论文标题
纳米浓缩下的化学反应：揭开平衡常数方程
Chemical Reactions under Nanoconfinement: Unravelling Equilibrium Constant Equations
论文作者
论文摘要
平衡常数微分方程（ECDE）是针对统计力学框架和理想气体模型的几种纳米构成元素双分子反应得出的。 ECDES补充了用于宏观系统的众所周知的平衡恒定方程。在数值或分析上求解ECDE可提供平均反应程度及其方差和偏度。这种原始的理论计算方法填补了纳米化学平衡研究的空白，为基于直接使用规范分区功能的直接使用提供了一致且方便的替代方案。尽管后者随着分子数量的增加而变得更加复杂和耗时，但基于ECDE的计算对于小型和大量的纳米构成反应分子也同样有效。此处介绍的ECDE方法通过与分区功能计算的完整协议确认。此外，新方法应用于纳米构型吸附。
Equilibrium Constant Differential Equations (ECDE) are derived for several nanoconfined elemental bimolecular reactions in the frameworks of statistical mechanics and the ideal gas model. The ECDEs complement the well-known equilibrium-constant ordinary equations that are used for macroscopic systems. Solving the ECDE numerically or analytically furnishes the average reaction extent, as well as its variance and skewness. This original theoretical-computational methodology fills the gap in studies of nanochemical equilibrium providing a consistent and convenient alternative to derivations based on direct employment of the canonical partition-functions. Whereas the latter become more complex and time-consuming with increased number of molecules, the ECDE-based computations are equally efficient for small as well as large numbers of nanoconfined reacting molecules. The ECDE methodology introduced here is confirmed by a complete agreement with partition-function computations. In addition, the new approach is applied to nanoconfined adsorption.
