U.S.-Venezuela Cooperative Research: Modeling Adsorption and Dynamics of Water and Aqueous Solutions on Activated Carbons

小行星9602960 这个美洲计划奖将支持一个合作研究项目之间的博士基思E。Gubbins，康奈尔大学和Erich Mueller博士，西蒙玻利瓦尔大学，加拉加斯，委内瑞拉。 他们将研究水和水溶液的平衡和动态行为，当被限制在活性炭的窄孔。本工作的目的是确定限制对纯水、水/烃和水/羧酸混合物的吸附行为的影响，并研究孔隙中的动态行为和扩散速率。 将使用的方法包括大正则蒙特卡罗和平衡和非平衡分子动力学模拟。 这两种方法的结果的比较将澄清在这些系统中的限制效果知之甚少。 本研究的一个总的目的是提出新的和最佳的设计用于石油和石化工业的吸附剂和吸附过程，并从空气和水流中去除污染物。 ***

9602960 Gubbins This Americas Program award will support a collaborative research project between Dr. Keith E. Gubbins, Cornell University and Dr. Erich Mueller, Universidad Simon Bolivar, Caracas, Venezuela. They will study the equilibrium and dynamic behavior of water and aqueous solutions when confined within the narrow pores of activated carbons. The objectives of the work are to determine the effects of confinement on the adsorption behavior of pure water, water/hydrocarbon and water/carboxilyc acid mixtures, and investigate the dynamic behavior and diffusion rates in the pores. Methods to be used will include Grand Canonical Monte Carlo and equilibrium and nonequilibrium Molecular Dynamics simulation. Comparisons of results from both methods will clarify the poorly understood confinement effects in these systems. A general aim of this research is to suggest new and optimal designs for adsorbents and adsorption processes for use in the oil and petrochemical industry, and for the removal of pollutants from air and water streams. ***