VPW: Molecular Dynamic of Charged Covalent Clusters (Condensed Matter Theory)

这个研究项目涉及到一系列的计算机模拟，使用分子动力学来研究包含几十个原子的带电共价团簇的性质。Blaisten-Barojas博士将把带电荷的二聚体Si +2、Ge +2的最佳对势添加到Stillinger-Weber势中，以纳入极化效应，并研究平衡几何形状、碎片模式、状态方程和配位数作为温度的函数。研究结果将有助于深入了解团簇性质向团块性质的演变。在研究半导体团簇的同时，她还将进行一项双负电荷团簇的研究，并提供一个模型来解释实验观察到的植入绝缘体的铁粒子的矫顽力和导电性的增强。互动活动包括组织一个关于集群的物理和化学的研讨会，以及一个物理系和化学系研究生之间的小型研讨会。此外，Blaisten-Barojas博士将在春季和秋季学期教授研究生课程。她还将协调由当地高中女研究生举办的一系列讲座。该项目进一步推进了VPW计划的目标，即(1)为女性提供在工程和NSF支持的科学学科中发展职业的机会；(2)通过为在工业、政府和学术机构工作的女性科学家和工程师提供更大的知名度，鼓励女性在科学和工程领域追求职业。通过鼓励妇女参与科学，这是对国家未来科学活力的宝贵投资。

This research project involves a series of computer simulations using molecular dynamics to study the properties of charged covalent clusters containing up to several tens of atoms. Dr. Blaisten-Barojas will add the best pair potential for the charged dimers Si +2, Ge +2 to the Stillinger-Weber potential, to incorporate polarization effects, and to study the equilibrium geometries, fragmentation pattern, equation of state, and coordination number as a function of temperature. The results should provide insight into the evolution of cluster properties towards bulk properties. Parallel to the study of semiconductor clusters, she will undertake a study of doubly charged negative clusters and provide a model that could account for the experimentally observed enhancement of the magnetic coercivity and conductivity of iron particles implanted in insulators. Interactive activities include organizing a symposium on the Physics and Chemistry of Clusters, and a mini-symposium between the graduate students of the Physics and Chemistry Departments. In addition, Dr. Blaisten-Barojas will teach a graduate course during the spring and fall semesters. She will also coordinate a series of talks to be given by the female graduate students in the local high schools. This project furthers VPW program objectives which are (1) to provide opportunities for women to advance their careers in engineering and in the disciplines of science supported by NSF and (2) to encourage women to pursue careers in science and engineering by providing greater visibility for women scientists and engineers employed in industry, government, and academic institutions. By encouraging the participation of women in science, it is a valuable investment in the Nation's future scientific vitality.