Related papers: Connection between water's dynamical and structura…
We have investigated temperature trends of the microscopic structure of the SPC/E and TIP4P-Ew water models in terms of the pair distribution functions, coordination numbers, the average number of hydrogen bonds, the distribution of bonding…
Data-driven approaches to inferring the local structures responsible for plasticity in amorphous materials have made substantial contributions to our understanding of the failure, flow, and rearrangement dynamics of supercooled fluids. Some…
The evaluation of hydrodynamic transport coefficients in relativistic field theory, and the emergence of an effective kinetic theory description, is examined. Even in a weakly-coupled scalar field theory, interesting subtleties arise at…
Predicting the asymmetric structure and dynamics of solvated hydroxide and hydronium in water has been a challenging task from ab initio molecular dynamics (AIMD). The difficulty mainly comes from a lack of accurate and efficient…
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…
An analysis of the values and signs of the activation energies of temperature dependences (TDs) of the self-diffusion coefficient (D) and dynamic viscosity ({\eta}) in the range from 0 {\deg}C to 100 {\deg}C confirmed that the molecular…
Hydrodynamic interactions are important for diverse fluids especially those with low Reynold's number such as microbial and particle-laden suspensions, and proteins diffusing in membranes. Unfortunately, while far-field (asymptotic)…
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…
The Stokes-Einstein-Sutherland (SES) equation is at the foundation of statistical physics, relating a particle's diffusion coefficient and size with the fluid viscosity, temperature and the boundary condition for the particle-solvent…
A possible role of quantum effects, such as tunneling and zero-point energy, in the structural dynamics of supercooled liquids is studied by dielectric spectroscopy. Presented results demonstrate that the liquids, bulk 3-methylpentane 3MP…
The transport property of cold and dense nucleon matter is important for nuclear physics but is relatively less studied than that at finite temperatures. In this paper, we present a primary study of bulk and shear viscosities in the limit…
We report measurements of the shear viscosity $\eta$ in water up to $150\,\mathrm{MPa}$ and down to $229.5\,\mathrm{K}$. This corresponds to more than $30\,\mathrm{K}$ supercooling below the melting line. The temperature dependence is…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
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…
Transport properties play a crucial role in defining materials as insulators, metals, or superconductors. A fundamental parameter in this regard is the Drude weight, which quantify the ballistic transport of charge carriers. In this work,…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
We study the evolution of dynamic fluctuations averaged over different space lengths and time scales to characterize spatially and temporally heterogeneous behavior of TIP4P/2005 water in liquid and supercooled states. Analysing a million…
The hydrodynamics of granular gases of viscoelastic particles, whose collision is described by an impact-velocity dependent coefficient of restitution, is developed using a modified Chapman-Enskog approach. We derive the hydrodynamic…
First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…
Water displays breakdown of the Stokes-Einstein relation at low temperatures. We hypothesize that the breakdown is a result of the structural changes and a sharp rise in dynamic heterogeneities that occurs low T upon crossing the Widom…