Related papers: Molecular Correlations in a Supercooled Liquid
We develop an approach to liquid thermodynamics based on collective modes. We perform extensive molecular dynamics simulations of noble, molecular and metallic liquids and provide the direct evidence that liquid energy and specific heat are…
The rotational dynamics of a supercooled molecular liquid is investigated by a molecular-dynamics numerical study. We detect rotational jumps with a waiting-time distribution which is well fitted by a truncated power law. At lower…
We perform molecular-dynamics simulations of a molecular system in supercooled states for different values of inertia parameters to provide evidence that the long-time dynamics depends only on the equilibrium structure. This observation is…
We have performed a molecular dynamics computer simulation of a supercooled binary Lennard-Jones system in order to compare the dynamical behavior of this system with the predictions of the idealized version of mode-coupling theory (MCT).…
We discuss the general link between mode-coupling like equations (which serve as the basis of some recent theories of supercooled liquids) and the dynamical equations governing mean-field spin-glass models, or the dynamics of a particle in…
Molecular dynamics in pure water and aqueous salt solutions remain incompletely understood, partly due to the apparent contradictions between results from different spectroscopic techniques. In this work, we demonstrate, by detailed…
In this work we numerically investigate a new method for the characterization of growing length scales associated with spatially heterogeneous dynamics of glass-forming liquids. This approach, motivated by the formulation of the…
We introduce a new measure of the structure of a liquid which is the softness of the mean-field potential developed by us earlier. We find that this softness is sensitive to small changes in the structure. We then study its correlation with…
A combination of molecular-dynamics (MD) computer simulation and mode-coupling theory (MCT) is used to elucidate the structure-dynamics relation in sodium-silicate melts (NSx) of varying sodium concentration. Using only the partial static…
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…
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…
We study autocorrelation functions of energy, heat and entropy densities obtained by molecular dynamics simulations of supercritical Ar and compare them with the predictions of the hydrodynamic theory. It is shown that the predicted by the…
We perform lengthy molecular dynamics simulations of the SPC/E model of water to investigate the dynamics under pressure at many temperatures and compare with experimental measurements. We calculate the isochrones of the diffusion constant…
Nearly-logarithmic decay of correlations, which was observed for several supercooled liquids in optical-Kerr-effect experiments [G. Hinze et al. Phys. Rev. Lett. 84, 2437(2000), H. Cang et al. Phys. Rev. Lett. 90, 197401 (2003)], is…
The dynamic and static properties of a supercooled (non-entangled) polymer melt are investigated via molecular dynamics (MD) simulations. The system is confined between two completely smooth and purely repulsive walls. The wall-to-wall…
Molecular dynamics simulations are performed for a supercooled simple liquid with changing the system size from N=108 to $10^4$ to examine possible finite-size effects. Although almost no systematic deviation is detected in the static pair…
Recent computational studies have reported evidence of a metastable liquid-liquid phase transition (LLPT) in molecular models of water under deeply supercooled conditions. A competing hypothesis suggests, however, that non-equilibrium…
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…
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.…
We study hydrogen-bond dynamics in liquid water at low temperatures using molecular dynamics simulations. We find that bond lifetime (``fast dynamics'') has Arrhenius temperature dependence. We also calculate the bond correlation function…