Related papers: Molecular Dynamics Simulations of Temperature Equi…
In this work, we benchmark the well-controlled and numerically accurate exponential thermal tensor renormalization group (XTRG) in the simulation of interacting spin models in two dimensions. Finite temperature introduces a thermal…
We combine the swap Monte Carlo algorithm to long multi-CPU molecular dynamics simulations to analyse the equilibrium relaxation dynamics of model supercooled liquids over a time window covering ten orders of magnitude for temperatures down…
We report the melting temperature of free-standing silicene by carrying out molecular dynamics (MD) simulation experiments using optimzed Stillinger-Weber (SW) potential by Zhang {\it et al.}. The melting scenario of a free-standing…
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…
A roughly constant temperature over a wide range of densities is maintained in molecular clouds through radiative heating and cooling. An isothermal equation of state is therefore frequently employed in molecular cloud simulations. However,…
A thermostat of the Nose-Hoover type, based on relative velocities and a local definition of the temperature, is presented. The thermostat is momentum-conserving and Galilean-invariant, which should make it suitable for use in Dissipative…
The Sllod equations of motion enable modeling of homogeneous flow at the atomic scale, and are commonly used to predict fluid properties such as viscosity. However, few publicly available codes support such simulations, and those that do…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
Low temperature dynamics of the S=1/2 Heisenberg chain is studied via a simple ansatz generalizing the conformal mapping and analytic continuation procedures to correlation functions with multiplicative logarithmic factors. Closed form…
Generation of equilibrium configurations is the major obstacle for numerical investigation of the slow dynamics in supercooled liquid states. The parallel tempering (PT) technique, originally proposed for the numerical equilibration of…
The internal energy of high-density hydrogen plasmas in the temperature range $T = 10,000 ... 50,000 K$ is calculated by two different analytical approximation schemes (method of effective ion-ion interaction potential - EIIP and Pad\'e…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
Glass transition temperature ($T_{\text{g}}$) plays an important role in controlling the mechanical and thermal properties of a polymer. Polyimides are an important category of polymers with wide applications because of their superior heat…
We implement a standard Monte Carlo algorithm to study the slow, equilibrium dynamics of a silica melt in a wide temperature regime, from 6100 K down to 2750 K. We find that the average dynamical behaviour of the system is in quantitative…
Molecular dynamics simulations were carried out to test the thermodynamic theory of weakly excited, two-dimensional granular systems [Hayakawa and Hong, Phys. Rev. Lett. 78, 2764 (1997)], where granular materials are viewed as a collection…
We perform molecular dynamics simulations of repulsive athermal systems sheared at fixed normal load to study the effective temperature $T_L$ defined from time-dependent fluctuation-dissipation relations for density. We show that these…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
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,…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…