Silva Fernandes Fernando M S
Centro de Química Estrutural, Institute of Molecular Sciences, Departamento de Química e Bioquímica, Faculdade de Ciências, Universidade de Lisboa, 1749-016 Lisboa, Portugal.
Entropy (Basel). 2025 May 27;27(6):565. doi: 10.3390/e27060565.
This paper concerns interactive Monte Carlo simulations for adiabatic ensembles and a genetic algorithm to research and educational contexts. In the Introduction, we discuss some concepts of thermodynamics, statistical mechanics and ensembles relevant to molecular simulations. The second and third sections of the paper comprise two programs in JavaScript regarding () argon in the grand-isobaric ensemble focusing on the direct calculation of entropy, vapor-liquid equilibria and radial distribution functions and () an ideal system of quantized harmonic oscillators in the microcanonical ensemble for the determination of the entropy and Boltzmann distribution, also including the definition of Boltzmann and Gibbs entropies relative to classical systems. The fourth section is concerned with a genetic algorithm program in Java, as a pedagogical alternative to introduce the Second Law of Thermodynamics, which summarizes artificial intelligence methods and the cumulative selection process in biogenesis.
本文涉及用于绝热系综的交互式蒙特卡罗模拟以及一种遗传算法，适用于研究和教育场景。在引言部分，我们讨论了一些与分子模拟相关的热力学、统计力学和系综的概念。本文的第二和第三部分包含两个用JavaScript编写的程序，一个是关于巨等压系综中的氩气，重点是熵、气液平衡和径向分布函数的直接计算；另一个是关于微正则系综中量子化简谐振子的理想系统，用于确定熵和玻尔兹曼分布，还包括相对于经典系统的玻尔兹曼熵和吉布斯熵的定义。第四部分涉及一个用Java编写的遗传算法程序，作为引入热力学第二定律的一种教学替代方法，该程序总结了人工智能方法和生物发生中的累积选择过程。
