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

VPW：带电共价簇的分子动力学（凝聚态理论）

• 批准号: 8902850
• 负责人: Estela Blaisten-Barojas
• 金额: $ 6.61万
• 依托单位: Johns Hopkins University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1990
• 资助国家: 美国
• 起止时间: 1990-01-01 至 1991-12-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8902850&HistoricalAwards=false
• 关键词: VPW; Molecular; Dynamic; Charged; Covalent

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.

这项研究项目涉及一系列使用分子动力学的计算机模拟，以研究最多包含数十个原子的带电共价团簇的性质。Blaisten-Barojas博士将把带电二聚体Si+2、Ge+2的最佳对势加到Stillinger-Weber势中，以考虑极化效应，并研究平衡几何、碎裂模式、状态方程和配位数随温度的变化。这一结果应该有助于洞察团簇属性向块状属性的演化。在研究半导体团簇的同时，她将开展双电荷负团簇的研究，并提供一个模型，可以解释在实验中观察到的注入绝缘体中的铁颗粒的磁矫顽力和导电性的增强。互动活动包括组织团簇物理和化学研讨会，以及物理系和化学系研究生之间的小型研讨会。此外，布莱斯滕-巴罗哈斯博士将在春季和秋季学期教授一门研究生课程。她还将协调当地高中女研究生的一系列讲座。该项目进一步推动了VPW计划的目标，即：(1)为妇女提供机会，在NSF资助的工程和科学学科中发展她们的职业生涯；(2)通过提高受雇于工业、政府和学术机构的女科学家和工程师的知名度，鼓励妇女追求科学和工程事业。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。