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

胶体-聚合物系统，它提供了调整粒子间相互作用的范围，是基础科学和配方工程的兴趣。这些系统相比，硬球胶体，显示出更复杂的相行为，并说明在亚稳态的存在下的相变动力学的重要性。此外，胶体聚合物体系在化妆品和个人护理制剂中具有广泛的应用，其中产品的保质期和流变性是关键的。因此，了解胶体聚合物体系的基本原理是许多消费品的知情配方的关键。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特别相关。虽然计算机模拟研究已经成为解决这些问题的一种有用的手段，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进步，特别是在调查这些软材料的流变学的背景下。目的和目标这个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的能力。聚合物系统，与定制的微观结构和工业相关的流变学，并预测其稳定性。本项目的主要目标是将这些软物质系统的微观结构与粘弹性响应联系起来，并探索设计具有新粘弹性特性的软材料的前景。研究方法的新奇为此，本项目将采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）模拟技术已成为一个有用的介观尺度的计算工具，用于研究颗粒悬浮液的流变性的优势，它提供了一个明确的溶剂描述中涉及的空间和时间尺度的治疗。DPD模拟技术将支持新的计算平台，我们的目标是开发多尺度建模。方法的发展将寻求参数化，以允许真实的系统的代表性。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。潜在影响该项目将导致设计具有定制微观结构和流变学的软材料的能力，这将对工业相关消费品的知情配方产生重大影响。该研究计划将培养博士生在软物质的广泛的跨学科领域，学生将开发国家的最先进的计算方法的专业知识，由统计力学的理论框架为基础，一般研究软物质，特别是胶体聚合物系统。经过培训的个人也将具有巨大的价值，以满足熟练的研究人员在建模和计算领域的需求，如宝洁公司，联合利华，英国石油公司，壳牌和许多其他行业，其中胶体科学有很强的基础。调整EPSRC的战略和研究领域目前的项目是在复杂流体和流变学的研究领域，这是至关重要的英国的配方能力。该项目福尔斯属于EPSRC的主题-制造未来-的职权范围，并支持最近的知情制定倡议。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.