Related papers: Nonergodicity parameters for a molecular liquid: A…
The recently proposed non-additive stochastic model (NSM) offers a coherent physical interpretation for diffusive phenomena in glass-forming systems. This model presents non-exponential relationships between viscosity, activation energy,…
We write equations of motion for density variables that are equivalent to Newtons equations. We then propose a set of trial equations parameterised by two unknown functions to describe the exact equations. These are chosen to best fit the…
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 have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
The origin of the dramatic changes in the behavior of liquids as they approach their vitreous state - increases of many orders of magnitude in transport properties and dynamic time scales - is a major unsolved problem in condensed matter.…
Mode-coupling theory for uniformly sheared underdamped systems with an isothermal condition is presented. As a result of the isothermal condition, it is shown that the shear stress exhibits significant relaxation at the alpha-relaxation…
We discuss the topical and fundamental problem of strong-coupling between a quantum dot an the single mode of a microcavity. We report seminal quantitative descriptions of experimental data, both in the linear and in the nonlinear regimes,…
Building on recent simulation work, it is demonstrated using molecular-dynamics (MD) simulations of two-component fluid mixtures that the chemical contribution to the Soret effect in two-component non-ideal fluid mixtures arises due to…
The uncertainty principle is one of the comprehensive and fundamental concept in quantum theory. This principle states that it is not possible to simultaneously measure two incompatible observatories with high accuracy. Uncertainty…
In simulations of a water-like model (ST2) that exhibits a liquid-liquid phase transition, we test for the occurrence of a thermodynamic region in which the liquid can be modelled as a two-component mixture. We assign each molecule to one…
The dynamics of Lennard-Jones fluid is studied through extended mode coupling theory (MCT) with the inclusion of the slow mode of defect density. Inclusion of defect density facilitates the liquid like state for temperatures much lower than…
Quantum simulations with ultra-cold atoms in optical lattices open up an exciting path towards understanding strongly interacting quantum systems. Atom gas microscopes are crucial for this as they offer single-site density resolution,…
The confinement of an ionic liquid between charged solid surfaces is treated using an exactly solvable 1D Coulomb gas model. The theory highlights the importance of two dimensionless parameters: the fugacity of the ionic liquid, and the…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
The length-scale dependence of the dynamic entropy is studied in a molecular dynamics simulation of a binary Lennard-Jones liquid above the mode-coupling critical temperature $T_c$. A number of methods exist for estimating the entropy of…
The average kinetic energy is widely used to characterize temperature in molecular dynamics (MD) simulation. In this letter, the applicability of three types of average kinetic energy as measures of temperature is investigated, i.e., the…
We have studied the relation between the structural relaxation and the frequency dependent thermal response or the specific heat, $c_p(\omega)$, in a supercooled liquid. The Mode Coupling Theory (MCT) results are used to obtain…
The effects of size and charge asymmetry on the gas-liquid critical parameters of a primitive model (PM) of ionic fluids are studied within the framework of the statistical field theory based on the collective variables method. Recently,…
We propose a new method to measure time-dependent linear susceptibilities in molecular simulations, which does not require the use of nonequilibrium simulations, subtraction techniques, or fluctuation-dissipation theorems. The main idea is…