Engineering Research Equipment Grant: Computer Cluster Upgrade for Solution Thermodynamics and Materials Inter- facial Studies

工程研究设备资助：解决方案热力学和材料界面研究的计算机集群升级

• 批准号: 8704871
• 负责人: Paulette Clancy
• 金额: $ 5万
• 依托单位: Cornell University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 1987
• 资助国家: 美国
• 起止时间: 1987-06-01 至 1988-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=8704871&HistoricalAwards=false
• 关键词: Engineering; Research; Equipment; Grant; Computer

An equipment grant is provided to upgrade the computer facility within the School of Chemical Engineering at Cornell University. The VAX-Cluster will have a significant effect on research projects in the areas of thermodynamics, materials processing, fluid mechanics, biochemical engineering and catalysis. The availability of the proposed equipment will be particularly significant for the following three projects, which are likely to be the heaviest users of the new system. In the area of thermodynamics and surface properties of fluids, theoretical studies are concerned with the development of new equations of state for fluids using perturbation and mean-field theories and computer simulations which will enable the calculation of solid and fluid properties from a molecular-level treatment. In the area of materials processing, non-equilibrium simulations of rapidly cooled interfaces are being performed to study the thermodynamics, structure and kinetics of the dynamic solid/melt interface produced by laser heating, for example. In the area of fluid mechanic, studies are being made of the flow of suspensions through branched conduits where the size of the particles is comparable to that of the channel. In the area of thermodynamics, the simulations are being used to investigate new phenomena for which no experimental data exist, for example, in the study of nucleation and small drops. The first study showing spontaneous phase separation in a pore and the existence of a capillary critical point different from that of a bulk fluid is now available. In the area of materials processing, the simulations provide fundamental understanding of the detailed motion and properties of rapidly moving solid/liquid interfaces not available elsewhere. The velocity temperature time profile can be produced theoretically, whereas experimentally, the instantaneous temperature is virtually inaccessible. Insight into the reasons for increased dopant segregation coefficients at the interface is also possible through simulation, though much less readily available through current theories or experiment. In the area of fluid mechanics, novel models accounting for the finite size of the particles are being developed where the asymptotic approximations of traditional theories are no longer valid and the hydrodynamic interactions between the particles and the wall become important. Thermodynamic studies of surface properties are applicable to many purification and separation processes including the removal of unwanted carbon dioxide and hydrogen sulfide from natural gases, and separations for hydrocarbons including xylenes and aromatics. The studies of pores are applicable to capillary permeability in tight sands. Other projects are applicable to surfactant behavior. The materials processing studies are applicable to a wide range of rapid solidification techniques including laser annealing, laser glazing and ion implantation. The fluid mechanics studies are a prototype for a broad range of techniques such as filtration and chromatography. One application under study is that of cell motion in microcirculation. The studies can also provide insight in the design of new separation processes, e.g. enhanced oil recovery. Support is recommended at the level of $50,000 in FY 1987 for partial support of a VAX-Cluster System.

提供了一项设备赠款，以升级康奈尔大学化学工程学院内的计算机设施。 VAX群集将对热力学，材料加工，流体力学，生化工程和催化领域的研究项目产生重大影响。 对于以下三个项目，提议的设备的可用性将特别重要，这可能是新系统中最重的用户。 在流体的热力学和表面特性的区域中，理论研究与使用扰动和平均场理论以及计算机模拟的新状态方程的发展有关，这将使从分子水平处理中计算固体和流体特性。 在材料加工的区域中，正在进行对快速冷却界面的非平衡模拟，以研究激光加热产生的动态固体/熔体界面的热力学，结构和动力学。 在流体机械师的区域中，正在研究悬浮液通过分支导管的流动，其中颗粒的大小与通道的大小相当。 在热力学领域，模拟被用于研究不存在实验数据的新现象，例如在成核和小滴的研究中。 第一项研究表明，孔隙中的自发相分离，并且现在可以使用毛细血管临界点不同的毛细血管临界点。 在材料处理的领域，模拟提供了对快速移动的固体/液体界面的详细运动和特性的基本理解。 速度温度时间轮廓可以从理论上产生，而在实验上，瞬时温度几乎无法访问。 通过仿真，可以洞悉界面上掺杂剂隔离系数的原因，尽管通过当前的理论或实验可容易获得，但可以通过仿真来洞悉。 在流体力学领域，正在开发出粒子有限大小的新型模型，在传统理论的渐近近似不再有效，并且颗粒和壁之间的流体动力相互作用变得很重要。 表面特性的热力学研究适用于许多纯化和分离过程，包括从天然气中去除不需要的二氧化碳和硫化氢，以及包括二甲苯和芳香族在内的碳氢化合物分离。 毛孔的研究适用于在紧砂中的毛细管渗透性。 其他项目适用于表面活性剂行为。 材料加工研究适用于广泛的快速固化技术，包括激光退火，激光玻璃和离子植入。 流体力学研究是针对多种技术（例如过滤和色谱法）的原型。 研究的一种应用是微循环中细胞运动的应用。 这些研究还可以提供有关新分离过程设计的见解，例如增强石油回收率。 建议以1987财年50,000美元的价格获得支持，以部分支持VAX群集系统。