SBIR Phase I: Hybrid Stochastic-Deterministic Method for Modeling Molecular and Morphological Structures of Materials

Res Group, Inc., Needham MA

Investigators

Abstract

This Small Business Innovation Research Phase I project will prototype a novel modeling technology--the Hybrid Stochastic-Deterministic Method--for use in precise modeling of molecular and morphological structures of advanced materials. Because the evolution of molecular and morphological structure is complex, mathematical modeling is an invaluable tool for product and process development and optimization. The current state of the art modeling technologies cannot predict the complete structural information required by the industry. This proposal presents a novel and unique method for integrating the state of the art techniques from deterministic and stochastic mathematical sciences in the modeling and simulation of materials. The result of the proposed work, commercial modeling software, has the potential for significant economic impact because it addresses an important need in large industries such as the polymer industry. The modeling technique is also relevant to other chemical industries and to the pharmaceutical industry.. The proposed work has the potential to spawn a new multidisciplinary research field and education curriculum, currently not covered by those using the deterministic or stochastic method alone; and to make a technological impact in solving other mathematically equivalent modeling problems such as nanoparticle synthesis and biological cellular systems.