Computer simulation studies of crystallization in structured ternary fluids

结构三元流体结晶的计算机模拟研究

• 批准号: 2717178
• 金额: --
• 依托单位: Durham University
• 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-2717178
• 关键词: Computer; simulation; studies; crystallization; structured

Structured ternary fluids consist of two immiscible liquids: typically an oil and water, and a hydrotrope that is miscible with both liquids.Recent experimental work has revealed that these mixtures provide a controlled environment for crystallization, offering unique kinetics for nucleation and growth.In this project, computer simulations at the atomistic and coarse-grained levels will be used to provide insight into the thermodynamics and kinetics of crystallization in such fluids. This project will require both existing state-of-the art computational techniques and the development of specialized methodology. As well as rationalizing existing experimental observations, the project aims to develop a predictive framework for the control of crystallization.

结构化三元流体由两种不混溶的液体组成：通常是油和水，以及与这两种液体混溶的水溶助长剂。最近的实验工作表明，这些混合物提供了一个可控的结晶环境，为成核和生长提供了独特的动力学。在这个项目中，计算机模拟在原子和粗糙-颗粒级将用于提供对这种流体中结晶的热力学和动力学的了解。这个项目将需要现有的最先进的计算技术和专门的方法的发展。除了使现有的实验观察合理化之外，该项目还旨在开发一个控制结晶的预测框架。