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

提供一笔设备补助金，以更新计算机设施 在康奈尔大学化学工程学院。 VAX集群将对研究产生重大影响 热力学、材料加工、 流体力学、生化工程和催化。 拟议设备的可用性将特别 对以下三个项目来说意义重大，这些项目可能会 成为新系统的最大用户。 领域的 流体热力学和表面性质的理论 研究关注的是新方程的发展， 状态的流体使用微扰和平均场理论和 计算机模拟，这将使计算固体 和流体性质的变化。 在材料加工领域， 快速冷却的界面正在进行研究， 动态固/融的热力学、结构和动力学 例如，通过激光加热产生的界面。 领域的 流体力学，研究悬浮液的流动 通过分支导管，其中颗粒的尺寸是 与渠道的规模相当。 在热力学领域，模拟被用于 研究没有实验数据存在新现象， 例如，在成核和小液滴的研究中。 的 第一项研究显示了孔中的自发相分离， 毛细管临界点的存在不同于 的体积流体是可用的。 在材料领域 处理，模拟提供了基本的理解， 快速运动的固体/液体的详细运动和性质 其他地方没有的接口。 速度温度 理论上可以产生时间曲线，而 实验上，瞬时温度实际上是 难以接近 深入了解掺杂剂增加的原因 界面处的偏析系数也是可能的 通过模拟，虽然不太容易通过 目前的理论或实验。 在流体力学领域， 新的模型占有限大小的颗粒是 正在开发的渐近近似的 传统的理论不再有效，流体动力学 颗粒和壁之间的相互作用变得重要。 表面性质的热力学研究适用于 许多纯化和分离方法包括去除 二氧化碳和硫化氢的排放量 气体和烃类分离，包括二甲苯和 芳香剂 孔隙的研究适用于毛细管 致密砂岩的渗透率。 其他项目适用于 表面活性剂行为 材料加工研究是 适用于广泛的快速凝固技术 包括激光退火、激光上釉和离子注入。 流体力学研究是一个广泛的原型， 过滤和色谱等技术。 一 正在研究的应用是细胞运动， 微循环 这些研究还可以提供有关 设计新的分离工艺，例如提高石油采收率。 建议在1987财政年度支持50，000美元， 部分支持VAX集群系统。

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.