Modelling Flow and Crystalisation in Polymers Developing Molecular Models and Simulations: Polymer Dynamics and Phase Transitions

在这篇论文中，我们的目标是通过开发分子模型和模拟聚合物动力学和相变，使用一系列的分析，数值和随机技术，进一步发展的理解聚合物结晶。由于聚合物由长链分子组成，因此聚合物动力学中出现复杂性，并且利用捕获这些链之间的相互作用的模型导致聚合物流变学领域特有的性质。许多聚合物流体在冷却时结晶，这是它们与简单流体共有的特征，但结晶过程本身是显著不同的，因为它受到组成链连接方式的影响，导致许多无法解释的现象。此外，如果将聚合物流体置于流动下，则聚合物结晶的容易程度和所得晶体内的聚合物链的排列可以有很大不同。这种成核机制还没有很好地理解，因此，聚合物结晶的领域将受益于模型的创建，包括聚合物的不寻常的行为。

In this thesis we aim to further develop the understanding of polymer crystallisation by developing molecular models and simulations for polymer dynamics and phase transitions using a range of analytical, numerical and stochastic techniques. Complexities arise in polymers dynamics since polymers are composed of long chain molecules, and utilising models that capture interactions between these chains leads to properties that are unique to the field of polymer rheology. Many polymer fluids crystallise when cooled, a feature that they share with simple fluids, but the crystallisation process itself is significantly different as it affected by the way the constituent chains are connected, leading to a multitude of unexplained phenomena. Furthermore, if a polymer fluid is placed under flow, both the ease with which the polymer crystallises and the arrangement of the polymer chains within the resulting crystal can differ greatly. This nucleation mechanism is not very well understood, and thus the area of polymer crystallisation would benefit from the creation of models that incorporate the unusual behaviour of polymers.