(4cc) New Approaches for Mesoscale Modeling

Computer modeling and simulation is a powerful tool for investigating the fundamental principles of physics, chemistry, and biology at different time and length scales. Recently, more attention is brought to the intermediate-scale architectures and phenomena (so called a mesoscale level description) that connects atomic scale systems and bulk materials. Understanding and control of systems at mesoscale level promotes discovery of next-generation materials and technology. For my research I have used coarse-graining (CG) of the reference all-atom system as one of the mesoscale approaches. CG models, when implemented in molecular dynamics simulation (CGMD), have successfully modeled the structure and thermodynamics of systems at mesoscale level. I have successfully applied this approach to obtain an accurate CG model of crystal cellulose microfiber to enhance biofuel production.

The major drawback of CGMD approaches developed from all-atom reference data is faster CG dynamics as a result of the reduction in degrees of freedom that eliminates much of the friction between CG beads. To resolve this issue I have developed a new systematic mesoscale approach to accurately capture dynamics in CG models in addition to accurate statistical properties. With this approach, coarse-grain computer simulations can be used not only for qualitative but also for accurate quantitative prediction of systems’ properties when broadly applied to biological and engineering fields. In my research program I will be working on further refinement of the method. In meanwhile, I will apply this novel theoretical approach to different biological and engineering systems at the mesoscale level to generate new bioengineering solutions. This opens many interdisciplinary collaborative opportunities for working closely with other mechanical and biological engineers, material scientists, chemists, chemical engineers, physicists, molecular biologists, and researchers from other fields. A successful proceeding toward these goals is supported by my extensive academic training as well as experimental experience in physics and engineering as well as my solid knowledge of computer modeling and simulations. My broad background of different fields allowed me to successfully resolve many challenging problems during my research career.

During this poster session I will present details of my PhD and postdoctoral research, including the development of the mesoscale approach to reproduce dynamic properties of CGMD. A brief overview of future applications for this newly developed mesoscale approach is also presented.