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将粗力与过渡路径采样进行平面接口的气酸盐核化比较:关于时间逆向对称性的评论

Matthew R Walsh¹

¹Equation 1 LLC, Mishawaka, IN 46545, USA. walsh.in@proton.me.

Physical chemistry chemical physics : PCCP

|January 12, 2024

概括

由于不可逆转性,过渡路径采样 (TPS) 可能无法准确捕获固体核化机制. 像前向流量采样这样的替代方法更适合研究核化,特别是临界前行为.

科学领域:

物理化学物理化学
材料科学材料科学材料科学
计算化学计算化学

背景情况:

流体到固体核化是一种使用罕见事件方法研究的关键现象.
过渡路径采样 (TPS) 是研究核化路径的常用技术.

研究的目的:

质疑TPS用于确定固体核化机制,特别是临界前行为的适用性.
为了比较原力水合物核化与水合物核化的TPS.

主要方法:

对过渡路径采样 (TPS) 和气体酸盐核化模拟文献的审查.
将原力水合物核化模拟与TPS模拟进行比较.

主要成果:

尽管TPS在相位空间探索和自由能量计算方面的优势,但由于固有的不可逆转性,它可能无法准确地确定固体核化机制.
武力模拟结果比TPS更多的晶体轨迹,可能是由于水合物核化的不可逆性影响TPS前临界行为分析.

结论:

固体核的固有时间逆转不对称性引起了人们对TPS适合研究其机制的担忧,特别是临界前阶段.
只有前进的分裂和拉切方法提供了优势,因为它不需要核化机制研究的时间逆向对称性.

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