Elena Brodskaya

Elena Brodskaya
Saint Petersburg State Electrotechnical University · Departmemt of Chemitry

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148
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Introduction

Publications

Publications (148)
Article
Full-text available
A method is proposed for calculating low interfacial tension (IFT) based on molecular dynamics simulation of systems with superdense packing of surfactant molecules at the water–liquid hydrocarbon interface. The interfacial tension was calculated by the molecular dynamics method using the all-atom and coarse-grained models in water–alkane (decane,...
Article
The Irving–Kirkwood stress tensor has been calculated in a spherical slit inside an amorphous solid, with the slit simulating an adsorbate-containing spherical pore in an adsorbent. Both normal and tangential components of the stress tensor have been calculated. Although their local variations are similar, the normal component is about two times hi...
Article
Full-text available
Grand canonical Monte Carlo simulations were performed to study the occupancy of structure I multicomponent gas hydrates by CO 2 /CH 4 , CO 2 /N 2 , and N 2 /CH 4 binary gas mixtures with various compositions at a temperature of 270 K and pressures up to 70 atm. The presence of nitrogen in the gas mixture allows for an increase of both the hydrate...
Article
Reverse micelles (RMs) are the main component of a reverse microemulsion. The ionic RMs of sodium and calcium bis(2-ethylhexyl)sulfosuccinate (AOTNa and AOT2Ca, respectively), and water clusters of different size in isooctane were simulated by the united-atom molecular dynamics method. The radial density profiles characterized the local structure....
Article
Full-text available
The 21st century was marked by a new outbreak of interest in dispersion forces in nanoscale systems. However, now the consideration is conducted at a different level. Whereas earlier the main object of study was infinite plane-parallel films, now it is a question of calculations for systems of a more complex configuration with non-parallel and fini...
Article
Hamaker’s classical approach has been used to derive relations for the energy and force of the interaction between nanoparticles with different shapes and a planar solid surface. The shapes have been represented by a sphere (the model of an isometric particle), a cylindrical disk (the model of a platelike particle), and a cylindrical rod (the model...
Article
Molecular dynamics simulation of microscopic ice particles containing Ca²⁺, F⁻, Cl⁻, Na⁺, and Li⁺ ions has been performed in the temperature range of 20–200 K. For all the systems under consideration, phase and structural transformations accompanying their heating have been studied in detail, and the melting points have been determined. The main at...
Article
Full-text available
The grand canonical ensemble Monte Carlo method has been used to study adsorption of carbon dioxide, methane, and their mixtures with different compositions in slitlike carbon pores at a temperature of 318 K and pressures below 60 atm. The data obtained have been used to show the effect of fixed amounts of pre-adsorbed water (19, 37, and 70 vol %)...
Article
The solubilization of ionic (sodium naphthalene-2,6-disulfonate) and nonionic (diethyl 2,5-dihydroxyterephthalate) organic luminophores in water–isooctane–NaАОТ (sodium 1,4-bis[(2-ethylhexyl) oxy]-1,4-dioxybutane-2-sulfonate) reverse micelles is simulated by the molecular dynamics method. In a stationary state, the localization of luminophore molec...
Article
Sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxybutane-2-sulfonate (Aerosol OT) reverse micelles in isooctane have been simulated, and the mean-square dipole moment has been calculated. The formed isolated micelles have been classified according to aggregate radius and surface area per one surfactant molecule. It has been shown that, for micelles with a...
Article
The grand canonical Monte Carlo (GCMC) simulation method has been used to estimate the disjoining pressure and to obtain the distribution of the density of the adsorbed Lennard-Jones fluid in finite narrow slits between nanosized surfaces of graphite. The influence of the radius of the cross section of the slit and the chemical potential on the pro...
Article
A spherical micelle structure has been studied for cationic (n-dodecyltrimethylammonium chloride) and nonionic (hexaethylene glycol mono-n-hexyl ether) surfactants in pure water and a sodium chloride solution. The molecular-dynamics has been used to simulate the self-assembly of aggregates from an initially homogeneous mixture of water and surfacta...
Article
A sodium 1,4-bis[(2-ethylhexyl)oxy]-1,4-dioxybutane-2-sulfonate (NaАОТ)–water–isooctane three-component system is calculated by the molecular-dynamics method. In a wide range of relative water contents w0, reverse micelles are obtained with different morphologies: single spherical and cylindrical micelles and their spatial networks. It is shown tha...
Article
Self-diffusion of CO2/CH4 gas mixture in dry and wet SBA-15 and CMK-5 was studied by molecular dynamics simulations at 298 K. Mixture compositions under investigation were obtained previously by grand canonical Monte Carlo simulations of equimolar CO2/CH4 mixture adsorption at pressures up to 70 atm. Three moisture levels were considered: 0, 3.5 an...
Article
The influence of the polarization effects on the local structure and electric double layer near the spherical cationic micelle was studied by molecular dynamics simulations. It was obtained that explicit account of polarizability of micellar solution components does not noticeably change the local structure in the system. Nevertheless, strengthenin...
Article
We report on the freezing behavior of the AOT reverse micelles studied by molecular dynamics (MD) simulation. Structural and thermodynamic properties of the micelle have been investigated in nonpolar medium at the temperature range from 300 to 150 K. Aggregation number and the water to surfactant ratio were constant (NAOT = 32, ω = 10). The freezin...
Article
Molecular dynamics simulation of a cationic micelle having a rigid hydrophobic core and mobile cationic head groups has been performed taking into account the electronic contribution into solution polarization. As compared with an analogous micelle previously considered with no regard to the polarization effects, the latter manifest themselves as a...
Article
Full-text available
Asymptotic formulas have been derived for pressure tensor in a liquid- or gas-filled circular slit between the faces of two identical cylinders. The problem has being solved based on the asymptotic principle of interbody dispersion interactions in liquid media, while the calculations have been performed in terms of the Irving–Kirkwood pressure tens...
Article
Lennard-Jones fluid adsorption in bounded slits has been calculated by the Monte Carlo method. Isotherms of methane adsorption in circular finite carbon slits with different widths have been calculated in a wide pressure range. For finite slits, the contribution of edge effects to the adsorption behavior of methane has been estimated as compared wi...
Article
Local normal pressure has been calculated for dispersion forces inside a circular finite slit between two identical cylindrical disks. Corrections to the disjoining pressure have been obtained for the thicknesses of the interacting disks as compared with infinitely extended cylinders. The obtained corrections have been shown to be most significant,...
Article
Ionic micelles in an aqueous solution containing single-charged counter-ions have been simulated by molecular dynamics. For both cationic and anionic micelles, it has been demonstrated that explicit description of solvent has strong effect on the micelle’s electric field. The sign of the local charge alters in the immediate vicinity of the micellar...
Article
Ionic micelles have been simulated in an aqueous solution of single-charged counterions using the molecular dynamics method. It has been demonstrated that the contribution of water molecules needs to be explicitly taken into account when computing the electrical field strength of a micelle. This contribution results in a complex local dependence of...
Article
Adsorption of CO2/CH4 and CO2/N2 gas mixtures in SBA-15 and CMK-5 is studied by Grand Canonical Monte Carlo. Simulations are carried out at 298 K for pressures up to 50 atm in dry adsorbents and in the presence of preadsorbed water (3.5 or 11.1 mmol/g). Effects of preadsorbed water on adsorption of gas mixtures are different for hydrophilic and hyd...
Article
Reverse micelles of Aerosol OT in the medium of supercritical carbon dioxide have been simulated by the molecular dynamics method. For the first time, a micelle in ternary water-Aerosol OT-supercritical CO2 has been simulated by describing the surfactant and the supercritical liquid in terms of the coarse-grained approach. It has been shown that th...
Article
Adsorption of CH4, CO2 and their mixtures in dry and wet microporous carbons at 298 K is studied using grand canonical Monte Carlo computer simulations. Special attention is paid to the effects of water content and pore size on adsorption capacity and selectivity of the carbonaceous porous material. The presence of pre-adsorbed water may lead to no...
Article
Two local tangential and one nondiagonal components of the pressure tensor have been calculated inside circular plane-parallel empty slits with dispersion forces. Symmetric and asymmetric slits have been considered. The spatial dependences have the same character for both tangential components, although their absolute values are somewhat different....
Article
Asymptotic formulas have been derived for distribution functions in cylindrical slits with finite cross-section radii. The problem has been solved based on the asymptotic principle of interbody interactions within the framework of dispersion forces. Symmetric and asymmetric slits between two identical cylinders and between a cylinder and a planar i...
Article
Local normal components of pressure tensor have been compared for the walls of a plane-parallel slit between a cylinder face and a planar surface. It has been shown that the normal pressure on the infinite surface is nonzero even outside of the slit. The correction for the finite size of the slit to the local normal pressure is more noticeable on t...
Article
Full-text available
Local disjoining pressure has been calculated for dispersion forces inside a symmetric circular plane-parallel empty slit. In contrast to the asymmetric case, the local disjoining pressure in a symmetric slit is defined unambiguously. The edge effects in the symmetric slit have been shown to be substantially stronger than those in the asymmetric on...
Article
This is the first direct calculation of line tension at a curved edge of a solid. As an example, we consider an empty slit between two unconstrained coaxial cylinders with dispersion forces at nanoscale. The computational scheme includes the calculation of (a) the local stress tensor field inside the slit, (b) local thermodynamic surface tension as...
Article
The molecular dynamics method is employed to study hydrates of methane (sI), and krypton hydrate (sII), as well as an ice nanocluster in a supercooled water shell. The main attention is focused on the local structure and the mechanical state of two-phase nanosized systems, which is described using the local pressure tensor. Analysis of the temperat...
Article
An approach has been developed to calculation of the Irving-Kirkwood pressure tensor inside a circular plane-parallel empty slit between bodies with dispersion forces. The disjoining pressure is determined as the normal component of the pressure tensor on a slit wall and is found as a function of both the width and radius of the slit. It has been s...
Article
Asymptotic formulas are derived for distribution functions and components of the pressure tensor for a Van der Waals fluid in a conelike cage of a solid. The formulas describe the local behavior of the fluid far from the vertex of the cone and at rather large distances from solid walls. It is shown that, due to the symmetry of the system, three dia...
Article
The literature data are reviewed on molecular simulation of reverse micelles and water-in-oil microemulsions by the molecular dynamics and Monte Carlo methods. Different models of reverse micelles from a spherical cavity with an impenetrable wall to an atomistic ensemble of surfactant molecules are considered. The main structural and thermodynamic...
Article
The surface layer of a direct ionic micelle with explicit solvent was simulated by the molecular dynamics method. Local properties of the system were calculated in the spherical micellar cell. The results for the local electric potential show that the contribution of a polar solvent makes the potential short-ranged, in contrast to predictions of th...
Article
Works published during the last decade devoted to simulation of micellar solutions of different surfactants are reviewed. The main attention is focused on studying the local structure of spherical and cylindrical micelles and their surface layers in solutions, as well as problems relevant to self-aggregation kinetics.
Article
Asymptotic equations are derived for all four (three diagonal and one off-diagonal) components of the Irving-Kirkwood pressure tensor in a wedge-shaped film of a fluid located between solid phases characterized by dispersion forces. The equations describe the dependence of the aforementioned components on the position inside the film at large dista...
Article
The mechanism for the formation of micellar aggregates in a nonpolar medium is studied by computer simulation. Using the method of molecular dynamics in the NVT-ensemble, at 300K, the behavior of surfactant particles is simulated under two approximations, namely, a simplified model of two-centered surfactant ion and a coarse-grained model of aeroso...
Article
The adsorption isotherms and local density distributions in wedge-shaped pores with smooth solid walls are obtained for a molecular fluid by the grand canonical Monte Carlo and multiple histogram reweighting methods. The effect of wedge opening angle on the phase behavior of the fluid is considered, and the peculiarities of the mechanism of wedge-s...
Article
The spatial behavior of the components of a pressure tensor inside the filled wedge-shaped cavity of a solid, which was calculated in a previous communication, is analyzed. The approximation for introducing and studying the disjoining pressure in a wedge-shaped film is developed.
Article
Based on the distribution functions calculated previously, the Irving-Kirkwood pressure tensor in the wedge-shaped cavity of solid containing fluid in the presence of only dispersion forces is calculated. All four (three diagonal and one off-diagonal) components of pressure tensor are calculated as functions of position inside the cavity. It is sho...
Article
Asymptotic formulas are derived for one- and two-particle distribution functions in a liquid wedge-shaped film. These formulas are valid at fairly large distances from the solid walls that confine the film. Along with the dependence on distances to solid walls, these formulas also determine the dependence on the opening angle of the wedge-shaped po...
Article
Reverse micelles of OT aerosol salts (NaAOT, KAOT, and Ca(AOT)2) placed into a spherical cell filled with a nonpolar solvent are simulated by the molecular dynamics method. The structure and shape of micelles are analyzed using the data on the radial profiles of partial densities of system components and pair correlation functions. It is shown that...
Article
Computer simulation methods are employed to consider the structure of the electrical double layer of a spherical micelle in aqueous surfactant solutions with allowance for the contribution of the solvent. Three micelle models were used in the calculations, namely, a macroion with discretely distributed charges and a continual solvent, a spherical m...
Article
The solvation of cellulose molecules in water and N-methylmorpholine N-oxide has been investigated by the molecular-dynamics method. An analysis of simulation results yields the conformational characteristics of cellulose molecules in these solvents: the mean-square distance between polymer chain ends and the radial distribution function of monomer...
Article
Gas hydrate nanoclusters surrounded by water shells are studied by the molecular dynamic method. Hydrates of methane (sI structures) and krypton (sII structures), as well an ice nanocluster in a supercooled water shell, are considered. The main attention was focused on studying the local structure and phase transitions. Variations in local partial...
Article
A new simplified expression for the components of a pressure tensor in a wedge-shaped cavity of a solid with dispersion forces is derived. All four (three diagonal and one off-diagonal) components of the pressure tensor are calculated as functions of their positions inside the cavity. It is verified that these functions satisfy the conditions for m...
Article
The pressure tensor in the wedge-shaped cavity between solids with dispersion forces is calculated. All four (three diagonal and one off-diagonal) pressure tensor are calculated as functions of the position inside the cavity. It is checked that, if the cavity walls belong to different solids, pressure tensor depends, not only on the opening angle o...
Article
The validity of the assumption on the predominant contribution of the stepwise processes to the ionic micelle formation/destruction in the vicinity of critical micelle concentration was investigated by molecular dynamics simulation. A coarse-grained model was used to describe the surfactant/water mixture. The cluster size distribution was estimated...
Article
The pressure tensor in a wedge-shaped cavity of a solid with dispersion forces is calculated. All four (three diagonal and one nondiagonal) components of the pressure tensor are calculated as functions of their positions inside the cavity. It is shown that these components satisfy the mechanical equilibrium condition. The dependence of the pressure...
Article
A comprehensive review of solid-liquid phase transition studies based on molecular computer simulations is given. Topics such as reliable characterization of phase transition temperature, heating and freezing rates used in simulations, the significance of the initial configurations in solid water clusters, polymorphic solid-solid transitions maskin...
Article
Full-text available
Local density profiles and local component pressure profiles were obtained for two model systems containing methane hydrate and ice by molecular dynamics simulation. The ice matrix with methane hydrate clusters inserted into it was shown to be stable at normal pressure and even at a temperature higher than the temperature of methane hydrate dissoci...
Article
Solid SPC/E and TIP4P water clusters of varying sizes from 8 to 216 molecules have been studied over a temperature range from 0 to 200 K using Molecular Dynamics computer simulations. Solid‐to‐liquid phase transitions were investigated to estimate the effect of cluster size (n) on its melting temperature. Simulations demonstrate that water model ge...
Article
Full-text available
The properties of the interface between an ice nanocluster and the surrounding water shell were investigated by the molecular simulation method for the SPC/E model in the temperature interval from 200 to 230 K. The melting point of the ice core was determined on the basis of the caloric curve and the behaviour of the diffusion coefficient. The chan...
Article
The adsorption of gas-water mixture in micropores of carbon materials at 298 K has been studied using computer simulation. Methane, nitrogen, ammonia, carbon dioxide, and hydrogen sulfide were considered as gas components. In the grand canonical ensemble Monte-Carlo simulation of adsorption, the displacement of a gas component from a pore as a resu...
Article
Full-text available
Molecular dynamics simulations were performed to investigate the possible role of ice shielding in the anomalous preservation of gas hydrates. Two cases of ice shielding were considered: immersion of hydrate particles into bulk ice Ih and wrapping of similar particles in a thin ice shell. For a microscopic-level model of methane hydrate clusters im...
Article
The thermodynamic and structural properties of titanium dioxide nanoclusters belonging to the two most common crystal modifications, rutile and antase, were studied by molecular-dynamics simulation. The local densities of particles in the systems, two-particle distribution functions, and electric potential profiles were calculated. The influence of...
Article
The simulation of an Aerosol OT micelle in the apolar environment is performed via the molecular dynamics method in the approximation of a coarse-grain model. The mean size and shape of a micelle, as well as its molecular structure, are determined as functions of the water-surfactant ratio and aggregation number. Geometric parameters of aggregates...
Article
The effect of the structure of a reverse micelle on the energy and kinetic characteristics of system components is studied via the molecular dynamics method with the use of the coarse-grain model of a surfactant ion. Partial energies are calculated and the behavior of the local electric potential is determined. It is shown that, despite a high ion...
Article
Reverse micelles of sodium bis(2-ethylhexyl)sulfosuccinate (AOT) in a nonpolar medium were studied by computer modelling using a coarse-grained approach. For various ratios of water to surfactant substance (SAS), the shape and molecular structure of micelles along with the characteristics of the rotational and translational dynamics were considered...
Article
The Monte Carlo method in conjunction with the grand canonical ensemble was used to calculate the isotherms of adsorption of methane, nitrogen, and mixtures thereof in 1.34 × 3.02-nm rectangular-cross-section and 2.35 × 2.35-nm square pores in a lamellar carbon adsorbent. The phase diagrams of adsorbed methane were plotted, and the characteristics...
Article
Small water clusters, (H2O)20 and (H2O)26, containing charged (Li+) and neutral (atomic Li and methane) particles, have been studied using molecular dynamics simulations at temperatures ranging from 10 to 200K. Transitions between solid and liquid phases were investigated in relation to inserted particle charge and size, as well as the initial clus...
Article
An electrical double layer of a spherical macroion with single-, double-, and triple-charged counterions in aqueous solution of 1: 1 background electrolyte at different concentrations are studied by the molecular dynamics method for models with discrete and continuous surface charge distribution. Radial profiles of ion partial densities and the ele...
Article
The structure of the electrical double layer (EDL) of a spherical macroion with a total charge of 60 elementary charges is studied by molecular dynamics methods. In calculations we used two models: continuous and discrete. In the continuous model, the total charge was concentrated in the center of the macroion; in the discrete model, elementary cha...
Article
This paper describes a Monte Carlo computer simulation study of connectivity effects in a system of two parallel slit pores and a quasi-one-dimensional joint. A numerical method for evaluation of accessible volume in computer simulation studies of adsorption in pores is presented and applied to simple slit pores and systems of interconnected pores....
Article
Molecular dynamics simulation of reverse micelles of a cationic surfactant and water clusters in n-octane is performed. The main structural and thermodynamic characteristics of the systems are obtained. On average, the micelles have a spherical shape. The partial ion distribution densities virtually coincide, indicating the formation of stable ion...
Article
The adsorption of a Lennard-Jones fluid in spatially nonuniform model systems composed of two slitlike pores connected with a narrow channel was simulated by the Monte Carlo method. The adsorption isotherms for the systems were calculated at 111 K. The sequence of filling of various regions of the porous system with the fluid was established. A hys...
Article
The Monte Carlo method in conjunction with the grand canonical ensemble were used to simulate the adsorption of a methane-"neon" binary mixture in a 22.4 x 22.4 Å2 square-cross-section graphite pore at a temperature of 111 K. The calculation results were used to construct for this system a phase diagram containing a crystalline-phase region and a l...
Article
The behavior of water in graphite microcapillaries is studied by computer simulation methods with allowance for the influence of adsorption forces. Profiles of the local density, energy, and distribution functions of molecules over orientations of the dipole moment vector and valence bonds in molecules characterizing the most probable arrangement o...
Article
Ionized water clusters, OH-(H2O)N and H3O+(H2O)N, of different sizes (N=19 and 26) have been studied at temperatures ranging from 10 to 200 K using molecular dynamics simulations. The solid-liquid phase transitions are investigated to estimate the effects of the presence of an ion on the melting temperature of the clusters. It was found that the be...
Article
Computer simulation of the adsorption of Lennard–Jones fluid in slitlike micropores with structured walls was performed by the Monte Carlo and molecular dynamic methods. The influence of pore width, temperature, pressure, and surface structure on the disjoining pressure was considered. Structural and energy characteristics of the surface affect sig...
Article
Clusters of the TIP4P water model with 125 and 256 molecules and with the K+ or K- ions were simulated by the molecular dynamics method. The radial profiles of local density, energy, normal pressure and molecular orientation were obtained. The work of cluster formation was calculated from the normal pressure profile. The results for the TIP4P and S...
Article
The adsorption of methane in carbon pores with rectangular, square, triangular, and circular cross sections was studied by the Monte Carlo method in a grand canonical ensemble. Three dense high-order phases in the pore with a rectangular cross section and one such phase in the pores with square and triangular cross sections were observed at 111.1 K...
Article
Small water clusters, containing ions, have been studied using molecular dynamics simulations at temperatures ranging from 0 to 250 K. The simulations are carried out systematically by varying the ion size, shape, and charge as well as the cluster size and the initial configuration. Transitions between solid and liquid phases are followed to study...
Article
The effect of the adsorbent composition, surface structure, pore width, and temperature on the diffusion of methane in slitlike pores of coals was studied by the molecular dynamics method. Pore widths from 0.70 to 1.50 nm and temperatures of 111 and 298 K were considered. It was shown that the formation of methane layers leads to a nonmonotonic dep...
Article
The atomic-scale structure (pair correlation functions and anion-density distribution) and fluoride-ion diffusion in Ba1 – x Gdx F2 + x solid solutions are investigated over a wide temperature range, including the superionic transition, by molecular dynamics simulations with Born–Mayer–Huggins pair potentials. According to the simulation results fo...
Article
The behavior of water in flat unwettable microcapillaries was studied as a function of their width by the methods of Monte Carlo and molecular dynamics. The conditions of the coexistence of liquid–vapor phases in capillaries were found, and the values of the coefficient of isothermal compressibility were determined by the calculated supercritical a...
Article
Abstract–Water films in the flat capillaries with ideal walls were simulated by molecular dynamics method. The profiles of local density and distribution functions of the dipole moment orientations, the directions of valence and H-H bonds were obtained. Profiles of local electric field and electric potential were calculated. Potential jumps at the...
Article
Water clusters, formed on the aqueous ions H+, OH-, or H3O+ are investigated using the molecular dynamics simulation method. Temperature dependence of various cluster properties is studied from 150 to 300 K. The dependence of both the cluster structure and its thermodynamic characteristics on the cluster size (N) is analyzed at 300 K. It is found,...
Article
Clustering of water molecules on charged particles has been studied using the method of molecular dynamics simulations. A selected set of model metal and halogen ions, carrying both positive and negative charges, is chosen as nucleation centers for water molecules. The influence of the ion charge, its size, and short-range interactions on the local...
Article
Full-text available
Water clusters, (H2O) n , of varying sizes (n = 8, 12, 16, 20, 24, 28, 32, 36, and 40) have been studied at different temperatures from 0 to 200 K using molecular dynamics simulations. Transitions between solid and liquid phases were investigated to estimate the melting temperature of the clusters. Although the melting temperatures showed non-monot...
Article
The interaction potential between adsorbate particles and the surface of a pore with an arbitrary polygonal cross section was obtained for the structureless adsorbent model. The adsorption isotherms and the local densities of Lennard-Jones methane in graphite pores with rectangular, square, and circular cross sections were calculated by the Monte C...
Article
The adsorption of nitrogen in slitlike graphite pores with a width from 18 to 25 Å was modeled by the Monte Carlo method within the framework of the grand canonical ensemble. The width starting from which capillary condensation occurs and, hence, from which a pore can be classified as a mesopore was determined. The structure of nitrogen in pores at...
Article
The internal energy and transport properties of Ba1 – x Gd x F2 + x solid solutions are investigated over a wide temperature range, including the superionic transition, by molecular dynamics simulations with Born–Mayer–Huggins pair potentials. The simulation results are in reasonable agreement with available experimental data.
Article
The critical properties of the Lennard-Jones fluid in slitlike pores of different widths have been studied by the Gibbs ensemble Monte Carlo method and the lattice gas model. Graphite pores up to 10 molecular diameters in width and similar pores with weaker solid−fluid interactions have been considered. Strong layering of the adsorbate in the graph...
Article
Thin films of TIP4P water, confined between two ideal hard walls, have been simulated by the grand canonical Monte Carlo and molecular dynamics methods. Several water film properties, such as function of the slit width (equal to 2, 2.5, 3, and 6 molecular diameters, respectively), have been studied. On the basis of two isotherms at 300 and 600 K, t...
Article
The Monte Carlo method was used to study nitrogen adsorption in slitlike graphite pores for two models of adsorbate molecules at 77 and 195 K. Adsorption isotherms were calculated for pore widths from 7.5 to 15 Å. For a given external pressure, the density profiles and orientational functions for the system under study were calculated. It was demon...
Article
Clusters of the water–methanol mixtures of various compositions containing different numbers of molecules were investigated by computer simulation. Radial profiles of the local partial density and the local composition demonstrating the distribution of the components in the spherically symmetric systems were obtained. The orientation distribution f...
Article
Dependences of the total and partial energies in mixed water–methanol clusters on the size of the cluster and its overall composition were considered. Changes in the total and partial local energies in a spherical cluster with an increase of the alcohol molar fraction in the system were investigated. Profiles of the normal component of the pressure...
Article
Orientational ordering in the surface layer of water–methanol mixture clusters was investigated by the molecular dynamics method. The dependence of the local electric potential on the composition of the mixture was considered. The surface potential of water–methanol binary solution was estimated.
Article
The internal energy and transport properties of Ba1 – xGdxF2 + xsolid solutions are investigated over a wide temperature range, including the superionic transition, by molecular dynamics simulations with Born–Mayer–Huggins pair potentials. The simulation results are in reasonable agreement with available experimental data.
Article
The effects of the composition and structure of the surface and of the temperature and pore width on the properties of methane adsorbed in carbon slitlike pores was studied by the Monte Carlo method within the framework of the grand canonical ensemble. It was demonstrated that at supercritical and subcritical temperatures, the adsorption occurs in...
Article
The Monte Carlo method in conjunction with the grand canonical ensemble was used to calculate the adsorption isotherm for the methane-ethane binary system in a slit-like adsorption pore 22.4 Å in width at temperatures of 296 and 125 K. The results obtained were used to calculate the vapor-liquid phase diagram for graphite pores. The shape of the di...

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