Molecular dynamic simulations were performed for ice I(h) with a free surface by using four water models, SPC/E, TIP4P, TIP4P/Ice, and TIP4P/2005. The behavior of the basal plane, primary prismatic secondary plane when exposed to vacuum was analyzed. We observe formation thin liquid layer at temperatures below melting point all models three planes considered. For given it found that thickness similar different comparison is made same undercooling respect model. increase temperature. fixed...

We present a density functional theory of nonuniform ionic fluids. This is based on the application electrostatic contribution to free energy arising from mean spherical approximation for bulk restricted primitive model and route equation state. In order employ this we define reference fluid additional averaged densities, according approach introduced by Gillespie, Nonner Eisenberg [J. Phys.: Condens. Matter 14, 12129 (2002)]. case systems proposed reduces state, thus it predicts first-order...

Molecular dynamic simulations were performed for ice Ih with a free surface. The carried out at several temperatures and each run lasted more than 7ns. At high the melts. It is demonstrated that melting process starts surface propagates to bulk of block. Already below point, we observe thin liquid layer surface, but block remains stable along run. As soon as temperature reaches point entire Our results demonstrate that, unlike in case conventional NpT ensemble, overheating does not occur....

Carbon nanohorns (CNHs, one of the newest carbon allotropes) have been subjected to intensive experimental and theoretical studies due their potential applications. One such applications can be use as reaction nanochambers. However, on equilibria under confinement are extremely challenging since accurate measurements concentrations reacting species in pores a very hard task. So, main ways examine phenomena methods (e.g. reactive Monte Carlo, RxMC). We presented first systematic RxMC study...

In the current work we have used reactive Monte Carlo simulations to systematically study effects of graphene folding on equilibria NO dimerisation occurring at isolated surfaces and in porous networks built corrugated sheets. It has been demonstrated that sheets significantly improves yield reactions their surface. Then, it also shown slit-like pores formed by folded reaction depends corrugation arrangement pore walls. found increases when walls' is high because appearance narrow regions...

This work has presented the results of first systematic reactive Monte Carlo studies on influence oxygen surface groups equilibria reaction leading to polar product in pores activated carbons. Carbonyl have been chosen as simple representative functionalities. It should be noted that effects chemical nature carbon studied phenomenon are not sufficiently known. The our theoretical provided some general regularities which can adapted real processes and show direction synthesis/modification...

This paper reports on studies of adsorption in energetically and geometrically non-uniform slit-like pores. The calculations have been carried out by the density functional approach. We studied influence both types non-uniformity capillary condensation. found that pore may qualitatively change phase diagram confined fluids. In particular, geometrical lead to a splitting hysteresis loop into two separate parts, associated with filling different parts pore.

The theory of adsorption from multicomponent liquid mixtures on energetically homogeneous and heterogeneous solid surfaces has been developed using the prevailing approaches to this problem utilizing mixed-gas adsorption. general isotherm equations have derived applied evaluate distribution coefficient characterizing process chromatography with a mobile phase.

Using density-functional theory we calculate density profiles of an associating fluid in slit like pores as functions two variables: The distance from the pore wall and along axis. Attention is focused on evaluation characterizing coexistence between confined phases. We also changes grand canonical potential connected with formation interface coexisting Specific calculations have been carried out for associating, chain forming Lennard-Jones adsorbed a slitlike pore.

We consider a density-functional theory to describe nonuniform fluids composed of chain molecules, containing charged segment each, and spherical counterions. The molecules are modeled as freely jointed chains hard spheres, the counterions oppositely spheres same diameter all segments molecules. is applied study structure adsorbed layers, excess adsorption isotherms, capacitance double layer, potential zero charge. show that electric properties strongly dependent on length Moreover, these...

We report the phase diagrams for a square-shoulder, square-well fluids in two dimensions (2D), as well confined slitlike pores. The are obtained by histogram reweighting Monte Carlo simulations. critical points located using finite size scaling analysis. Our calculations indicate that behavior of systems investigated is distinct from observed three dimensions. In particular, we have not found liquid-liquid transition occurs bulk.

We present a comparison of density functional theory results with Monte Carlo calculations adsorption in narrow, slit-like pores energetically heterogeneous walls. The have been carried out assuming Gaussian distribution the energy and random topography adsorbing sites. found reasonable agreement between theoretical predictions computer simulations.

The structure of Lennard-Jones fluid in slitlike pores with crystalline walls is studied by canonical ensemble Monte Carlo simulation method. It assumed that each pore wall a perfect (100) plane the face centered cubic crystal. effects wall–wall separation on ordering and freezing confined are investigated for series systems density corresponding to two completely filled layers commensurate c(2×2) phase. demonstrated solid phase very strongly depends diameter. Thus, formation partially film...

The Lennard-Jones clusters composed of approximately 200 atoms were simulated using canonical Monte Carlo method at the reduced temperatures between ${T}^{*}=0.05$ and ${T}^{*}=0.49.$ Local arrangements within identified by means a specially invented algorithm based on classification five types regular coordination polyhedra corresponding to face-centered cubic (fcc), hexagonal close-packed (hcp), icosahedral (ic), pentagonal direct-packed (pdp), body-centered (bcc) local structures....

A density functional theory to describe adsorption of a simple fluid from gas phase on surface modified with pre-adsorbed chains is proposed. The are bonded the by one their ends, so they can form brush-like structure. Two models investigated. According first model all but terminating segment chain change configuration during species. second assumes that remain "frozen", and system considered as nonuniform quenched-annealed mixture. We apply interactions study phenomena, microscopic...

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 gas-liquid condensation and liquid-liquid transition have been located. Also, we estimated temperatures densities at triple points. believe that our results are more precise complete than those published so far.

Adsorption of associating hard spheres and particles interacting via the Lennard-Jones potential at a adsorbing wall is studied using density functional theory. A model association with one site per particle considered. To test theory we have also performed Monte Carlo simulation in canonical ensemble for fluid high temperatures spheres. Next, influence on wetting behavior fluid−solid interface investigated. It shown that prewetting transition systems considerably influenced by processes.

A density functional approach is used to study adsorption and phase behaviour of the two-bonding-site associating Lennard-Jones (LJ) fluid in slit-like pores with energetically heterogeneous walls. Phase strongly weakly associating, polymerizing a periodic surface potential, characterized by different strengths spacings between adjacent minima, as well pore widths discussed. comparison results obtained for fluids elucidates role bonding species pore-filling mechanism. An interplay layering...