Abstract

A technique for constructing force fields based on the use of genetic algorithms is proposed, which is aimed at parameterization of potentials intended for computer simulation of polyatomic nanosystems. To illustrate the proposed approach, a force field has been developed for modeling layered modifications of WS₂, including multi-walled nanotubes, the dimensions of which are beyond the capabilities of ab initio methods. When determining the potential parameters, layered polytypes of bulk crystals, monolayers, bilayers, and nanotubes of small diameters were used as calibration systems. The parameterization found was successfully tested on double-walled nanotubes, the structure of which was determined using density functional calculations. The obtained force field was used for the first time to model the structure and stability of achiral multi-walled nanotubes based on WS₂. The interwall distances obtained from the simulation are in good agreement with the results of recent measurements of these parameters for existing nanotubes.

中文翻译：

---

使用遗传算法推导多壁纳米管计算机模拟的力场。一、二硫化钨

 抽象的

提出了一种基于遗传算法构建力场的技术，旨在对用于多原子纳米系统计算机模拟的势进行参数化。为了说明所提出的方法，开发了一个力场来建模 WS ₂ 的分层修改，包括多壁纳米管，其尺寸超出了从头计算方法的能力。在确定电势参数时，使用块状晶体、单层、双层和小直径纳米管的层状多型体作为校准系统。所发现的参数化已成功在双壁纳米管上进行了测试，其结构是使用密度泛函计算确定的。所获得的力场首次用于基于WS ₂ 的非手性多壁纳米管的结构和稳定性建模。从模拟中获得的壁间距离与现有纳米管这些参数的最新测量结果非常一致。