GOALI: Molecular Dynamics Simulations of Membrane Assisted Phase Equilibrium in Dilute Solutions

GOALI：稀溶液中膜辅助相平衡的分子动力学模拟

• 批准号: 0314023
• 负责人: Sohail Murad
• 金额: $ 30.59万
• 依托单位: University of Illinois at Chicago
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-05-15 至 2011-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0314023&HistoricalAwards=false
• 关键词: GOALI; Molecular; Dynamics; Simulations; Membrane

Murad, Sohail - U of Illinois - ChicagoMiller, Jeffrey - BP Research Center, Naperville, ILGOALI: Molecular Dynamics Simulations of Membrane Assisted Phase Equilibrium in Dilute SolutionsThe PI's propose to develop a direct simulation method to investigate the phase equilibrium of dilute solutions. The method is based on using a membrane to assist in attaining equilibrium between two or more phases. Direct simulation methods, although conceptually the simplest methods for studying phase equilibrium are usually difficult to implement because they require: (i) long simulation times to account for slow diffusion through the interface; (ii) large systems to account for the thickness of the interface and to have sufficiently large regions to represent the bulk phases; and (iii) are not suitable when the densities of the two phases are close to each other, since it becomes difficult to maintain two separate phases. Preliminary work using the membrane-assisted method to study the solubility of gases in liquids, has shown that many of the problems with other direct simulation methods are significantly less problematic with such direct simulation methods. The overall goal of the proposed research is to further develop this method to study a wider range of phase equilibrium problems, especially those of direct industrial interest. They will include solubility of a wide range of gases in solvents. Selective solubility of gases in solvents has been suggested as an efficient technique for separating gases, which are otherwise difficult to separate (e.g. ethylene/ethane). In addition, the solubility of gases such as O2, N2, C2H4, C2H6, etc., in solvents such as alcohols, ethers, and hydrocarbons are of considerable interest by themselves in the chemical and petroleum industries. Apart from being of direct industrial interest, these properties are very sensitive to cross interactions between different species (e.g. polar/nonpolar) which are not well understood at both the molecular and macroscopic level. The PI's will also investigate other related problems such as the partitioning of solutes in competing solvents, which are important in pollution prevention and abatement. This research is a collaborative project with BP America, Dow Chemical Company, and Huntsman Corporation, who have expressed a willingness to commit considerable industrial resources as an expression of their interest in the success of this project. It is the PI's intention to demonstrate the robustness of these methods for important industrial projects under this GOALI proposal, and subsequently work closely with these companies to enable them to use it for additional problems and systems of more immediate and direct industrial interest. The PI's will also develop user-friendly computer codes that will be made available to the industrial partners for developmental purposes. Finally, the industrial collaboration will allow graduate students to interact with industrial scientists, and add an important dimension to their graduate education experience.

Murad，Sohail -U of Illinois -Chicagomiller，Jeffrey -Jeffrey- BP研究中心，内珀维尔，Ilgoali：稀释溶液中膜辅助相位平衡的分子动力学模拟Pi The Pi The Pi the Pi the Pi the Pi the Pi sess提议开发一种直接模拟方法，以研究稀释溶液相位平衡的方法。 该方法基于使用膜来帮助达到两个或多个阶段之间的平衡。直接仿真方法，尽管从概念上讲，通常难以实现研究相平衡的最简单方法，因为它们需要：（i）长时间的仿真时间来解释通过界面缓慢扩散的时间； （ii）大型系统可以解释界面的厚度并具有足够大的区域以表示散装相； （iii）当两个阶段的密度彼此接近时，不合适，因为很难维持两个单独的阶段。使用膜辅助方法研究气体在液体中的溶解度的初步工作表明，使用这种直接仿真方法，其他直接仿真方法的许多问题明显较小。 拟议研究的总体目标是进一步开发这种方法，以研究更广泛的相平衡问题，尤其是直接工业兴趣的问题。它们将包括溶剂中各种气体的溶解度。 已经提出，溶剂中气体的选择性溶解度已被认为是分离气体的有效技术，否则很难分离（例如乙烯/乙烷）。 此外，在醇，醚和碳氢化合物等溶剂中，O2，N2，C2H4，C2H6等气体的溶解度本身在化学和石油工业中引起了极大的兴趣。除了具有直接的工业兴趣外，这些特性对不同物种（例如极性/非极性）之间的交叉相互作用非常敏感，这些物种在分子和宏观镜面水平均未得到很好的了解。 PI还将调查其他相关问题，例如在竞争溶剂中对溶质的分配，这对于预防污染和减排很重要。 这项研究是与BP America，DOW Chemical Company和Huntsman Corporation的合作项目，他们表示愿意将大量工业资源作为他们对该项目成功的兴趣的表达。 PI的目的是证明根据该目标提案的重要工业项目的这些方法的鲁棒性，并随后与这些公司紧密合作，使他们能够将其用于其他问题和更直接和直接的工业利益的系统。 PI还将开发用户友好的计算机代码，这些计算机代码将用于开发目的。 最后，工业合作将使研究生与工业科学家互动，并为他们的研究生教育经验增添重要方面。