Related papers: Local Structure Analysis in $Ab$ $Initio$ Liquid W…
Combining the principal component analysis (PCA) of X-ray spectrum with MD simulations, we experimentally reveal the existence of three basic components in water. These components exhibit distinct structures, densities, and temperature…
The expression of the free energy of a liquid in terms of an explicit decomposition of the particle configurations into local coordination clusters is examined. We argue that the major contribution to the entropy associated with structural…
The mechanism of diffusion in supercooled liquids is investigated from the potential energy landscape point of view, with emphasis on the crossover from high- to low-T dynamics. Molecular dynamics simulations with a time dependent mapping…
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…
We explore the phase diagram of TIP4P-Ew [J. Chem. Phys. {\bf 120}, 9665 (2004)] liquid model water from the boiling-point down to $150 {K}$ at densities ranging from $0.950 {g} {cm}^{-3}$ to $1.355 {g} {cm}^{-3}$. In addition to the…
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…
In this work, we report the results of a series of density functional theory (DFT) based ab initio molecular dynamics (AIMD) simulations of ambient liquid water using a hierarchy of exchange-correlation (XC) functionals to investigate the…
We report the structure of transient fluctuations in the liquid phase of a two-dimensional system that exhibits several ordered phases with different symmetries. The density-temperature phase diagram of the system studied, composed of…
Molecular dynamics simulations of the liquid-vapour interfaces in simple sp-bonded liquid metals have been performed using first principles methods. Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at thermodynamic…
Pair distributions of fluids confined between two surfaces at close distance are of fundamental importance for a variety of physical, chemical, and biological phenomena, such as interactions between macromolecules in solution, surface…
We study the boundary of the liquid region $\mathcal{L}$ in large random lozenge tiling models defined by uniform random interlacing particle systems with general initial configuration, which lies on the line $(x,1)$, $x\in\mathbb{R}\equiv…
We present in this paper a computational approach based on molecular dynamics simulations and graph theory to characterize the structure of liquid water considering not only the local structural arrangement within the first (or second)…
The isothermal compressibility (i.e., the asymptotic number variance) of equilibrium liquid water as a function of temperature is minimal near ambient conditions. This anomalous non-monotonic temperature dependence is due to a balance…
The floating structure problem describes the interaction between surface water waves and a floating body, generally a boat or a wave energy converter. As shown by Lannes in [18] the equations for the fluid motion can be reduced to a set of…
In order to provide a formally correct thermodynamical description of inhomogeneous fluids valid on all length scales down to the classical limit we postulate that all extensive quantities have locally extensive analogues. We derive local…
A microscopic model able to describe simultaneously the dynamic viscosity and the self-diffusion coefficient of fluids is presented. This model is shown to emerge from the introduction of fractional calculus in a usual model of condensed…
Diverse implicit structures of fluids are discovered lately, providing opportunities to study the physics of fluids applying network analysis. Although considerable works devote to identifying informative network structures of fluids, we…
The structural description for the intriguing link between the fast vibrational dynamics and slow diffusive dynamics in glass-forming systems is one of the most challenging issues in physical science. Here, in a model of metallic…
We develop a theory of the local density of states (LDOS) of disordered superconductors, employing the non-linear sigma-model formalism and the renormalization-group framework. The theory takes into account the interplay of disorder and…
Over the last decade, an increasing body of evidence has emerged, supporting the existence of a metastable liquid-liquid critical point in supercooled water, whereby two distinct liquid phases of different densities coexist. Analysing long…