Theory and simulation of soft condensed matter.

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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.