Related papers: Dynamics in a supercooled molecular liquid: Theory…
We present a detailed analysis of the molecular kinetics of CHCl$_3$ in a range of temperatures covering the solid and liquid phases. Using nuclear quadrupolar resonance we determine the relaxation times for the molecular rotations in solid…
The aim of this paper is to calculate the time dependence of the mean position (and orientation) of a fluid particle when a fluid system at thermodynamic equilibrium is submitted to a mechanical action. The starting point of this novel…
In supercooled liquids, at a temperature between the glass transition temperature Tg and the melting point Tm, thermodynamic properties remain continuous, while dynamic behavior exhibits anomalies. The origin of such thermodynamics-dynamic…
Low Reynolds number direct simulations of large populations of hydrodynamically interacting swimming particles confined between planar walls are performed. The results of simulations are compared with a theory that describes dilute…
Using molecular dynamics simulations, we perform the first direct tests of three proposed models for the pair correlation functions of strongly coupled plasmas with species of unequal temperature. The models are all extensions of the…
We report the results of a computer simulation study of the thermodynamic properties and the thermal conductivity of supercooled water as a function of pressure and temperature using the TIP4P-2005 water model. The thermodynamic properties…
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…
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
We compare predictions from two familiar models of the metastable supercooled liquid respectively constructed with thermodynamic and dynamic approach. In the so called density functional theory (DFT) the free energy $F[\rho]$ of the liquid…
A recent mode coupling theory of higher-order correlation functions is tested on a simple hard-sphere fluid system at intermediate densities. Multi-point and multi-time correlation functions of the densities of conserved variables are…
Describing the interactions of water molecules is one of the most common, yet critical, tasks in molecular dynamics simulations. Because of its unique properties, hundreds of attempts have been made to construct an ideal interaction…
A simplified nonlinear memory function is proposed in the ideal time-convolutionless mode-coupling theory equation to study the dynamics of glass-forming liquids. The numerical solutions are then compared with the simulation results…
We analyze the behavior of supercooled fluids under shear both theoretically and numerically. Theoretically, we generalize the mode-coupling theory of supercooled fluids to systems under stationary shear flow. Our starting point is the set…
We build a predictive theory for the evolution of mixture of helium and supercooled helium at low temperature. The absolute temperature and the volume fraction of helium, which is dominant at temperature larger than the phase change…
We present mode-coupling theory (MCT) results for densely packed hard-sphere fluids confined between two parallel walls and compare them quantitatively to computer simulations. The numerical solution of MCT is calculated for the first time…
We present a hydrodynamic theory describing pair diffusion in systems with periodic boundary conditions, thereby generalizing earlier work on self-diffusion [D\"unweg and Kremer, J. Chem. Phys. 1993, 99, 6983-6997; Yeh and Hummer, J. Phys.…
We report the temperature, pressure and composition dependence of some basic properties of model liquid water-methanol mixtures. For this purpose the isobaric-isothermal molecular dynamics computer simulations are employed. Our principal…
Within mean field Gross-Pitaevskii framework, ultra cold atomic condensates with long range interaction is predicted to have a supersolid like ground state beyond a critical interaction strength. Such mean field supersolid like ground state…
We generalize the mode-coupling theory of supercooled fluids to systems under stationary shear flow. Our starting point is the generalized fluctuating hydrodynamic equations with a convection term. The method is applied to a two dimensional…