Multi-scale Modeling of Soft Materials and Interfaces

软材料和界面的多尺度建模

• 批准号: CRC-2021-00023
• 负责人: Tang, Tian
• 金额: $ 14.57万
• 依托单位: University of Alberta
• 依托单位国家: 加拿大
• 项目类别: Canada Research Chairs
• 财政年份: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=760076
• 关键词: Multi; scale; Modeling; Soft; Materials

Dr. Tian Tang has proposed a research program that aims at advancing the understanding and application of soft materials and interfaces. Soft materials such as polymers, and interfaces such as those in emulsions are ubiquitous, and they govern many phenomena in life science and engineering applications. Soft materials are being designed to provide a wide range of solutions, for example, to achieve targeted interactions in pharmaceutics, enable flexible robotics and electronics, and facilitate human-machine interfacing. Solid-solid, liquid-liquid and solid-liquid interfaces are crucial in the development of adhesives, drug or cosmetic suspensions, and other colloidal processes. However, they can also cause serious industrial problems such as costly challenges in crude oil and wastewater treatments. Performances of soft materials and interfaces are complex-determined by both interactions between constituting molecules at the microscopic scale and their collective behaviors that render macroscopic functions. The overarching goal of this program is to achieve systematic design of advanced soft materials with desired bulk and interfacial properties. This will be accomplished by developing theoretical models, methods and tools that allow for multi-scale material characterization which in turn, will enable modulation of the material behavior by microscopic precise engineering.The proposed program will focus on three themes: 1) molecular binding, aggregation and assembly; 2) advanced polymers; and 3) interfaces in colloidal systems. Modeling methods across different scales will be employed and integrated, including quantum mechanics, molecular mechanics, coarse-grained and continuum levels. While macroscopic experiments and models can describe phenomenological response of soft materials and interfaces, they lack clear interpretations. Meanwhile molecular models can capture fine details of the interactions but are limited in both length and time scales. Dr. Tang will address this dilemma by linking molecular-level knowledge to the design of materials and interfaces in meso- and macroscopic applications. Striking a balance between basic science and applied research, this program will contribute to several important fields that impact health, nanotechnology, energy and environment. Tools created from the program, in the forms of model libraries, mathematical solutions and numerical codes, will bring long-term benefits to the broad materials research community.

唐田博士提出了一个研究项目，旨在促进对软材料和界面的理解和应用。软材料如聚合物和界面如乳剂是无处不在的，它们控制着生命科学和工程应用中的许多现象。软材料被设计为提供广泛的解决方案，例如，在制药中实现有针对性的相互作用，使柔性机器人和电子成为可能，并促进人机界面。固体-固体、液体-液体和固体-液体界面在粘合剂、药物或化妆品悬浮液和其他胶体过程的开发中至关重要。然而，它们也可能导致严重的工业问题，例如原油和废水处理中成本高昂的挑战。软材料和界面的性能是复杂的，由构成分子在微观尺度上的相互作用和它们呈现宏观功能的集体行为决定。该计划的总体目标是实现具有所需体积和界面特性的先进软材料的系统设计。这将通过开发理论模型、方法和工具来实现，这些模型、方法和工具允许多尺度材料表征，从而通过微观精确工程来调节材料行为。该计划将重点关注三个主题：1)分子结合、聚集和组装；2)高级聚合物；3)胶体系统中的界面。将采用和整合不同尺度的建模方法，包括量子力学、分子力学、粗粒度和连续体水平。虽然宏观实验和模型可以描述软材料和界面的现象学响应，但缺乏明确的解释。同时，分子模型可以捕捉到相互作用的精细细节，但在长度和时间尺度上都是有限的。唐博士将通过将分子水平的知识与中观和宏观应用中的材料和界面设计联系起来，解决这一难题。在基础科学和应用研究之间取得平衡，该项目将为影响健康、纳米技术、能源和环境的几个重要领域做出贡献。从程序中创建的工具，以模型库，数学解决方案和数字代码的形式，将为广泛的材料研究界带来长期利益。