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本文根据正则系综(T,V,N)的统计力学的蒙特卡罗方法,提出了在溶剂化过程中由于溶质分子和溶剂分子相互作用而引起正则系综中亥姆霍兹自由能(功函)A 变化的理论计算。并通过改进的分子间相互作用势,对核酸硷基腺嘌呤稀溶液进行蒙特卡罗模拟处理,求得在溶剂化过程中由于腺嘌呤分子与水分子相互作用而引起亥姆霍兹自由能(功函)、热焓、内能和构型熵的变化,以及包括溶剂分子间(水分子间)、溶质分子、溶剂分子之间相互作用总能量的正则平均。
In this paper, according to the Monte Carlo method of statistical mechanics of regular ensemble (T, V, N), it is proposed that due to the interaction between solute molecules and solvent molecules, the Helmholtz free energy Letter A) Theoretical calculation of change. And through the improved intermolecular potential, the nucleic acid adenine dilute solution was subjected to Monte Carlo simulation to obtain the result of the solvation process due to the interaction of adenine molecules and water molecules caused by the Helmholtz free energy ( Work function), changes in enthalpy, internal energy, and configurational entropy, as well as a regular average of the total energy involved in the interaction between solvent molecules (water molecules), solute molecules, and solvent molecules.