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 -Chicago Miller，Jeffrey - BP Research Center，纳珀维尔，ILGOALI：稀溶液中膜辅助相平衡的分子动力学模拟PI建议开发一种直接模拟方法来研究稀溶液的相平衡。 该方法基于使用膜来帮助实现两相或多相之间的平衡。直接模拟法虽然在概念上是研究相平衡的最简单的方法，但通常难以实施，因为它们需要：（i）长的模拟时间来解释通过界面的缓慢扩散;（ii）大的系统来解释界面的厚度并具有足够大的区域来表示体相;和（iii）当两相的密度彼此接近时是不合适的，因为难以保持两个分离的相。使用膜辅助方法来研究气体在液体中的溶解度的初步工作已经表明，使用其他直接模拟方法的许多问题在这种直接模拟方法中明显较少。 拟议研究的总体目标是进一步发展这种方法，以研究更广泛的相平衡问题，特别是那些直接工业利益。它们将包括各种气体在溶剂中的溶解度。 气体在溶剂中的选择性溶解度已被建议作为用于分离气体的有效技术，否则难以分离气体（例如乙烯/乙烷）。 此外，O2、N2、C2 H4、C2 H6等气体的溶解度，在溶剂如醇、醚和烃中，它们本身在化学和石油工业中具有相当大的意义。除了直接的工业利益，这些性质是非常敏感的交叉相互作用之间的不同物种（例如极性/非极性），这是不很好地理解在分子和宏观水平。 PI还将研究其他相关问题，例如竞争溶剂中溶质的分配，这对污染预防和减轻非常重要。 该研究是与BP美国公司、陶氏化学公司和亨斯迈公司的合作项目，这些公司表示愿意投入大量的工业资源，以表达他们对该项目成功的兴趣。PI的目的是证明这些方法在GOALI提案下的重要工业项目中的鲁棒性，并随后与这些公司密切合作，使他们能够将其用于更直接和直接的工业利益的其他问题和系统。PI还将开发方便用户的计算机代码，提供给工业伙伴用于发展目的。 最后，工业合作将允许研究生与工业科学家互动，并为他们的研究生教育经验增加一个重要方面。