Multiscale Modelling of Colloid-Polymer Systems for Novel Vi scoelastic Materials

上下文胶体-聚合物系统提供了调节颗粒间相互作用的范围，对基础科学和配方工程都很感兴趣。与硬球胶体相比，这些体系表现出更复杂的相行为，说明了在存在亚稳态的情况下相变动力学的重要性。此外，胶体聚合物系统在化妆品和个人护理配方中得到了广泛的应用，在这些配方中，产品的保质期和流变性至关重要。因此，了解胶体-聚合物系统的基本原理是许多消费品知情配方的关键。从这些角度来看，与胶体-聚合物体系的稳定性和机械性能有关的问题具有特别的相关性。虽然计算机模拟研究已经成为解决这些问题的有用手段，作为理论和实验的补充，但问题所涉及的长度和时间尺度需要进一步的方法学进步，特别是在研究这些软材料的流变学的背景下。目的和目标本博士项目的目的是开发一个新的计算平台，以进一步提高我们合理设计胶体聚合物体系的能力，使其具有量身定做的微观结构和工业相关的流变性，并预测其稳定性。这个项目的主要目标是将微观结构与这些软物质系统的粘弹性响应联系起来，并探索设计具有新型粘弹性特性的软材料的前景。研究方法的新颖性为此，该项目将使用先进的模拟技术和多尺度建模来研究这些多组分系统的结构、动力学和粘弹性特性。耗散粒子动力学(DPD)模拟技术已成为研究颗粒悬浮液流变性的一种有用的中尺度计算工具，因为它在处理显式溶剂描述所涉及的空间和时间尺度方面具有优势。DPD模拟技术将为我们旨在开发的用于多尺度建模的新型计算平台奠定基础。方法论的发展将寻求参数化，以允许表示真实的系统。该计算平台的应用将为具有新型粘弹性的软垫材料的配方提供信息。潜在影响该项目将使设计具有量身定制的微观结构和流变性的软材料的能力成为可能，这将对工业相关消费品的知情配方产生重大影响。该研究计划将培训博士生在软物质的广泛跨学科领域，学生将发展最先进的计算方法的专业知识，以统计力学的理论框架为基础，研究一般的软物质，特别是胶体-聚合物系统。受过培训的人员还将具有巨大的价值，以满足宝洁、联合利华、英国石油公司、壳牌和许多其他行业在建模和计算领域的熟练研究人员的需求，这些行业拥有坚实的胶体科学基础。与EPSRC的战略和研究领域保持一致目前的项目是复杂流体和流变学的研究领域，这对英国的配方能力至关重要。这个项目属于EPSRC的主题--制造未来，并支持最近关于知情制定的倡议。事实上，配方是创新英国高价值制造战略中确定的22个优先事项之一。

ContextColloid-polymer systems, which offer the scope for tuning inter-particle interactions, are of interest for both fundamental science and formulation engineering. These systems, compared to hard-sphere colloids, display a more complex phase behaviour, and illustrate the importance of the kinetics of phase transitions in the presence of metastable states. Moreover, colloid-polymer systems find wide applications in cosmetic and personal care formulations, where the shelf life and rheology of the products are critical. Understanding the fundamentals of colloid-polymer systems thus holds the key to informed formulation of many consumer products. From these perspectives, the questions pertinent to the stability and mechanical properties of colloid-polymer systems are of particular relevance. Although computer simulation studies have become a useful means, complementary to theory and experiment, to address these questions, the length and time scales involved in the problem demand further methodological advances, especially in the context of investigating the rheology of these soft materials.Aim and objectivesThe aim of this PhD project is to develop a novel computational platform to further our capability of rationally designing colloidal-polymer systems, with tailored microstructure and rheology of industrial relevance, and forecasting their stability. The major objectives of this project are to relate microstructure to viscoelastic response of these soft matter systems and to explore the prospects for designing soft materials with novel viscoelastic properties.Novelty of the research methodologyTo this end, the project will employ advanced simulation techniques and multiscale modelling to investigate the structure, dynamics and viscoelastic properties of these multicomponent systems. The dissipative particle dynamics (DPD) simulation technique has emerged as a useful mesoscale computational tool for investigating the rheology of particulate suspensions for the advantages it offers in the treatment of spatial and temporal scales involved in an explicit solvent description. The DPD simulation technique will underpin the novel computational platform that we aim to develop for multiscale modelling. The methodological development will seek parameterisation to allow representation of real systems. The applications of this computational platform will inform formulation of soft mat materials with novel viscoelastic properties.Potential impact The project will result in an enabling capability of designing soft materials with tailored microstructure and rheology, which will have strong implications for informed formulation of consumer products of industrial relevance. The research programme will train the PhD student in the broad interdisciplinary field of soft matter and the student will develop expertise in state-of-the-art computational methods, underpinned by the theoretical framework of statistical mechanics, to study soft matter in general, and specifically colloid-polymer systems. The trained individual will be of immense value also to meet the demand of skilled researchers in the area of modelling and computation at industries such as Procter & Gamble, Unilever, BP, Shell and many others, where colloid science has a strong base.Alignment to EPSRC's strategies and research areasThe present project is in the research area of complex fluids and rheology, which is crucial for the UK's formulation capability. This project falls within the remit of the EPSRC's theme, manufacturing the future, and supports recent initiatives for informed formulation. In fact, formulation is one of the 22 priorities identified in the Innovate UK High Value Manufacturing strategy.