Related papers: Three-dimensional "Mercedes-Benz" model for water
In temperature range from 0 C to 100 C, abnormality of ambient water properties, at normal pressure, are mainly defined by the physic of hydrogen bonds in supramolecular structures (SMS). Application of Arrhenius approximations and…
In the supercooled regime at elevated pressure two forms of liquid water, high-density (HDL) and low-density (LDL), have been proposed to be separated by a coexistence line ending at a critical point, but a connection to ambient conditions…
We consider thermodynamics of the van der Waals fluid of quantum systems. We derive general relations of thermodynamic functions and parameters of any ideal gas and the corresponding van der Waals fluid. This provides unambiguous…
We propose a generalization of equations of quantum mechanics in the hydrodynamic form by introducing the terms taking into account the diffusion velocity at zero and finite temperatures and the density energy of diffusion pressure of the…
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…
This paper combines the particle-swap Monte Carlo algorithm with long GPU molecular dynamics simulations to analyze the dynamics of a ternary Lennard-Jones glass-forming liquid in the extremely viscous regime. The focus is on the inherent…
The so-called thermodynamic anomalies of water form an integral part of the peculiar behaviour of this both important and ubiquitous molecule. In this paper our aim is to establish whether the recently proposed TIP4P/2005 model is capable…
In the paper the behavior of density (or specific volume), the heat of evaporation and entropy per molecule for normal and heavy water on their coexistence curves is discussed. The special attention is paid on the physical nature of the…
It is demonstrated that a standard coupled-mode theory can successfully describe weakly-nonlinear gravity water waves in Bragg resonance with a periodic one-dimensional topography. Analytical solutions for gap solitons provided by this…
Water modeling is a challenging problem. Its anomalies are difficult to reproduce, promoting the proliferation of a large number of computational models, among which researchers select the most appropriate for the property they study. In…
Many features of granular media can be modeled by a fluid of hard spheres with inelastic collisions. Under rapid flow conditions, the macroscopic behavior of grains can be described through hydrodynamic equations accounting for dissipation…
A molecular theory of the glass transition of network forming liquids is developed using a combination of self-consistent phonon and liquid state approaches. Both the dynamical transition and the entropy crisis characteristic of random…
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 present an extension of our recently introduced molecular density functional theory of water [G. Jeanmairet et al., J. Phys. Chem. Lett. 4, 619, 2013] to the solvation of hydrophobic solutes of various sizes, going from angstroms to…
Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50…
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
We present a new set of three-body interaction models based on the Bruch-McGee (BM) potential that are suitable for the study of the energy, structural and elastic properties of solid 4He at high pressure. Our ab initio three-body…
The interplay of slow dynamics and thermodynamic features of dense liquids is studied by examinining how the glass transition changes depending on the presence or absence of Lennard-Jones-like attractions. Quite different thermodynamic…
In this work, the molar volume thermal expansion coefficient of 59 room temperature ionic liquids is compared with their van der Waals volume Vw. Regular correlation can be discerned between the two quantities. An average free volume model,…
A new derivation of the Bernoulli equation for water waves in three-dimensional rotating and translating coordinate systems is given. An alternative view on the Bateman-Luke variational principle is presented. The variational principle…