U.S.-France Cooperative Research: Modeling the Behavior of Non Ideal Mixtures in Porous Materials

这一为期三年的奖项支持马萨诸塞大学的彼得·A·蒙森和巴黎皮埃尔和玛丽·居里大学的马丁·L·罗辛伯格在化学工程方面的美法合作研究。研究人员建议对流体在多孔材料中的吸附进行理论分子研究。他们将研究在主体流体状态下发生显著非理想行为的混合物，以了解流体的行为是如何被多孔材料中的限制所改变的。美国和法国的研究小组都有长期的吸附统计机制研究项目。蒙森博士和他的研究团队将蒙特卡罗吸附模拟方面的专业知识带到了这次合作中。这与罗辛伯格博士基于密度泛函理论的创新理论方法相辅相成。这项工作将补充积分方程理论和一维模型的解析解。他们的共同努力旨在通过与蒙特卡罗计算结果的比较来验证这一理论方法的潜力。这一主题是及时的，具有重要的技术应用，从吸附分离到非均相催化，再到提高采收率中的油藏流体建模。

This three-year award supports U.S.-France cooperative research in chemical engineering between Peter A. Monson of the University of Massachusetts and Martin L. Rosinberg of the Pierre and Marie Curie University in Paris. The investigators propose theoretical molecular studies on the adsorption of fluids in porous materials. They will examine mixtures where significant nonideal behavior occurs in the bulk fluid state in order to understand how the behavior of the fluids are modified by confinement in porous materials. Both the U.S. and French research groups have longstanding research programs in the statistical mechanics of adsorption. Dr. Monson and his research team bring to this collaboration expertise in Monte Carlo simulations of adsorption. This is complemented by Dr. Rosinberg's innovative theoretical approach based on density functional theory. The work will be supplemented by integral equation theories and analytic solutions of one dimensional models. Their combined efforts are aimed at validating the potential of this theoretical approach through comparisons with the results of Monte Carlo calculations. The topic is timely and has important technological applications ranging from adsorption separations to heterogeneous catalysis to modeling reservoir fluids in enhanced oil recovery.