Formulation Behaviour at Complex Liquid-Solid Interfaces

复杂液固界面的配方行为

• 批准号: 2155237
• 金额: --
• 依托单位: University of Manchester
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2019
• 资助国家: 英国
• 起止时间: 2019 至 无数据
• 项目状态: 已结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2155237
• 关键词: Formulation; Behaviour; Complex; Liquid; Solid

The PhD studentship will focus on the development and application of techniques that can rapidly setup, simulate, and accurately measure molecule-surface interactions related to the behaviour of industrially relevant formulations and surfaces. This will provide insight into the behaviour of complex fluids at solid interfaces, from microscopic (structural properties of the adsorbed fluid) to the macroscopic properties (adsorption isotherms and heats of adsorption). In particular, we aim to develop accurate descriptions of the surfactants, solvents and surfaces to quantitatively predict adsorption isotherms in a wide range of conditions. Specific challenges include incorporating specific interactions and surface defects in coarse grained models to capture atomistic-scale effects; and executing sufficiently large-scale simulations with these models so all relevant components of the formulation can be accounted for at realistic concentrations. The proposed work will focus on amine-based surfactant formulations on iron and iron oxide surfaces. Amine-based surfactant formulations are widely used for corrosion inhibition applications, to prevent fouling of metal surfaces, improve lubrication of surfaces, and as fabric softening agents. Iron and iron oxide surfaces are ubiquitous in construction materials, processing equipment and machinery. Therefore, the outcomes of this work will be relevant to a wide range of industries, from oil and gas (BP), to lubricants (Infineum/Lubrizol), to chemicals (AkzoNobel) and fast-moving consumer goods (Unilever). In particular, it would enable them to gain deeper insight into the mechanisms of the adsorption of their products onto target surfaces and how changes in formulation would impact their products performance. Proposed Project Outline The project will involve three tracks 1. Data Collection: Led by University of Manchestera. Collection of data for, amine-based surfactant formulations, iron and iron oxide surfaces; and relevant adsorption isotherms, from literature and experimental collaborators of Siperstein Groupb. Appraisal of quality of data to inform the data- sets to be used in model development2. Model development and parameterisation: Led by IBM Research UKa. Force-field parameterisation of amine-based surfactants in bulk liquidb. Force-field parameterisation of molecule-surface interactions for iron-based surfaces3. Methods for investigating complex surfaces and validation: Led by University of Manchester and IBM Research UKa. Development of algorithms to model complex iron and iron-oxide surface morphologiesb. Simulation of formulations in the presence of complex surfaces, with a focus on examining the mechanisms of competitive absorptionc. Validation of results against experimental data

博士生将专注于技术的开发和应用，这些技术可以快速设置，模拟和准确测量与工业相关配方和表面行为相关的分子-表面相互作用。这将提供洞察复杂流体在固体界面的行为，从微观（吸附流体的结构特性）到宏观特性（吸附等温线和吸附热）。特别是，我们的目标是开发准确的描述的表面活性剂，溶剂和表面定量预测吸附等温线在广泛的条件。具体的挑战包括在粗粒度模型中纳入特定的相互作用和表面缺陷，以捕获原子级效应;并使用这些模型执行足够大规模的模拟，以便在实际浓度下考虑配方的所有相关成分。拟议的工作将集中在基于胺的表面活性剂配方的铁和氧化铁表面。基于胺的表面活性剂制剂广泛用于腐蚀抑制应用，以防止金属表面结垢，改善表面润滑，以及作为织物软化剂。铁和氧化铁表面普遍存在于建筑材料、加工设备和机械中。因此，这项工作的成果将与广泛的行业相关，从石油和天然气（BP）到润滑油（Infineum/Lubrizol），再到化学品（阿克苏诺贝尔）和快速消费品（联合利华）。特别是，它将使他们能够更深入地了解其产品吸附到目标表面上的机制，以及配方的变化如何影响其产品性能。建议的项目大纲该项目将涉及三个轨道1.数据收集：由曼彻斯特大学牵头。收集基于胺的表面活性剂制剂、铁和氧化铁表面的数据;以及来自Siperstein Groupb的文献和实验合作者的相关吸附等温线。评估数据质量，为模型开发中使用的数据集提供信息2。模型开发和参数化：由IBM Research UKa领导。大量液体中胺基表面活性剂的力场参数化。铁基表面分子-表面相互作用的力场参数化3。研究复杂表面和验证的方法：由曼彻斯特大学和IBM Research UKa领导。复杂铁和氧化铁表面形态模拟算法的开发。在复杂表面存在的情况下模拟配方，重点是研究竞争性吸收的机制c。根据实验数据验证结果