Monte Carlo simulation of equilibrium reactions at modified vapor-liquid interfaces.

  • C. Heath Turner
  • Published 2007 in
    Langmuir : the ACS journal of surfaces and…


The equilibrium conversion of a chemical reaction is known to be affected by its local environment. Various factors may alter reaction equilibria, including shifts in pressure or temperature, solvation, adsorption within porous materials, or the presence of an interface. Previously, reactive Monte Carlo simulations have been used to predict the equilibrium… (More)


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