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When continuous rotational invariance of a two-dimensional fluid is broken to the discrete, dihedral subgroup $D_6$ - the point group of an equilateral triangle - the resulting anisotropic hydrodynamics breaks both spatial-inversion and…
We have developed a multiple image method to compute the interparticle force for a polydisperse electrorheological (ER) fluid. We apply the formalism to a pair of dielectric spheres of different dielectric constants and calculate the force…
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…
First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe properties of water…
A novel liquid-liquid phase transition has been proposed and investigated in a wide variety of pure substances recently, including water, silica and silicon. From computer simulations using the Stillinger-Weber classical empirical…
We develop and verify a phase-sensitive second harmonic generation spectroscopic scheme that allows for direct determination of the absolute surface charge density and surface potential of a water interface without need of prior interfacial…
We use a one-dimensional (1d) core-softened potential to develop a physical picture for some of the anomalies present in liquid water. The core-softened potential mimics the effect of hydrogen bonding. The interest in the 1d system stems…
The dielectric permittivity of liquid water is a fundamental property that underlies its distinctive behaviors in numerious physical, biological, and chemical processes. Within a machine learning framework, we present a unified approach to…
We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The…
A potential function is presented for describing a system of flexible H$_2$O molecules based on the single center multipole expansion (SCME) of the electrostatic interaction. The model, referred to as SCME/f, includes the variation of the…
At model water--vapor and water--solid interfaces, molecular ordering leads to charge oscillations and, thereby, to a spatially varying electrostatic potential. Atomistic simulations indicate that such ordering leads to an electric…
The nonlocal dielectric properties of liquid water are studied in the context of {\it ab initio} molecular dynamics simulations based on density functional theory. We calculate the dielectric response from the charge structure factor of the…
A revised phase diagram for water shows three distinct fluid phases. There is no continuity of liquid and gas and no critical point on Gibbs density surface. A liquid state, water, spans all temperatures. A thermodynamic rigidity function,…
We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal…
Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD)…
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…
Capillary waves occurring at the liquid-vapor interface of water are studied using molecular dynamics simulations. In addition, the surface tension, determined thermodynamically from the difference in the normal and tangential pressure at…
Solid-state electronics have revolutionized modern society due to their exceptional computational capabilities. However, the power consumption of chips rises dramatically with increasing integration levels as post-treatment of individual…
Using molecular dynamics simulations we study the dynamics of a water-like TIP5P model of water in hydrophilic and hydrophobic confinement. We find that in case of extreme nanocofinement such that there is only one molecular layer of water…
Broad-band dielectric spectroscopy, heat capacity measurements and molecular dynamic simulations are applied to study excitations of interacting electric dipoles spatially arranged in a network with an inter-dipole distance of 5-10 A. The…