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

这个小企业创新研究第一阶段项目将原型化一种新的建模技术——混合随机确定性方法——用于先进材料的分子和形态结构的精确建模。由于分子和形态结构的演变是复杂的，数学建模是产品和工艺开发和优化的宝贵工具。目前最先进的建模技术无法预测行业所需的完整结构信息。本提案提出了一种新颖而独特的方法，将确定性和随机数学科学的最新技术整合到材料的建模和模拟中。这项工作的结果是商业建模软件，它有可能产生重大的经济影响，因为它解决了聚合物工业等大型工业的重要需求。该建模技术也适用于其他化学工业和制药工业。拟议的工作有可能产生一个新的多学科研究领域和教育课程，目前仅使用确定性或随机方法的研究尚未涵盖这些领域；并在解决其他数学上等效的建模问题方面产生技术影响，例如纳米粒子合成和生物细胞系统。

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.