Computational Chemistry Methods Applied to Zeolite Molecular Sieves

罗斯玛丽·绍斯塔克博士，克拉克亚特兰大大学化学系，是 在女科学家职业发展奖的支持下， 无机、生物无机和有机化学工程师 化学部纳入理论建模的方案 在沸石和沸石为基础的实验设计的程序 催化剂的Szostak博士将加入Biosym催化和吸附 项目，这是一个合作开发有效的软件， 解决催化和吸附问题。 绍斯塔克医生将在 研究沸石结构中断层的新设计方法 并预测将减轻沸石中的缺陷的有机阳离子。 沸石是广泛使用的工业材料，其具有许多 应用包括作为催化剂、分子筛、离子和气体 分离材料虽然沸石已经在实验上进行了研究， 多年来，理论上预测它们的结构或 房产现在才成为可能。职业发展奖 将允许Szostak博士，一位受人尊敬的沸石实验学家， 获得她所需的技能，将理论工具应用于 了解这些材料。通过Biosym Catalysis的会员资格 和吸附项目，她将能够整合她的实验 用最新的计算技术编程。

Dr. Rosemarie Szostak, Chemistry Department, Clark Atlanta University, is supported under a Career Advancement Award for Women Scientists and Engineers by the Inorganic, Bioinorganic, and Organometallic Chemistry Program of the Chemistry Division to incorporate theoretical modeling into a program in the experimental design of zeolites and zeolite based catalysts. Dr. Szostak will join the Biosym Catalysis and Sorption Project, which is a partnership developing effective software for the solution of catalysis and sorption problems. Dr. Szostak will apply the newly designed methodologies to examine faulting in zeolite structures and to predict organic cations that will alleviate faults in zeolites. Zeolites are widely used industrial materials which have numerous applications including as catalysts, molecular sieves, and ion and gas separation materials. While zeolites have been studied experimentally for many years, the ability to theoretically predict their structures or properties is only now becoming possible. This Career Advancement Award will permit Dr. Szostak, a well respected zeolite experimentalist, to obtain the skill needed for her to apply theoretical tools to the understanding of these materials. By membership in the Biosym Catalysis and Sorption Project she will be able to integrate her experimental program with the most recent computational techniques.