多个集群和初始接口定位的相互作用用于晶体核化的前向流量采样模拟
Katarina E Blow1, Gareth A Tribello2, Gabriele C Sosso3
1Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, United Kingdom.
The Journal of chemical physics
|June 8, 2023
概括
前向流量采样 (FFS) 模拟用于晶核的模拟通过仔细选择参数来优化. 这项研究为一致和高效的FFS计算提供了指导方针,即使存在多个核.
科学领域:
- 计算物理 计算物理
- 材料科学 材料科学 材料科学
- 化学工程是化学工程的重要组成部分.
背景情况:
- 前向流量采样 (FFS) 是模拟融的晶体核形成的关键路径采样技术.
- 在FFS中,最大晶核的大小通常被用作顺序参数.
- 了解计算选择对于精确的FFS核化模拟至关重要.
研究的目的:
- 调查计算参数选择对前向流量采样 (FFS) 模拟的影响.
- 为执行结晶核的一致和高效的FFS模拟提供实用指南.
- 在FFS中分析多个晶核和有限尺寸效应的影响.
主要方法:
- 利用莱纳德-斯液体作为计算模拟的测试台.
- 量化了液体盆和第一个接口定位在订单参数空间中的影响.
- 分析了多个晶体集群及其合并对FFS结果的贡献,考虑到系统大小.
主要成果:
- 液体盆地和第一个接口的位置显著影响FFS结果的一致性.
- 虽然其他集群对初始流量有所贡献,但它们可以被忽略,以实现FFS计算的完全趋同.
- 观察到集群的合并,可能是通过在研究的超冷却水平的空间相关性来促进的.
结论:
- 制定了用于优化晶体核化研究中FFS模拟的实践指南.
- 证明了参数选择对于确保FFS结果一致性的重要性.
- 提供了对FFS处理多个核和有限尺寸效应的见解,适用于复杂的模型.
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