Developing Accurate Structural Models and Transferable Potentials for Multicomponent Glasses using Dissolve.

使用 Dissolve 为多组分玻璃开发准确的结构模型和可转移势。

• 批准号: 2738114
• 金额: --
• 依托单位: University of Nottingham
• 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-2738114
• 关键词: Developing; Accurate; Structural; Models; Transferable

Dissolve is a new code for simulating and interrogating total scattering data. It implements and builds upon the methodology of Empirical Potential Structure Refinement (EPSR) to provide next-generation simulation of multi-scale systems. However, while EPSR is used widely by the liquids community, it has not been extensively taken up by glass researchers. This PhD project will focus on adapting the code for Dissolve to improve its suitability for use by glass scientists, to better support the glass research program at ISIS.

Dissolve是一种新的用于模拟和查询全散射数据的程序。它实现并建立在经验势结构细化（EPSR）的方法之上，以提供多尺度系统的下一代模拟。然而，虽然EPSR被液体社区广泛使用，但它尚未被玻璃研究人员广泛采用。这个博士项目将专注于调整溶解代码，以提高其适用于玻璃科学家，以更好地支持ISIS的玻璃研究计划。