An integrated approach to modeling and simulations of complex fluids of microstructures

WangDMS-0605029研究人员将多尺度建模、分析和计算相结合，研究了各种各向异性微结构的聚合物液体。聚合物液体的微观结构由各向异性聚合物和纳米颗粒组成，它们的构型、构象、刚性/柔性和化学性质与材料中的其他成分以及宏观流场相互作用，影响分子尺度或纳米尺度的取向，从而控制材料的最终性能特性。该项目的目标之一是研究宏观流场如何与复杂流体的微观结构相互作用，产生新的介观形态，并最终在宏观水平上影响流体的流变性和材料性质。其他目标包括研究各种分子几何结构如何影响宏观材料和流变学性质、相变和介观结构改革、双向液晶聚合物中的波传播，以及聚合物材料和纳米复合材料的外场辅助流动加工。研究人员开发了最先进的多尺度理论和模型来研究液晶聚合物和聚合物-纳米颗粒复合材料的材料和流变性，以及它们在不同加工条件下的流体动力学。该项目是由纳米材料和纳米技术的新发现和新兴应用推动的。对新材料和新加工方法的良好理解不仅促进了科学的发展，而且对材料和纳米技术的工业应用也有影响。

WangDMS-0605029 The investigator combines multiscale modeling, analysis, andcomputation to study a variety of polymeric liquids ofanisotropic microstructures. The microstructure of thesepolymeric liquids consists of anisotropic polymers andnanoparticles whose configuration, conformation,rigidity/flexibility, and chemical properties interact with theother constituents in the materials as well as the macroscopicflow field to effect molecular scale or nanoscale alignment thatcontrols the ultimate performance properties of the materials. One of the goals of the project is to study how the macroscopicflow field interacts with the micro-structure of the complexfluids, leading to novel mesoscale morphology, and ultimatelyinfluences the rheological as well as the material properties atthe macroscopic level. Other goals include studying how variousmolecular geometries affect macroscopic material and rheologicalproperties, phase transitions, and mesoscopic structureformation, wave propagation in biaxial liquid crystallinepolymers, and external field assisted flow processing ofpolymeric materials and nanocomposites. The investigator develops state-of-the-art multiscaletheories and models to study material and rheological propertiesof liquid crystalline polymers and polymer-nanoparticlecomposites and their fluid dynamics in various processingconditions. The project is motivated by new discoveries andemerging applications in nanomaterials and nanotechnologies. Agood understanding of the new materials and new processingmethods not only advances science, but also has implications forindustrial applications in materials and nanotechnology.