Related papers: Deconstructing classical water models at interface…
The hydrodynamic formulation of quantum mechanics is used to elucidate the mechanism for decoherence, the suppression of interference effects in a system evolving from an initial coherent superposition. Analysis of time-dependent trajectory…
Adsorption of small amphiphilic molecules occurs in various biological and technological processes, sometimes desired, the other times unwanted (e.g., contamination). Surface-active molecules preferentially bind to interfaces and affect…
From a scale analysis of hydrodynamic phenomena having a significant action on the drift of an object in coastal ocean waters, we deduce equations modeling the associated hydrodynamic fields over a time period of several weeks. These models…
Why kinetically stable oil droplets in water spontaneously acquire a negative charge remains one of the most vigorously debated questions in interfacial science. Here, we combine neural-network based deep potential molecular dynamics with a…
We investigate the dynamics of the extended simple point charge (SPC/E) model of water in the supercooled region. The dynamics at negative pressures show a minimum in the diffusion constant $D$ when the density is decreased at constant…
Charge correlations in dense ionic fluids give rise to novel effects such as long-range screening and colloidal stabilization which are not predicted by the classic Debye-Huckel theory. We show that a Coulomb or charge-frustrated Ising…
We discuss the simple microscopic derivation of a hydrophobic effect. Our approach is based on the standard functional representation of the partition function of interacting classical particles and subsequent passage to collective…
The free energetics of water density fluctuations near a surface, and the rare low-density fluctuations in particular, serve as reliable indicators of surface hydrophobicity; the easier it is to displace the interfacial waters, the more…
We study the dynamics of water confined between hydrophobic flat surfaces at low temperature. At different pressures, we observe different behaviors that we understand in terms of the hydrogen bonds dynamics. At high pressure, the formation…
Based on our recent study on physical origin of hydrophobic effects, this is applied to investigate the dependence of hydrophobic interactions on the solute size. As two same hydrophobic solutes are dissolved into water, the hydration free…
We present a new method for studying equilibrium properties of interacting fluids in an arbitrary external field. The fluid is composed of monodisperse spherical particles with hard-core repulsion and additional interactions of arbitrary…
We develop a phenomenological vector model of polar liquids capable to describe aqueous interactions of macroscopic bodies. It is shown that a strong, long-range and orientationally dependent interaction between macroscopic objects appears…
The prototypical Hydrogen bond in water dimer and Hydrogen bonds in the protonated water dimer, in other small molecules, in water cyclic clusters, and in ice, covering a wide range of bond strengths, are theoretically investigated by…
Despite great efforts over the past 50 years, the simulation of water still presents significant challenges and open questions. At room temperature and pressure, the collective molecular interactions and dynamics of water molecules may form…
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…
We present a general scheme to approach the space - time evolution of deformations, currents, and the electric field in charge density waves related to appearance of intrinsic topological defects: dislocations, their loops or pairs, and…
This paper is concerned with the derivation and analysis of hydrodynamic models for systems of self-propelled particles subject to alignment interaction and attraction-repulsion. The starting point is the kinetic model considered in earlier…
We present molecular dynamics simulations of the SPC/E model of water to probe the dynamic properties at temperatures from 350 K down to 190 K and pressures from 2.5GPa (25kbar) down to -300MPa (-3kbar). We compare our results with those…
The relativistic hydrodynamic model is applied to describe the expansion of the dense matter formed in relativistic heavy-ion collisions. The hydrodynamic expansion of the fluid, supplemented with the statistical emission of hadrons at…
To enable the study of criticality in multicomponent fluids, the standard spherical model is generalized to describe an $\ns$-species hard core lattice gas. On introducing $\ns$ spherical constraints, the free energy may be expressed…