Monte Carlo simulation of equilibrium reactions at vapor-liquid interfaces.
Chemical reactions are known to behave differently, depending upon their local environment. While the interactions with neighboring molecules may alter both the kinetics of chemical reactions and the overall equilibrium conversion, we have performed simulations of the latter. The particular environment that we address is the vapor-liquid interface, since only a few, limited studies have explored the influence of an interface on equilibrium reaction behavior. Simple dimerization reactions are modeled, as well as more complex multicomponent reactions, using the reactive Monte Carlo (RxMC) simulation technique. We find that the conversion of a reaction can be markedly different at an interface as compared to the bulk vapor and liquid phases, and these trends are analyzed with respect to specific intermolecular interactions. In conjunction, we calculate the surface tension of the reacting fluids at the interface, which is found to have unusual scaling behavior, with respect to the system temperature.
Turner
C Heath
CH
University of Alabama, Box 870203, Tuscaloosa, Alabama 35487-0203, USA.
D017605:Bromine Compounds / Q000737:chemistry; D002712:Chlorides / Q000737:chemistry; D003198:Computer Simulation; D019281:Dimerization; D006358:Hot Temperature; D008956:Models, Chemical; D008958:Models, Molecular; D009010:Monte Carlo Method; D009569:Nitric Oxide / Q000737:chemistry; D044367:Phase Transition; D012996:Solutions / Q000737:chemistry*; D013500:Surface Tension; D014835:Volatilization
D017605:Bromine Compounds; D002712:Chlorides; D012996:Solutions; D009569:Nitric Oxide