Monte Carlo Simulation of Protein Adsorption on Energetically Heterogeneous Surfaces

Representation of Adsorption Data for the Case of Energetically Heterogeneous Solid Surfaces Using Artificial Neural Network

Multilayer Adsorption of Polyatomic Species on Homogeneous and Heterogeneous Surfaces

In this work we study the multilayer adsorption of polyatomic species on homogeneous and heterogeneous bivariate surfaces. A new approximate analytic isotherm is obtained and validated by comparing with Monte Carlo simulation. Then, we use the well-known Brunauer-Emmet-Teller’s (BET) approach to analyze these isotherms and to estimate the monolayer volume, vm. The results show that the value of...

Molecular Simulation of Carbon Dioxide Adsorption in Chemically and Structurally Heterogeneous Porous Carbons

Capture of carbon dioxide from fossil fuel power plants via adsorption and sequestration of carbon dioxide in unmineable coal seams are achievable near-term methods of reducing atmospheric emissions of this greenhouse gas. To investigate the influence of surface heterogeneity upon predicted adsorption behavior in activated carbons and coal, isotherms were generated via grand canonical Monte Car...

Kinetic Monte Carlo Simulation of Oxalic Acid Ozonationover Lanthanum-based Perovskitesas Catalysts

Kinetic Monte Carlo simulation was applied to investigation of kinetics and mechanism of oxalic acid degradation by direct and heterogeneous catalytic ozonation. La-containing perovskites including LaFeO3, LaNiO3, LaCoO3 and LaMnO3 was studied as catalyst for oxalic acid ozonation. The reaction kinetic mechanisms of each abovementioned catalytic systems has been achieved. The rate constants val...

Monte Carlo Simulation of Binary Mixtures Adsorbed on Heterogeneous Surfaces

Most of the solids used in adsorption processes are heterogeneous and most isotherm models are not derived to use information about the solid structure and energy heterogeneity. A possible alternative is to use molecular simulation techniques, which turn the thermodynamic model more microscopic. Then, starting from information on the solid structure, it is possible to develop appropriate solid ...