Related papers: Molecular Correlations in a Supercooled Liquid
Two-nucleon momentum correlation functions are investigated for different single thermal sources at given initial temperature $(T)$ and density $(\rho)$. To this end, the space-time evolutions of various single excited nuclei at $T$ $= 1 -…
Results are presented for a two-point correlation function of a spin-chain after a quantum quench for an intermediate time regime where inelastic effects are weak. A Callan-Symanzik like equation for the correlation function is explicitly…
A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…
Within the framework of V-T theory of monatomic liquid dynamics, an exact equation is derived for a general equilibrium time correlation function. The purely vibrational contribution to such a function expresses the system's motion in one…
Compressing or cooling a fluid typically enhances its static interparticle correlations. However, there are notable exceptions. Isothermal compression can reduce the translational order of fluids that exhibit anomalous waterlike trends in…
Frequency-dependence of specific heat in supercooled hard sphere liquid is computed using quantum mode-coupling theory (QMCT). Mode-coupling equations are solved using recently proposed perturbative method that allows to study relaxation in…
We study compressible fluid flow in narrow two-dimensional channels using a novel molecular dynamics simulation method. In the simulation area, an upstream source is maintained at constant density and temperature while a downstream…
Molecular dynamics (MD) simulations are increasingly being combined with machine learning (ML) to predict material properties. The molecular configurations obtained from MD are represented by multiple features, such as thermodynamic…
A theory accounting for the dynamical aspects of the superfluid response of one dimensional (1D) quantum fluids is reported. In long 1D systems the onset of superfluidity is related to the dynamical suppression of quantum phase slips at low…
We report on the progress of our study on the color-electric correlation functions under gradient flow on the lattice. This calculation is the first step of our long-term project to estimate a series of important transport coefficients, of…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
The molecular dynamics (MD) simulation study of solvation structure and free energetics in 1-ethyl-3-methylimidazolium chloride and 1-ethyl-3-methylimidazolium hexafluorophosphate using a probe solute in the preceding article [Y. Shim, M.…
Using molecular dynamics simulations we investigate the relaxation dynamics of a supercooled liquid close to a rough as well as close to a smooth wall. For the former situation the relaxation times increase strongly with decreasing distance…
We present an extensive analysis of the relaxation dynamics of entangled linear polymer melts via long-time molecular dynamics simulations of a generic bead-spring model. We study the mean-squared displacements, the autocorrelation function…
The density correlation function F(q,t) of the two similar substituted aromatic liquids, Toluene and m-Toluidine, is studied by coherent neutron spin-echo and time-of-flight scattering for wave vectors q around the maximum q_max of the…
We describe some general results that constrain the dynamical fluctuations that can occur in non-equilibrium steady states, with a focus on molecular dynamics. That is, we consider Hamiltonian systems, coupled to external heat baths, and…
In this paper, we discuss theoretically the behavior of the four point nonlinear susceptibility and its associated correlation length for supercooled liquids close to the Mode Coupling instability temperature $T_c$. We work in the…
The dynamical properties of liquid lithium at several thermodynamic states near the triple point have been studied within the framework of the mode-coupling theory. We present a self-consistent scheme which, starting from the knowledge of…
The availability of property data is one of the major bottlenecks in the development of chemical processes, often requiring time-consuming and expensive experiments or limiting the design space to a small number of known molecules. This…
We analyze static point-to-set correlations in glass-forming liquids. The generic idea is to freeze the position of a set of particles in an equilibrium configuration and to perform sampling in the presence of this additional constraint.…