practical…
Recent dynamic compression experiments [M. D. Knudson et al., Science 348, 1455 (2015); P. M. Celliers et al., Science 361, 677 (2018)] have observed the insulator-metal transition in dense liquid deuterium, but with an approximately 95 GPa…
Dynamics of a single vesicle under shear flow between two parallel plates is studied using two-dimensional lattice-Boltzmann simulations. We first present how we adapted the lattice-Boltzmann method to simulate vesicle dynamics, using an…
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 consider the statics and dynamics of a flexible polymer confined between parallel plates both in the presence and absence of hydrodynamic interactions. The hydrodynamic interactions are described at the level of the fluctuating,…