Related papers: A Polarizable Water Potential Derived from a Model…
A new framework (ADHYDRO) is presented that has been designed for description of highly-anisotropic systems produced at the very early stages of relativistic heavy-ion collisions. The structure of ADHYDRO is very much similar to…
Warm Dense Matter lies at the frontier between condensed matter and plasma, and plays a central role in various fields ranging from planetary science to inertial confinement fusion. Improving our understanding of this regime requires…
We have studied the composition dependence of density of liquid water-DMSO mixtures at different temperatures by using the isobaric-isothermal (NPT) molecular dynamics computer simulations. The non-polarizable semi-flexible, P1 and P2…
The application of molecular dynamics (MD) simulations to the interpretation of Raman scattering spectra is hindered by inability of atomistic simulations to account for the dynamic evolution of electronic polarizability, requiring the use…
We develop a hydrodynamic description of the resistivity and magnetoresistance of an electron liquid in a smooth disorder potential. This approach is valid when the electron-electron scattering length is sufficiently short. In a broad range…
We investigated theoretically water evaporation from concentrated supramolecular mixtures, such as solutions of polymers or amphiphilic molecules, using numerical resolutions of a one dimensional model based on mass transport equations.…
The microscopic behavior of water under different conditions and in different environments remains the subject of intense debate. A great number of the controversies arise due to the contradictory predictions obtained within different…
The nanoscopic mass and charge distribution within the double layer at electrified interfaces plays a key role in electrochemical phenomena of huge technological relevance for energy production and conversion. However, in spite of its…
We introduce a model for ionic electrodiffusion and osmotic water flow through cells and tissues. The model consists of a system of partial differential equations for ionic concentration and fluid flow with interface conditions at deforming…
Water is perhaps the most simulated liquid. Recently three water models have been developed following the adaptive force matching (AFM) method that provides excellent predictions of water properties with only electronic structure…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…
In this work, a second order smoothed particle hydrodynamics is derived for the study of relativistic heavy ion collisions. The hydrodynamical equation of motion is formulated in terms of the variational principle. In order to describe the…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
Water's unique hydrogen-bonding network and anomalous properties pose significant challenges for accurately modeling its structural, thermodynamic, and transport behavior across varied conditions. Although machine-learned potentials have…
We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…
We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to the strongly compressed…
Three different polarizable ion models for molten AgBr have been studied by molecular dynamics simulations. The three models are based on a rigid ion model (RIM) with a pair potential of the type proposed by Vashishta and Rahman for…
Isothermal-isobaric molecular dynamics simulations have been performed to examine a broad set of properties of the model water-1,2-dimethoxyethane (DME) mixture as a function of composition. The SPC-E and TIP4P-Ew water models and the…
Currently, the study of systems confined within various materials, such as graphene and graphene oxide, for diverse applications such as water desalination, metal separation from water, battery cells, and high-efficiency capacitors, is very…