Development of transferrable forcefields for simulating extreme conditions environments

开发用于模拟极端条件环境的可转移力场

• 批准号: 2784842
• 金额: --
• 依托单位: University of Edinburgh
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2784842
• 关键词: Development; transferrable; forcefields; simulating; extreme

In the course of the project, I will develop forcefields for increasingly complex chemical species, starting with monoatomic ones (nobles gases - Kr), diatomic ones (O2), culminating in small molecules (CH4). I will investigate targeted descriptor selection and the impact of pair, 3-body and many-body correlation descriptors on the accuracy and computational efficiency of the potentials, and if and how the inclusion or exclusion of such terms impacts a given models ability to describe fluid and solid phases. A special case will be testing for possible trade-offs between increasing accuracy of prediction in one phase (e.g. liquid) at the expense of losing accuracy for another phase (e.g. solid phases or solid-solid transitions).

在该项目过程中，我将为日益复杂的化学物质开发力场，从单原子物质（稀有气体 - Kr）开始，双原子物质（O2），最终形成小分子（CH4）。我将研究目标描述符的选择以及对、三体和多体相关描述符对势的准确性和计算效率的影响，以及包含或排除这些术语是否以及如何影响给定模型描述流体和固相的能力。一种特殊情况是测试提高一相（例如液体）预测精度与损失另一相（例如固相或固-固转变）精度之间可能的权衡。