Tetrahedrality, hydrogen bonding and the density anomaly of the central force water model. A Monte Carlo study.

Monte Carlo computer simulations in the canonical and grand canonical statistical ensemble were used to explore the properties of the central force (CF1) water model. The intramolecular structure of the HO molecule is well reproduced by the model. Emphasis was made on hydrogen bonding, and on the tehrahedral, , and translational, , order parameters.

Density functional approach to the description of the structure of dimer nanoparticles at liquid-liquid interfaces.

An extension of the density functional approach from our recent work (Phys. Chem. Chem.

Density functional theory for the microscopic structure of nanoparticles at the liquid-liquid interface.

We propose an extension of the density functional approach to study the structure and thermodynamic properties of a system comprising a certain amount of nanoparticles at the interface between two partially miscible liquids. Model calculations have been carried out for a binary symmetric mixture of Yukawa fluids and hard-sphere nanoparticles. Despite its simplicity, the model captures the principal features of this type of system.

Towards the description of adsorption of water in slit-like pores with walls covered by molecular brushes.

The density profiles, adsorption isotherms, and phase behavior of a water model in a slit-like pore with walls modified by pre-adsorbed tethered chain molecules have been studied in the framework of a density functional theory. Each chain is bonded to the surface by its terminal segment, and the surface density of grafted chains is the same for each wall. The model for water taken from the work of Clark [Mol.

Adsorption and phase behavior of water-like fluid models with square-well attraction and site-site association in slit-like pores: Density functional approach.

The adsorption and phase behavior of two model fluids, both with square well inter-particle attraction and site-site associative interaction, in slit-like pores have been studied in the framework of a density functional theory. The mean field approach and the first-order mean spherical approximation have been applied to account for the attractive interactions. The chemical association effects are taken into account by using the first-order thermodynamic perturbation theory of Wertheim.

Adsorption of hairy particles with mobile ligands: Molecular dynamics and density functional study.

We study models of hairy nanoparticles in contact with a hard wall. Each particle is built of a spherical core with a number of ligands attached to it and each ligand is composed of several spherical, tangentially jointed segments. The number of segments is the same for all ligands.

Phase behaviour of a continuous shouldered well model fluid. A grand canonical Monte Carlo study.

The phase behavior of the continuous shouldered well model fluid proposed by Franzese [J. Mol. Liq.

Mixtures of ions and amphiphilic molecules in slit-like pores: A density functional approach.

We investigate microscopic structure and thermodynamic properties of a mixture that contains amphiphilic molecules and charged hard spheres confined in slit-like pores with uncharged hard walls. The model and the density functional approach are the same as described in details in our previous work [Pizio et al., J.

The structure and properties of a simple model mixture of amphiphilic molecules and ions at a solid surface.

We investigate microscopic structure, adsorption, and electric properties of a mixture that consists of amphiphilic molecules and charged hard spheres in contact with uncharged or charged solid surfaces. The amphiphilic molecules are modeled as spheres composed of attractive and repulsive parts. The electrolyte component of the mixture is considered in the framework of the restricted primitive model (RPM).

Restricted primitive model for electrolyte solutions in slit-like pores with grafted chains: microscopic structure, thermodynamics of adsorption, and electric properties from a density functional approach.

We apply a density functional theory to describe properties of a restricted primitive model of an ionic fluid in slit-like pores. The pore walls are modified by grafted chains. The chains are built of uncharged or charged segments.

Structural and thermodynamical properties of charged hard spheres in a mixture with core-softened model solvent.

The canonical Monte Carlo computer simulations and integral equation theory were applied to examine the structural and thermodynamic properties of a mixture of ions and a core-softened fluid molecules. The positive and negative ions forming a +1:-1 salt were modeled as charged hard spheres, immersed in the dielectric medium. It was shown previously that the core-softened fluid under study is characterized by a set of structural, thermodynamic, and dynamic anomalies.

Electric double layer capacitance of restricted primitive model for an ionic fluid in slit-like nanopores: A density functional approach.

We apply recently developed version of a density functional theory [Z. Wang, L. Liu, and I.

Phase behavior of binary symmetric mixtures in pillared slit-like pores: a density functional approach.

Density functional approach is applied to study the phase behavior of symmetric binary Lennard-Jones(12,6) mixtures in pillared slit-like pores. Our focus is in the evaluation of the first-order phase transitions in adsorbed phases and lines delimiting mixed and demixed adsorbed phases. The scenario of phase changes is sensitive to the pore width, to the energy of fluid-solid interaction, the amount, and the length of the pillars.

Phase behavior of a two-dimensional and confined in slitlike pores square-shoulder, square-well fluid.

We report the phase diagrams for a square-shoulder, square-well fluids in two dimensions (2D), as well as confined in slitlike pores. The diagrams are obtained by histogram reweighting Monte Carlo simulations. The critical points are located by using finite size scaling analysis.

Understanding the structure of aqueous cesium chloride solutions by combining diffraction experiments, molecular dynamics simulations, and reverse Monte Carlo modeling.

A detailed study of the microscopic structure of an electrolyte solution, cesium chloride (CsCl) in water, is presented. For revealing the influence of salt concentration on the structure, CsCl solutions at concentrations of 1.5, 7.

Microscopic structure and thermodynamics of a core-softened model fluid: insights from grand canonical Monte Carlo simulations and integral equations theory.

We have studied the microscopic structure and thermodynamic properties of isotropic three-dimensional core-softened model fluid by using extensive grand canonical Monte Carlo computer simulations and Ornstein-Zernike integral equations with hypernetted chain and Rogers-Young closures. Applied simulation tools permit to obtain insights into the properties of the model in addition to available molecular dynamics data of other authors. We discuss equation of state in the density-chemical potential projection and explore the temperature dependence of the chemical potential along different isochores.

Solvation force between surfaces modified by tethered chains: a density functional approach.

The behavior of Lennard-Jones fluid in slitlike pores with walls modified by tethered chain molecules is studied using density functional theory. The effects of confinement and chemical modification of pore walls on the solvation force are investigated. Two models of the pore walls are considered.

Comparison of interaction potentials of liquid water with respect to their consistency with neutron diffraction data of pure heavy water.

A number of interaction potential models for liquid water are scrutinized from the point of view of their compatibility with results of neutron diffraction experiments on pure heavy water. For the quantitative assessment a protocol developed recently [L. Pusztai et al.

Phase diagram of a square-shoulder, square-well fluid revisited.

We report here the phase diagrams for a model square-shoulder, square-well fluid obtained by histogram reweighting Monte Carlo simulations. The critical points corresponding to the gas-liquid condensation and to the liquid-liquid transition have been located. Also, we have estimated the temperatures and densities at the triple points.

Density functional approach to adsorption of simple fluids on surfaces modified with a brush-like chain structure.

A density functional theory to describe adsorption of a simple fluid from a gas phase on a surface modified with pre-adsorbed chains is proposed. The chains are bonded to the surface by one of their ends, so they can form a brush-like structure. Two models are investigated.

Phase behavior of a fluid confined in slitlike pores with walls modified by preadsorbed chain molecules.

We have studied the microscopic structure, thermodynamics of adsorption, and phase behavior of Lennard-Jones fluid in slitlike pores with walls modified due to preadsorption of chain molecules. The chain species are grafted at the walls by terminating segments. Our theoretical considerations are based on a density functional approach in the semigrand canonical ensemble.

Restricted primitive model for electrolyte solutions in contact with solid surface modified by grafted chains: a density functional approach.

We have studied the microscopic structure and the thermodynamic and electric properties of the restricted primitive model for electrolyte solutions in contact with a chemically modified uncharged and charged solid surface. The modification of the surface is performed by the tethering of chain particles via a specific single segment at the stage preceeding the adsorption of the restricted primitive model. Some fraction of segments belonging to a chain particle can be charged such that the system models adsorption on an electrode covered by an electrolyte brush.

Density functional description of adsorption in slitlike pores modified with chain molecules: a simple model for pillaredlike materials.

We propose a density functional theory to describe adsorption of Lennard-Jones fluid in slitlike pores modified by chain molecules. Specifically, the chains are bonded by their ends to the opposite pore walls, so they can form pillaredlike structure. Two models are studied.

On the separation of nonadditive symmetric mixtures in nanoscopic slitlike pores: A simple model for racemic fluids.

A grand canonical ensemble Monte Carlo simulation method is used to study the adsorption of nonadditive symmetric mixtures of Lennard-Jones spherical particles in nanoscopic slitlike pores. The walls of the pore are assumed to be formed by the parallel (100) planes of the model face centered cubic crystal of adjustable corrugation potential. It is demonstrated that depending on the nonadditivity effects in the mixture and the pore width the condensed phases formed inside the pore may have different structures.

Density functional theory for inhomogeneous associating chain fluids.

We propose a nonlocal density functional theory for associating chain molecules. The chains are modeled as tangent spheres, which interact via Lennard-Jones (12,6) attractive interactions. A selected segment contains additional, short-ranged, highly directional interaction sites.