Yu, Xiang. Multiscale computational methods to study the formation and flow of amphiphile-based colloidal particles. Retrieved from https://doi.org/doi:10.7282/t3-50ae-8q85
DescriptionColloids are defined as large insoluble particles uniformly suspended in a medium including gas, liquid, and solid. Different from atoms and small molecules, one interesting property of colloids is its collective behavior: a property that nano-scaled colloids exhibit as a result of colloidal self interaction and interaction with surrounding medium. It is believed that this property plays an important role in colloidal self-organize, sedimentation, phase segregation, as well as crystallization. Hollow nanostructures, such as vesicles, due to their stability, low toxicity, intracellular communication ability, and compatibility with human tissue, has gained considerable scientific interests as a type of potential drug delivery vehicle. Due to current lack of knowledge of stability of vesicles in microfluidic devices or in blood flow, first part of this study (Chapter 2) presents how nanoparticles behave by changing architecture and relative concentrations of the molecular species of the nanoparticles under various flow conditions using a simulation technique called DPD. The second part of this study (Chapter3 and 4) focus on implantation of a new multi-scale simulation technique in investigation of membrane systems. The hybrid lattice Boltzmann-molecular dynamics method (MDLBM) is able to capture molecular details of solutes and hydrodynamic interactions of fluid simultaneously, while saving computational time compared with traditional explicit solvent molecular dynamic methods. In Chapter 3, dynamics and mechanical properties of vesicles and bi-layers are tested and shown to be close to previous studies. In Chapter 4, current coupling scheme is modified and applied to study self-assembly process of lipids. Modified MDLBM algorithm is able to capture dynamical process of colloids, where the hydration shells are spontaneously replaced by interactions with other molecular species in solution, for example in processes encompassing aggregation or interfacial adsorption.