Related papers: Connection between water's dynamical and structura…
It is by now well known that the relativistic heavy-ion collisions at RHIC, BNL have produced a strongly interacting fluid with remarkable properties, among them the lowest ever observed ratio of the coefficient of shear viscosity to…
The authors present a study of the non equilibrium statistical properties of a one dimensional hard-rod fluid dissipating energy via inelastic collisions and subject to the action of a Gaussian heat bath, simulating an external driving…
We investigate the nature of density-density correlations in a 1D gas of hard-core particles initially prepared at equilibrium (either at zero or finite temperature) on a semi-infinite line and subsequently let to expand into the other…
Water is vital for life, and without it biomolecules and cells cannot maintain their structures and functions. The remarkable properties of water originate from its ability to form hydrogen-bonding networks and dynamics, which the…
A microscopic model able to describe simultaneously the dynamic viscosity and the self-diffusion coefficient of fluids is presented. This model is shown to emerge from the introduction of fractional calculus in a usual model of condensed…
The self-diffusion constant D is expressed in terms of transitions among the local minima of the potential (inherent structure, IS) and their correlations. The formulae are evaluated and tested against simulation in the supercooled,…
Molecular diffusion measurements are widely used to probe microstructure in materials and living organisms noninvasively. The precise relation of diffusion metrics to microstructure remains a major challenge: In complex samples, it is often…
Performing molecular dynamics simulations, we investigate the enormous slowdowns of water dynamics when approaching a glass transition or a solid interface. We show that both effects can be described on common grounds within a theoretical…
Molecular dynamics simulations have revealed a dramatic increase, with increasing temperature, of the amplitude of electrostatic fluctuations caused by water at the active site of metalloprotein plastocyanin. The increased breadth of…
A unified view on macroscopic thermodynamics and quantum transport is presented. Thermodynamic processes with an exchange of energy between two systems necessarily involve the flow of other balanceable quantities. These flows are first…
We present an easy-to-use analytic toolbox for the calculation of short-time transport properties of concentrated suspensions of spherical colloidal particles with internal hydrodynamic structure, and direct interactions described by a…
We present mode-coupling equations for the description of the slow dynamics observed in supercooled molecular liquids close to the glass transition. The mode-coupling theory (MCT) originally formulated to study the slow relaxation in simple…
Confinement can modify the dynamics, the thermodynamics and the structural properties of liquid water, the prototypical anomalous liquid. By considering a general anomalous liquid, suitable for globular proteins, colloids or liquid metals,…
Kinetically constrained models (KCMs) have gained much interest as models that assign the origins of interesting dynamic properties of supercooled liquids to dynamical facilitation mechanisms that have been revealed in many expreiments and…
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane…
Water is essential for the activity of proteins. However, the effect of the properties of water on the behavior of proteins is only partially understood. Recently, several experiments have investigated the relation between the dynamics of…
Using quantum equations of motion for interacting bosons, stochastic molecular dynamics simulations with quantized momenta are performed for Lennard-Jones helium-4. The viscosity of the quantum liquid is significantly less than that of the…
Ultracold atoms confined by engineered magnetic or optical potentials are ideal systems for studying phenomena otherwise difficult to realize or probe in the solid state because their atomic interaction strength, number of species, density,…
We investigate energy transport in several two-level atom or spin-1/2 models by a direct coupling to heat baths of different temperatures. The analysis is carried out on the basis of a recently derived quantum master equation which…
The effect of the Berendsen thermostat on the dynamical properties of bulk SPC/E water is tested by generating power spectra associated with fluctuations in various observables. The Berendsen thermostat is found to be very effective in…