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.

唐天博士提出了一项研究计划，旨在促进对软材料和界面的理解和应用。聚合物等软材料和乳液等界面无处不在，它们控制着生命科学和工程应用中的许多现象。软材料的设计旨在提供广泛的解决方案，例如，实现制药领域的有针对性的相互作用、实现灵活的机器人和电子产品以及促进人机交互。固-固、液-液和固-液界面对于粘合剂、药物或化妆品悬浮液以及其他胶体过程的开发至关重要。然而，它们也可能造成严重的工业问题，例如原油和废水处理方面的成本高昂的挑战。软材料和界面的性能是复杂的，由微观尺度的构成分子之间的相互作用以及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。这将通过开发允许多尺度材料表征的理论模型、方法和工具来实现，这反过来又将能够通过微观精确工程调节材料行为。拟议​​的计划将重点关注三个主题：1）分子结合，聚合和组装； 2）先进聚合物； 3）胶体系统中的界面。将采用和集成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唯象响应，但它们缺乏明确的解释。与此同时，分子模型可以捕捉相互作用的精细细节，但在长度和时间尺度上都受到限制。唐博士将通过将分子级知识与介观和宏观应用中的材料和界面设计联系起来来解决这一困境。该项目在基础科学和应用研究之间取得平衡，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。该程序创建的工具，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。