Formulation Behaviour at Complex Liquid-Solid Interfaces

博士研究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行为相关的分子-表面相互作用。这将从微观（被吸附流体的结构特性）到宏观（吸附等温线和吸附热），深入了解复杂流体在固体界面上的行为。特别是，我们的目标是建立准确的描述表面活性剂，溶剂和表面，定量预测吸附等温线在广泛的条件下。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，以捕获原子尺度效应；用这些模型进行足够大规模的模拟，这样配方的所有相关成分都可以在实际浓度下得到解释。提出的工作将集中在铁和氧化铁表面的胺基表面活性剂配方。胺基表面活性剂配方广泛用于缓蚀应用，以防止金属表面的污垢，改善表面的润滑，并作为织物柔软剂。铁和氧化铁表面在建筑材料、加工设备和机械中无处不在。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）到润滑剂（Infineum/Lubrizol），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他们的产品在目标表面上的吸附机制，以及配方的变化如何影响他们的产品性能。建议项目大纲该项目包括三个轨道。数据收集：由曼彻斯特大学牵头。收集胺基表面活性剂配方、铁和氧化铁表面的数据；和相关的吸附等温线，来自文献和Siperstein group的实验合作者。评估数据的质量，以告知模型开发中使用的数据集。模型开发和参数化：由英国IBM研究院领导。胺基表面活性剂在散装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。研究复杂表面和验证的方法：由曼彻斯特大学和英国IBM研究院领导。模拟复杂铁和氧化铁表面形态的算法发展[j]。模拟配方在复杂表面的存在，重点是检查竞争吸收的机制。根据实验数据验证结果

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