Theory and simulation of soft condensed matter.

分子和粒子聚集在一起的方式对它们的运动方式、热力学和机械性能以及控制它们形成的复杂结构的类型有重大影响。例如，一些液体可以冻结成许多不同的晶体，颗粒的排列在决定在不同的条件下形成哪种晶体方面起着重要的作用。将粒子挤在一起也可以改变材料内部的动力学，导致粒子为了扩散而重新排列，直到它们最终被动力学捕获，形成具有自己有趣机械特性的无定形玻璃或凝胶。******我们研究的主要目标是了解分子和粒子之间的相互作用，在局部包装约束方面，如何产生这种不同范围的行为，并确定控制材料如何形成复杂结构的基本原理。为了实现这一目标，我们开发和使用各种理论工具，包括分子模拟，并研究简单的模型系统，旨在捕捉实验研究的材料的关键特性。******本提案中的研究探讨了局部填料如何控制纳米级系统中的结构和动力学。我们研究纳米颗粒系统中玻璃的形成与体积的不同，以帮助理解在大气中形成的玻璃状气溶胶的特性，并确定决定这些气溶胶如何以及何时吸收水分的因素。我们还研究了纳米尺度的粒子约束如何导致不寻常结构的形成，如复杂的螺旋，这在体中是不稳定的。最后，我们探讨了在成核过程中的小波动中的包装排列如何影响结晶过程中的多态性选择，重点是了解这如何影响我们结晶蛋白质的能力。******本课程的学员将接触到最先进的理论和计算技术，并获得国际公认的高性能计算资源。这有助于培养他们在材料科学、数学建模和计算机编码方面的技能，为他们未来在不同领域的工作做好准备。

The way molecules and particles pack together has a significant impact on the way they move, their thermodynamic and mechanical properties, as well as controlling the types of complex structures that they form. For example, some liquids can freeze to many different crystals and particle packing arrangements play an important role in determining which crystal actually forms as the conditions vary. Jamming particles together can also change the dynamics within a material, causing particles to rearrange cooperatively in order to diffuse, until they eventually become kinetically arrested to form amorphous glasses or gels that have their own interesting mechanical properties. ******The primary goal of our research is to understand how the interactions between molecules and particles, in terms of local packing constraints, give rise to this diverse range of behaviours and to determine the fundamental principles that govern how materials form complex structures. To achieve this, we develop and use a variety of theoretical tools, including molecular simulation, and study simple model systems designed to capture the key properties of materials studied by experiment. ******The research in this proposal examines how local packing controls structure and dynamics in nanoscale systems. We study how glass formation in nanoparticle systems differs from the bulk to help understand the properties of glassy aerosols that form in the atmosphere, and identify the factors that determine how and when these aerosols take up water. We also study how the nanoscale confinement of particles can lead to the formation of unusual structures, such as complex helices, that are not stable in the bulk. Finally, we explore how packing arrangements within the small fluctuations involved in nucleation can influence polymorph selection during crystallization, focusing on understanding how this impacts our ability to crystallize proteins.******Trainees in this program are exposed to state of the art theoretical and computational techniques and have access to internationally recognized high performance computing resources. This helps them develop skills in material science, mathematical modelling and computer coding that prepares them for future jobs in a diverse range of fields.