Isobaric Ensemble Monte-Carlo Simulation of Adsorption at Fluid Solid Interfaces
Journal or Book Title
A recently developed Monte Carlo method based on an isobaric-isothermal ensemble is used to study adsorption at fluid-solid interfaces. We first review the Monte Carlo algorithm and discuss its general application to studies of fluid-solid interfaces. We then present a study of the transition from gas adsorption to complete wetting of a surface by a pure fluid. Our model system uses a 9–3 argon/solid carbon dioxide potential for the gas-solid interactions. We find that as the pressure is increased toward the saturation pressure of the bulk fluid, the system exhibits different types of adsorption behavior depending on the temperature. At a low temperature, gas adsorption persists up to the saturation pressure. At an intermediate temperature, gas adsorption is followed by an apparently discontinuous increase to a liquidlike film. These films increase in thickness until condensation is reached. At a higher temperature, films grow continuously until condensation is reached. This behavior is related to theoretical predictions of the generalized density-functional and integral equations theories. Next, we present simulation results for a binary adsorbed solution. Density profiles and adsorption selectivity for a low and a high pressure are compared with predictions of Henry's law.
FINN, JE and MONSON, PA, "Isobaric Ensemble Monte-Carlo Simulation of Adsorption at Fluid Solid Interfaces" (1989). LANGMUIR. 57.