权益分类	功能权益	普通用户	{{item.name}}会员
{{category.name}}	{{benefitItem.name}}

Engineering Research Equipment: A Computer Graphics Facility for Research in Applied Molecular and Materials Modeling

工程研究设备：用于应用分子和材料建模研究的计算机图形设备

基本信息

批准号：
9410994
负责人：
Peter Monson
金额：
$ 4万
依托单位：
University of Massachusetts Amherst
依托单位国家：
美国
项目类别：
Standard Grant
财政年份：
1994
资助国家：
美国
起止时间：
1994-10-01 至 1995-09-30
项目状态：
已结题

来源：
https://www.nsf.gov/awardsearch/showAward?AWD_ID=9410994&HistoricalAwards=false
关键词：
Engineering Research Equipment Computer Graphics

项目摘要

ABSTRACT CTS-9410994 University of Massachusetts Amhers Peter Monson The Department of Chemical Engineering at the University of Massachusetts, Amherst, will purchase computer graphics workstations which will be dedicated to support research in engineering. The equipment will be used for several research projects on molecular and materials modeling, including in particular: 1. Modeling absorption equilibrium in porous and heterogeneous solids; 2. Theoretical studies of solid-phase thermodynamics and solid-fluid equilibrium for non-spherical molecules and mixtures; 3. Analysis of transition-state structures and reaction theory in gas kinetics; 4. Mechanistic modeling of plasma-enhanced chemical vapor deposition; 5. Coupling agents at the adhesive interface; and 6. Molecular simulations of nanophase materials. Visualization of molecular, surface, and bulk atomic structures is central to the analysis of these systems. The four co-PI's bring together an unusual combination of expertise in molecular and materials modeling for chemical engineering, exploiting statistical mechanics, molecular simulation and ad initio quantum chemistry. The graphics workstations will help them create new insights, foster synergistic collaborations, and educate chemical engineering students in the use of computational chemistry and molecular structure.

摘要CTS-9410994马萨诸塞州大学Amhers Peter蒙森位于阿默斯特的马萨诸塞州大学化学工程系将购买计算机图形工作站，专门用于支持工程研究。该设备将用于分子和材料建模的几个研究项目，特别包括： 1.模拟多孔和非均相固体中的吸收平衡; 2.固相热力学和固流平衡的理论研究非球形分子和混合物; 3.过渡态结构分析和气体动力学反应理论; 4.等离子体增强化学气相沉积的机理模型; 5.粘合剂界面处的偶联剂;和6.纳米材料的分子模拟。分子、表面和体原子结构的可视化是分析这些系统的核心。这四个合作PI汇集了化学工程分子和材料建模方面的专业知识，利用统计力学，分子模拟和从头量子化学。图形工作站将帮助他们创造新的见解，促进协同合作，并教育化学工程专业的学生使用计算化学和分子结构。