Experimental Studies to Understand Solvents and Solvation

溶剂和溶剂化在许多自然和工业过程中起着关键作用，从简单分子的溶解，到蛋白质折叠和分子识别，再到胶体稳定性和受限流体的相行为等基本问题。在这些系统中，观察到的性质通常来自于短程分子间相互作用和远程协同效应之间的微妙平衡，例如双电层力和熵驱动的疏水性。因此，这类系统的材料表征的主要挑战之一是在很宽的长度和时间尺度范围内获得对结构和动力学的详细了解。这个项目的目的就是解决这个问题。该学生将结合小角和广角中子和x射线衍射，提供一系列环境和系统中极性液体结构的连贯图像。光谱散射方法也将用于探测分子动力学和长时间扩散。该项目的一个关键要素是需要应用和开发基础数据分析和建模协议，使我们能够从微观到中观的制度。这将涉及基于集成的分子模拟方法和粗粒度模型拟合的结合。实验将在ISIS设施（卢瑟福阿普尔顿实验室，RAL）和其他中心中子和x射线散射设施进行。此外，我们将使用一系列内部设备，包括SAXS和量热仪。特别感兴趣的系统包括简单的极性溶质和水合物，粘土-水界面和插层，纳米颗粒溶剂化和溶解，以及电子溶剂化和离域。该项目将包括在RAL实习。

Abstract Solvents and solvation play a key role in many natural and industrial processes, ranging from the dissolution of simple molecules, through to protein folding and molecular recognition, and on to fundamental problems such as colloidal stability and the phase behaviour of confined fluids. In these systems the observed properties often arise from a subtle balance between short-range intermolecular interactions and longer-range cooperative effects, for example electric double-layer forces and entropically driven hydrophobicity. One of the main challenges in the materials characterisation of such systems is therefore to obtain a detailed understanding of the structure and dynamics over a very wide range of length- and time-scales. The aim of this project is to address this problem. The student will combine small- and wide-angle neutron and X-ray diffraction, to provide a coherent picture of the structure of polar liquids in a range of environments and systems. Spectroscopic scattering methods will also be used to probe the molecular dynamics and longer-time diffusion. A key element of the project is the need to apply and develop the underlying data analysis and modelling protocols, to allow us to cross from the microscopic to mesoscopic regimes. This will involve a combination of ensemble-based molecular simulation methods and coarser grained model fitting. Experiments will be conducted at the ISIS Facility (Rutherford Appleton Laboratory, RAL) and other central neutron and X-ray scattering facilities. In addition, we will use a range of in-house equipment, including SAXS and calorimetry. Systems of particular interest include simple apolar solutes and hydrates, clay-water interfaces and intercalates, nanoparticle solvation and dissolution, and electron solvation and delocalisation. The project will include a placement at RAL.