In Silico: Expressway to Materials Design
Coray M. Colina
Materials Science and Engineering Department, Pennsylvania State University, USA
Our ability to manipulate matter and predict its physical properties constitutes the driving force for designing tailor-made materials. In our research group we utilize materials theory, modeling, and simulation methods. Our experience and recent work in all of these areas have allowed our group to develop an interdisciplinary effort aimed at designing new materials with desired properties for specific applications. On one hand, we are developing computational techniques that allow the creation of a novel bridge between organic rigid-structure materials and amorphous nanoporous materials. On the other hand, we are interested in understanding the relationship between dynamics and function in a protein, enzyme, virus or aggregates of them, including molecular engineering approaches at interfaces, where adsorbed proteins are of special interest.
In this talk, our recently developed procedure for generating complex structure of amorphous polymers is described, and applied to a wide range of polymeric systems including both linear and networked. The methodology was applied to a variety of glassy linear polymers, including polycarbonate, polyetherimide, and rigid polymers of intrinsic microporosity (PIMs), as well as organic molecules of intrinsic microporosity (OMIMs). Excellent agreement with experimental data was found for densities, surface areas, and wide-angle X-ray scattering (WAXS), among others. Additionally, the ability of molecular simulations to help analyze and interpret experimental results is illustrated for WAXS and gas adsorption. For example, molecular models of OMIMs were utilized to facilitate the assignment of WAXS features to specific intra- and intermolecular distances within the system and provide valuable information about their packing behavior. Also, the applicability of the commonly used BET theory for PIMs and OMIMs was explored through nitrogen gas adsorption simulations. These examples show how the synergy of molecular simulations and experiments has the possibility to more effectively and efficiently further the understanding and design of glassy amorphous materials.These organic microporous materials offer a new approach to environmentally conscious and energy efficient gas storage and separation technology, such as O2/N2 separation, methane purification, and CO2 capture.