相关论文: Gaussian field model for polar fluids as a functio…

The goal of this work is to propose a simple continuous model that captures the dielectric properties of water at the nanometric scale. We write an electrostatic energy as a functional of the polarisation field containing a term in $P^4$…

A gaussian distribution of binding energies, but conditioned to exploit generally available information on packing in liquids, provides a statistical-thermodynamic theory of liquid water that is structurally non-committal, molecularly…

The dielectric properties of molecules or nanostructures are usually modified in a complex manner, when assembled into a condensed phase. We propose a first-principles method to compute polarizabilities of sub-entities of solids and…

Modelling micro- and meso-scopic scale thermodynamic and transport properties of soft condensed matter hinges upon its representation. This is especially relevant for polar solvents such as water, since these require effective…

The basic continuum model for polar fluids is deceptively simple. The free energy integral consists of four terms: The coupling of polarization to an external field, the electrostatic energy of the induced electric field interacting with…

We present a three-dimensional molecular density functional theory (MDFT) of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This…

Can we avoid molecular dynamics simulations to estimate the electrostatic interaction between charged objects separated by a nanometric distance in water? To answer this question, we develop a continuous model for the dielectric properties…

The author's lecture notes concerning the correlation functions and the thermodynamics of a simple polar fluid are summarized. The emphasis is on the dipolar hard sphere fluid and the mean spherical approximation and on the relation of…

The structure of polar liquids and electrolytic solutions, such as water and aqueous electrolytes, at interfaces underlies numerous phenomena in physics, chemistry, biology, and engineering. In this work, we develop a continuum theory that…

We develop of a field-theoretic approach for the treatment of both the non-local and the non-linear response of structured liquid dielectrics. Our systems of interest are composed of dipolar solvent molecules and simple salt cations and…

We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…

Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…

Equations governing the flow of a polar fluid, with pressure-dependent Newtonian viscosity, through a variable-porosity medium are developed. Averaged equations are obtained using intrinsic volume averaging. A drag function is introduced to…

We show that the Gaussian core model of particles interacting via a penetrable repulsive Gaussian potential, first considered by Stillinger (J. Chem. Phys. 65, 3968 (1976)), behaves like a weakly correlated ``mean field fluid'' over a…

A classical density functional theory is applied to study solvation of solutes in water. An approx- imate form of the excess functional is proposed for water. This functional requires the knowledge of pure solvent direct correlation…

We introduce the ideal Gaussian glass-forming system as a model to describe the thermodynamics and dynamics of supercooled liquids on a local scale in terms of the properties of the potential energy landscape (PEL). The first ingredient is…

The distinctive characteristics of water, evident in its thermodynamic anomalies, have implications across disciplines from biology to geophysics. Considered a valid hypothesis to rationalize its unique properties, a liquid-liquid phase…

We study the structural and thermodynamic properties of a model of point particles interacting by means of a Gaussian pair potential first introduced by Stillinger [Stillinger F H 1976 J. Chem. Phys. 65, 3968]. By employing integral…

We re-examine the problem of the dielectric response of highly polar liquids such as water in confinement between two walls using a simple two-variable density functional theory involving number and polarisation densities. In the…

We study the spatio-temporal dynamics of a model of polar active fluid in two dimensions. The system exhibits a transition from an isotropic to a polarized state as a function of density. The uniform polarized state is, however, unstable…