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

麻省大学阿姆赫斯特分校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，具体包括：1。多孔和非均质固体吸附平衡模拟2. 非球形分子和混合物固相热力学和固流平衡的理论研究3. 气体动力学中过渡态结构分析与反应理论4. 等离子体增强化学气相沉积的机理模拟5. 粘接界面处的偶联剂；和6。纳米相材料的分子模拟。分子、表面和原子体结构的可视化是分析这些系统的核心。这四名副主任汇集了化学工程分子和材料建模方面的不同寻常的专业知识，利用统计力学、分子模拟和从头开始的量子化学。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。

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.