ミセル内反応のモンテ・カルロシミュレーション

概要

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In discussing rates of chemical reactions in micellar solutions, three processes must be taken into account, chemical reactions inside the micelles, migrations of reactants between micelles and those between micelles and solvent. The rate constants of reaction inside micelles control the overall reaction rate more than any other process. In consideration of this, Monte-Carlo simulations were conducted to assess the collision probability of two molecules (A and B) within a micelle. In one case, one of the molelcules was fixed at the center of the micelle and in another, it was located along the inside periphery of the micelle, the latter case for the purpose of stochastical study. Collision probability was found much higher in the former case. In a plot of probability against time, there was linearity for larger time values, in agreement with theoretical considerations. The rate constant was determined from the inclination of the linear portion. The effect of micelle size on this parameter was larger in the former case.<BR>The results for reversed micelles of DPPC cannot be explained by the present simulations, and demonstrate the complexity of these phenomena. However, the present calculations show good agreement with data obtained in the recent studies and will be discussed in detail in future papers.
社団法人日本油化学会の論文