Molecular Simulations of Additive Self-Assembly, Rheology, and Surface Adsorption in Complex Fluids

复杂流体中添加剂自组装、流变学和表面吸附的分子模拟

• 批准号: 2901619
• 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: 2024
• 资助国家: 英国
• 起止时间: 2024 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2901619
• 关键词: Molecular; Simulations; Additive; Self; Assembly

The project will involve using molecular-dynamics simulations to complement a broad programme of experimental work being carried out by Infineum UK Ltd and its network of academic collaborators at the Universities of Bristol, Cambridge, Leeds, and Warwick. Examples are as follows. (1) MD simulations of amphiphilic molecules and polymers adsorbed at solid-liquid interfaces, to complement neutron and X-ray reflectivity measurements carried out at Diamond Light Source and ISIS Neutron and Muon Source. (2) MD simulations of additive self-assembly, to complement small-angle neutron and X-ray scattering and rheological measurements. (3) MD simulations of asphaltene aggregation and dispersion, to complement small-angle neutron scattering measurements. All of the work will be underpinned by industrial engagement with Infineum, co-supervision by Professor Peter J. Dowding (Infineum), and regular interactions with Infineum's scientists and academic collaborators.

该项目将涉及使用分子动力学模拟来补充润英联英国有限公司及其在布里斯托尔大学、剑桥大学、利兹大学和华威大学的学术合作者网络正在进行的广泛实验工作计划。示例如下。 (1) 吸附在固液界面的两亲分子和聚合物的 MD 模拟，以补充在钻石光源和 ISIS 中子和 μ 子源进行的中子和 X 射线反射率测量。 (2) 添加剂自组装的 MD 模拟，以补充小角中子和 X 射线散射以及流变测量。 (3) 沥青质聚集和分散的MD模拟，以补充小角中子散射测量。所有工作都将得到与润英联工业界的合作、Peter J. Dowding 教授（润英联）的共同监督以及与润英联科学家和学术合作者的定期互动的支持。