Related papers: Isomorph Invariant Dynamic Mechanical Analysis: A …
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…
The Soret effect is the tendency of fluid mixtures to exhibit concentration gradients in the presence of a temperature gradient. Using molecular-dynamics simulation of two-component Lennard-Jones liquids, it is demonstrated that…
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 inhomogeneous cooling state describing the hydrodynamic behavior of a freely evolving granular gas strongly confined between two parallel plates is studied, using a Boltzmann kinetic equation derived recently. By extending the idea of…
This investigation extends earlier studies of a shear-transformation-zone (STZ) theory of plastic deformation in amorphous solids. My main purpose here is to explore the possibility that the configurational degrees of freedom of such…
Developing microscopic understanding of the thermal properties of liquids is challenging due to their strong dynamic disorder, which prevents characterization of the atomic degrees of freedom. There have been significant research interests…
Simulated annealing is an effective and general means of optimization. It is in fact inspired by metallurgy, where the temperature of a material determines its behavior in thermodynamics. Likewise, in simulated annealing, the actions that…
Athermal plastic flows were simulated for the Kob-Andersen binary Lennard-Jones system and its repulsive version in which the sign of the attractive terms is changed to a plus. Properties evaluated from simulations at different densities…
We consider a binary Lennard-Jones glassformer whose super-Arrhenius dynamics are correlated with the formation of icosahedral structures. Upon cooling these icosahedra organize into mesoclusters. We recast this glassformer as an effective…
One important development in interaction potential models, or atomistic force fields, for molecular simulation is the inclusion of explicit polarisation, which represents the induction effects of charged or polar molecules on polarisable…
We find that the density dependence of the glass transition temperature of Lennard-Jones (LJ) and Weeks-Chandler-Andersen (WCA) systems can be predicted from properties of the zero-temperature ($T=0$) glasses. Below a crossover density…
Glasses display a wide array of nonlinear acoustic phenomena at temperatures $T\lesssim 1$ K. This behavior has traditionally been explained by an ensemble of weakly-coupled, two-level tunneling states, a theory that is also used to…
Isomorphs are curves in the phase diagram along which a number of static and dynamic quantities are invariant in reduced units. A liquid has good isomorphs if and only if it is strongly correlating, i.e., the equilibrium virial/potential…
In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density…
We propose a novel computational strategy to study the glass transition of molecular fluids. Our approach combines the construction of simple yet realistic models with the development of Monte Carlo algorithms to accelerate equilibration…
This paper focuses on the modal analysis of laminated glass beams. In these multilayer elements, the stiff glass plates are connected by compliant interlayers with frequency/temperature-dependent behavior. The aim of our study is (i) to…
The thermodynamics of a disordered planar vortex array is studied numerically using a new polynomial algorithm which circumvents slow glassy dynamics. Close to the glass transition, the anomalous vortex displacement is found to agree well…
An isolated mixture of smooth, inelastic hard spheres supports a homogeneous cooling state with different kinetic temperatures for each species. This phenomenon is explored here by molecular dynamics simulation of a two component fluid,…
We develop further the study of a system in contact with a multibath having different temperatures at widely separated timescales. We consider those systems that do not thermalize in finite times when in contact with an ordinary bath but…
We investigate the calorimetric liquid-glass transition by performing simulations of a binary Lennard-Jones mixture in one through four dimensions. Starting at a high temperature, the systems are cooled to T=0 and heated back to the ergodic…