Related papers: Connection between water's dynamical and structura…
Dimensions and molecular structure play pivotal roles in the principle of heat conduction. The dimensional characteristics of solution within nanoscale systems depend on the degrees of confinement. However, the influence of such variations…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
We review the effect of water anomalies on the properties of low temperature water. When supercooled, liquids dynamical properties change drastically. Supercooled liquids undergo an at least exponential decrease of their diffusion…
Thermophoresis is the process of particles moving along a temperature gradient in thermodynamic systems. Even though it has been studied for over 150 years, there is neither a complete theoretical description of thermophoresis in liquids…
We investigate the origin of the breakdown of the Stokes-Einstein relation (SER) between diffusivity and viscosity in undercooled melts. A binary Lennard-Jones system, as a model for a metallic melt, is studied by molecular dynamics. A weak…
We report the results of a computer simulation study of the thermodynamic properties and the thermal conductivity of supercooled water as a function of pressure and temperature using the TIP4P-2005 water model. The thermodynamic properties…
Microscopic understanding of liquid properties is essential for advancing a wide range of applications from energy applications such as nuclear reactors and batteries to biomedical applications including drug delivery and microfluidics.…
In this work, we have estimated self diffusion coefficients along with the binary diffusion coefficients of mixtures of alkane (methane, ethane, propane and n-butane) in SPC/E water(H$_2$O). Molecular dynamics study of a binary mixture of…
Hydrodynamics provides a concise but powerful description of long-time and long-distance physics of correlated systems out of thermodynamic equilibrium. Here we construct hydrodynamic equations for nonrelativistic particles with a…
It is well-recognized that granular media under rapid flow conditions can be modeled as a gas of hard spheres with inelastic collisions. At moderate densities, a fundamental basis for the determination of the granular hydrodynamics is…
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…
Here we propose a kinetic framework for interpreting the Stokes-Einstein (SE) relation breakdown in supercooled liquids by introducing an effective collision diameter, $d_{\mathrm{eff}}$, derived from transport data. Numerical simulation of…
We investigate the spatially heterogeneous dynamics in the SPC/E model of water by using molecular dynamics simulations. We relate the average mass $n^*$ of mobile particle clusters to the diffusion constant and the configurational entropy.…
In a recent study by some of us, we have proposed a new measure of the structure of a liquid, the softness of the mean-field caging potential, and shown that it can describe the temperature dependence of the dynamics. In this work, we put…
A series of 20 ps ab initio molecular dynamic simulations of water at ambient density and temperatures ranging from 300 to 450K are presented. Both Car-Parrinello (CP) and Born-Oppenheimer (BO) molecular dynamics techniques are compared for…
Water, a subject of human fascination for millennia, is likely the most studied substance on Earth, with an entire scientific field -- hydrodynamics -- dedicated to understanding water in motion. However, when water flows through…
Ion transport underlies the operation of biological ion channels and governs the performance of electrochemical energy-storage devices. A long-standing anomaly is that smaller alkali metal ions, such as Li$^+$, migrate more slowly in water…
We study the Stokes-Einstein (SE) and the Stokes-Einstein-Debye (SED) relations using molecular dynamics simulations of the extended simple point charge model of water. We find that both the SE and SED relations break down at low…
The microscopic description of the local structure of water remains an open challenge. Here, we adopt an agnostic approach to understanding water's hydrogen bond network using data harvested from molecular dynamics simulations of an…
We numerically investigate the dynamics and linear rheology of disordered systems made of patchy particles, focussing on the role of valence, temperature and bonding mechanism. We demonstrate that the dynamics is enslaved to bonding, giving…