AF:Small:Coarse-Grained Algorithms for Soft Matter

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Proposal Number: 0915718Title: AF:Small:Coarse-Grained Algorithms for Soft MatterPrincipal Investigator: N. R. Aluru Institution: University of Illinois at Urbana-ChampaignAbstractSoft matter (e.g. liquids, polymers, biopolymers, etc.) plays an important role in many emerging technologies in engineering and science. The physics of soft matter at macroscopic scales has been investigated for many decades. There is now a good understanding of how to manipulate soft matter at macroscopic scales. The physics of soft matter in confined environments (referring to the behavior of soft matter in constrained spaces) can be quite different from its macroscopic counterpart and many fundamental issues still remain. Soft matter in confined environments can find applications in important technological areas such as energy, health, sensing, sequencing, separation, etc. As a result, soft matter in confined environments has now gained significant interest from the scientific community. Various computational techniques can be used to understand physical, chemical and biological properties of soft matter. However, many of the existing techniques are either too expensive or not accurate enough to perform detailed studies. The objective of this research is to develop advanced computational algorithms to enable a detailed understanding of soft matter in confined environments. Even though quantum-mechanical and atomistic molecular dynamics simulations can be used to understand soft matter in confined spaces, they are limited to small length and short time scales. Mesoscopic methods, such as Brownian dynamics, Monte Carlo, lattice Boltzmann, dissipative particle dynamics, etc., can be used to overcome the limitations of quantum and atomistic molecular dynamics simulations, but, structural accuracy is a key issue in these methods. The objective of this research is to develop novel coarse-grained algorithms where inter-atomic potentials, widely used in atomistic simulation of soft matter, are directly incorporated into advanced physical theories. The inter-atomic potentials will be coarse-grained to ensure structural consistency. The inter-atomic potential based coarse-grained algorithms will be applied for several challenging examples of soft matter. The accuracy of the structural prediction from coarse-grained algorithms will be compared with that from atomistic simulations. It is anticipated that inter-atomic potential based coarse-grained algorithms will be many orders of magnitude faster than purely atomistic simulations and the development of such algorithms will not only elucidate the fundamental aspects of soft matter in confined spaces, but will also lead to rapid computational prototyping of various applications of soft matter.The proposed research is at the cross-roads of several engineering and science disciplines. As a result, the development of inter-atomic potential based coarse-grained algorithms for soft matter will impact several disciplines and application areas. Some of the application areas that could benefit from this fundamental research are energy, sensing, health, sequencing, separation, etc. The main efforts of this project will result in the education of students and postdoctoral associates in the highly interdisciplinary area of soft matter. The research results from this project will be broadly disseminated via journal and conference publications, presentations at meetings and workshops, software, courses taught by the PI in the Department of Mechanical Science and Engineering and summer schools offered at University of Illinois.