一个有效的反应力场,没有明确的协调依赖性,用于研究致化学
Maxime Pouvreau1, Qing Guo2, Hsiu-Wen Wang3
1Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
The journal of physical chemistry letters
|July 20, 2023
概括
我们开发了一种新的反应力场 (RFF),用于更快的化学模拟. 这改进了RFF模型氧化在溶液中的核化,计算成本比ReaxFF低10倍.
科学领域:
- 计算化学是一种计算化学.
- 材料科学是一种材料科学.
- 化学工程是化学工程的组成部分.
背景情况:
- 与密度函数理论相比,反应力场 (RFF) 在复杂系统中提供了化学反应途径的有效采样.
- 提高RFF效率对于动态缓慢的系统至关重要,例如粘性和超缩溶液.
研究的目的:
- 提出一种新的RFF,以提高计算效率.
- 在氧化溶液中建模酸盐的反应性,重点是氧化核化.
主要方法:
- 通过省略显式原子协调依赖并使用一个小的参数集 (列纳德-斯,高斯,斯蒂林格-韦伯潜力) 开发了一个新的RFF.
- 使用AIMD模拟数据参数化了RFF.
- 验证了模型与实验辐射分布函数,寡合化自由能量概况和形成能量相对应.
主要成果:
- 新的RFF成功地模拟了酸的反应性和早期的Al (((OH) 3核化.
- 与ReaxFF相比,实现了一个数量级的计算成本降低.
- 根据实验数据和计算的热力学特性证明了验证.
结论:
- 开发的RFF提供了一个更有效的方法来模拟复杂的粘性系统中的化学反应.
- 这种方法对于工业加工非常重要,特别是对于理解核化现象.
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