相关论文: Highly asymmetric electrolytes in the primitive mo…

The hypernetted chain/mean spherical approximation (HNC/MSA) integral equation is obtained and solved numerically for a totally asymmetric primitive model electrolyte around a spherical macroparticle. The ensuing radial distribution…

Monte Carlo simulations of a spherical macroion, surrounded by a size-asymmetric electrolyte in the primitive model, were performed. We considered 1:1 and 2:2 salts with a size ratio of 2 (i.e., with coions twice the size of counterions),…

The design of accurate helium-solute interaction potentials for the simulation of chemically complex molecules solvated in superfluid helium has long been a cumbersome task due to the rather weak but strongly anisotropic nature of the…

We study the glassy transition for simple liquids in the hypernetted chain (HNC) approximation by means of an effective potential recently introduced. Integrating the HNC equations for hard spheres, we find a transition scenario analogous…

A mesoscopic theory for the primitive model of ionic systems is developed for arbitrary size, $\lambda=\sigma_+/\sigma_-$, and charge, $Z=e_+/|e_-|$, asymmetry. Our theory is an extension of the theory we developed earlier for the…

We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…

The restricted primitive model with nonadditive hard-sphere diameters is shown to have interesting and peculiar clustering properties. We report accurate calculations of the cluster concentrations. Implementing efficient and ad hoc Monte…

Mixtures of hard hyperspheres in odd space dimensionalities are studied with an analytical approximation method. This technique is based on the so-called Rational Function Approximation and provides a procedure for evaluating equations of…

We study a fluid-fluid phase transition of the explicit solvent model represented as a mixture of the restricted primitive model (RPM) of ionic fluid and neutral hard spherocylinders (HSC). To this end, we combine two theoretical…

The association of ions in electrolyte solutions at very low concentration and low temperature is studied using computer simulations and quasi-chemical ion-pairing theory. The specific case of the restricted primitive model (charged hard…

In this paper, we consider a monolithic approach to handle coupled fluid-structure interaction problems with different hyperelastic models in an all-at-once manner. We apply Newton's method in the outer iteration dealing with nonlinearities…

We use the thread model for linear chains of interacting monomers, and the ``polymer reference interaction site model'' (PRISM) formalism to determine the monomer-monomer pair correlation function $h_{mm}(r)$ for dilute and semi-dilute…

We explore an idealized theoretical model for the transport of ions within highly asymmetric ionic liquid mixtures. A primitive model (PM)-inspired system serves as a representative for asymmetric ionic materials (such as liquid crystalline…

The most essential concept in concurrent multiscale methods involving atomistic-continuum coupling is how to define the relation between atomistic and continuum regions. A well-known coupling method that has been frequently employed in…

The HNC Ornstein-Zernike integral equations are used to determine the properties of simple models of colloidal solutions where the colloids and ions are immersed in a solvent considered as a dielectric continuum and have a size ratio equal…

In this paper we present an approach to approximate numerically the solution of coupled hyperbolic conservation laws. The coupling is achieved through a fixed interface, in which interface conditions are linking the traces of both sides.…

We have studied the structure and thermodynamic properties of isotropic three-dimensional core-softened fluid by using the second-order Ornstein-Zernike integral equations completed by the hypernetted chain and Percus-Yevick closures. The…

Although lattice gases composed by $k$NN particles, forbidding up to their $k$th nearest neighbors of being occupied, have been widely investigated in literature, the location and the universality class of the fluid-columnar transition in…

We explore structural correlations of strongly asymmetric mixtures of binary charged colloids within the primitive model of electrolytes considering large charge and size ratios of 10 and higher. Using computer simulations with explicit…

In quantum chemistry, one of the most important challenges is the static correlation problem when solving the electronic Schr\"odinger equation for molecules in the Born--Oppenheimer approximation. In this article, we analyze the tailored…