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 是用于模拟和询问总散射数据的新代码。它实现并建立在经验势结构细化 (EPSR) 方法的基础上，提供下一代多尺度系统仿真。然而，虽然 EPSR 被液体界广泛使用，但玻璃研究人员尚未广泛采用。该博士项目将侧重于调整 Dissolve 代码，以提高其对玻璃科学家使用的适用性，从而更好地支持 ISIS 的玻璃研究项目。