Multi-scale Modeling of Soft Materials and Interfaces

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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.