CAREER: Efficient Simulation Methods for Colloidal Fluids

University Of Illinois At Urbana-Champaign, Urbana IL

Investigators

Abstract

This CAREER award supports computational and theoretical research on colloidal fluids and aims to bring new concepts to materials science education. The research component of the program aims to develop new methods that dramatically accelerate the simulation of thermodynamic and structural properties of colloidal fluids. Increased simulation efficiency will be exploited to eliminate a number of simplifications traditionally adopted in modeling colloidal fluids, including weak size asymmetry between the constituents, spherical particle shape, and isotropic potentials. This enables new physical insights in colloidal fluids. Effective interactions will be determined for colloidal systems that are currently inaccessible to simulation in order to uncover new mechanisms for colloidal stabilization. The effect of confined geometries and structured environments will be explored. The educational component of this program will broaden the materials science and engineering curriculum by introducing undergraduate students to simulation methods via hands-on computer experiments. The PI has initiated and developed a new course in which this approach will be used. The PI will collaborate with Clark Atlanta University (CAU) to enhance educational opportunities for minority students. The simulation course will also be taught on-line to students at CAU. One or two students will work with the PI as summer students, in order to gain research experience. The PI has extensive experience in high-school education and will develop and teach two interactive simulation modules, with an aim to introduce talented middle and high-school students to new areas in science and engineering. Both modules will be an integral part of yearly summer camps organized by the Women in Engineering program and the Office of Continuing Engineering Education of the College of Engineering at the University of Illinois. Intellectual merit: The cluster methods at the heart of the proposed research have been the goal of intense investigation over nearly two decades. The associated algorithms will accelerate, by orders of magnitude, the numerical simulation of broad classes of soft condensed-matter and biologically relevant systems. Colloidal fluids constitute an important starting point for developing nanostructured materials; experimental progress critically depends on understanding effective interparticle forces and their effect on structure and stability of the fluid. The research aims to elucidate the role of these effective pair potentials and involves collaboration with experimentalists. Broader impacts: The PI's simulation methods will enable the computational study of large classes of complex fluids, including colloidal suspensions, aqueous solutions, and glass-forming liquids. The simulation course will effectively integrate research and education. Current methods will be brought into the classroom, enabling undergraduate students to independently apply them. Making the course available to CAU broadens their engineering program, increases opportunities for underrepresented groups, and helps to create a more diverse graduate population and work force. The modules for middle- and high-school students aim to generate interest among female and minority students in new disciplines in science and engineering. %%% This CAREER award supports computational and theoretical research on colloidal fluids and aims to bring new concepts to materials science education. The research component of the program aims to develop new methods that dramatically accelerate the simulation of thermodynamic and structural properties of colloidal fluids. Increased simulation efficiency will be exploited to eliminate a number of simplifications traditionally adopted in modeling colloidal fluids, including weak size asymmetry between the constituents, spherical particle shape, and isotropic potentials. This enables new physical insights in colloidal fluids. Effective interactions will be determined for colloidal systems that are currently inaccessible to simulation in order to uncover new mechanisms for colloidal stabilization. The effect of confined geometries and structured environments will be explored. The educational component of this program will broaden the materials science and engineering curriculum by introducing undergraduate students to simulation methods via hands-on computer experiments. The PI has initiated and developed a new course in which this approach will be used. The PI will collaborate with Clark Atlanta University (CAU) to enhance educational opportunities for minority students. The simulation course will also be taught on-line to students at CAU. One or two students will work with the PI as summer students, in order to gain research experience. The PI has extensive experience in high-school education and will develop and teach two interactive simulation modules, with an aim to introduce talented middle and high-school students to new areas in science and engineering. Both modules will be an integral part of yearly summer camps organized by the Women in Engineering program and the Office of Continuing Engineering Education of the College of Engineering at the University of Illinois. Intellectual merit: The cluster methods at the heart of the proposed research have been the goal of intense investigation over nearly two decades. The associated algorithms will accelerate, by orders of magnitude, the numerical simulation of broad classes of soft condensed-matter and biologically relevant systems. Colloidal fluids constitute an important starting point for developing nanostructured materials; experimental progress critically depends on understanding effective interparticle forces and their effect on structure and stability of the fluid. The research aims to elucidate the role of these effective pair potentials and involves collaboration with experimentalists. Broader impacts: The PI's simulation methods will enable the computational study of large classes of complex fluids, including colloidal suspensions, aqueous solutions, and glass-forming liquids. The simulation course will effectively integrate research and education. Current methods will be brought into the classroom, enabling undergraduate students to independently apply them. Making the course available to CAU broadens their engineering program, increases opportunities for underrepresented groups, and helps to create a more diverse graduate population and work force. The modules for middle- and high-school students aim to generate interest among female and minority students in new disciplines in science and engineering. ***