Formulation Behaviour at Complex Liquid-Solid Interfaces

博士生将专注于技术的开发和应用，这些技术可以快速建立、模拟和准确测量与工业相关配方和表面的行为相关的分子-表面相互作用。这将提供对复杂流体在固体界面上的行为的洞察，从微观(被吸附流体的结构属性)到宏观属性(吸附等温线和吸附热)。特别是，我们的目标是开发对表面活性剂、溶剂和表面的准确描述，以定量预测各种条件下的吸附等温线。具体挑战包括：在粗粒模型中加入特定的相互作用和表面缺陷，以捕捉原子尺度的影响；以及使用这些模型执行足够大的模拟，以便能够以实际浓度考虑配方的所有相关成分。拟议的工作将集中在铁和氧化铁表面的胺基表面活性剂配方上。胺基表面活性剂配方被广泛用于缓蚀、防止金属表面污垢、改善表面润滑性以及用作织物柔软剂。铁和氧化铁表面在建筑材料、加工设备和机械中普遍存在。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(英飞凌/路博润)，再到化学品(阿克苏诺贝尔)和快速消费品(联合利华)。特别是，这将使他们能够更深入地了解其产品在目标表面上的吸附机理，以及配方的变化将如何影响其产品的性能。建议项目概要该项目将涉及三个方面：1.数据收集：由曼彻斯特拉大学牵头。从文献和Siperstein Groupb的实验合作者收集基于胺的表面活性剂配方、铁和氧化铁表面的数据；以及相关的吸附等温线。评估数据的质量，以便为模型开发中使用的数据集提供信息。模型开发和参数化：由IBM Research Uka领导。胺基表面活性剂在本体液体中的力场参数化。铁基表面分子-表面相互作用的力场参数化3。研究复杂表面的方法和验证：由曼彻斯特大学和IBM Uka研究院领导。建立复杂铁和氧化铁表面形态模型的算法b。在存在复杂表面的情况下对配方进行模拟，重点研究竞争吸收的机制。根据实验数据对结果进行验证

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