PHAST-MBD:在PHAST 2.0潜力中实现多体分散,对高贵气体的结果
Matthew Mostrom1, Adam Hogan1, Logan Ritter1
1Department of Chemistry, North Carolina State University, Raleigh, North Carolina 27695, United States.
PHAST-MBD力场准确地模拟了稀有气体的行为,包括液体和超临界流体. 这种新模型解释了多体分散相互作用,在高压下表现优于传统的对潜力.
科学领域:
- 计算化学是一种计算化学.
- 凝聚物质物理学 凝聚物质物理学
- 材料科学 是一种材料科学.
背景情况:
- 现有的力场在高压下与排斥-分散相互作用作斗争.
- 对缩相来说,准确地建模范德瓦尔斯的吸引力至关重要.
- 多体分散效应对当前的分子建模潜力具有挑战性.
研究的目的:
- 评估PHAST-MBD力场用于模拟稀有气体系统.
- 研究多体分散相互作用在液体和超临界状态中的影响.
- 评估PHAST-MBD与广泛压力范围内的实验数据的性能.
主要方法:
- 利用了PHAST-MBD实证力场,结合了多体分散校正.
- 研究了液体和超临界,,克里普顿和.
- 将计算的密度与各种压力的实验数据进行比较.
主要成果:
- 对于稀有气体,PHAST-MBD准确地复制了实验密度.
- 传统的对电位在高压和高密度下表现出系统性故障.
- 实力场在排斥-分散相互作用主导的系统中表现出有效性.
结论:
- PHAST-MBD为实证潜能提供了一个物理动机的方法,准确地捕捉气相相互作用.
- 包含明确的多体分散对于高压凝聚相模拟至关重要.
- 未来的工作将探索混合方法,将PHAST对相互作用与合双极法相结合,用于多体效应.
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