Electrolytes Near a Non-Planar Charged Interface. Effect of the Presence of Neutral Co-Solutes

非平面带电界面附近的电解质。

• 批准号: 0137273
• 负责人: Lutful Bhuiyan
• 金额: $ 14.59万
• 依托单位: University of Puerto Rico-Rio Piedras
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2002
• 资助国家: 美国
• 起止时间: 2002-03-15 至 2006-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0137273&HistoricalAwards=false
• 关键词: Electrolytes; Near; Non; Planar; Charged

In this project funded by the Theoretical and Computational Chemistry Program of the Chemistry Division and the Western European and the Central and Eastern European Programs of the Office of International Science and Engineering, Bhuiyan will use numerical simulation and theoretical methods of statistical mechanics to characterize the equilibrium behavior of charged fluids in the neighborhood of non-planar, electrified interfaces in both open and confined geometries. Particular emphasis will be placed on the study of the thermodynamic non-ideality and structural changes in the solutions arising from the effects of added co-solutes and/or confinement of the fluid in a capillary. Modified Poisson-Boltzmann (MPB) theory, hypernetted-chain (HNC) theory, other integral equation theories, and Monte Carlo simulations will be used to study charged interfaces. Electrolytes will be described in terms of the primitive model and primitive models with neutral co-solutes.Electrolyte solutions are ubiquitous on earth in animate as well as inanimate materials. This project involves applications of fundamental theories and simulations to investigate electrolytes at interfaces. The theoretical formulations used in this research, which have been very accurate in many standard applications of electrolyte theory, are applied here to more complex geometries and electrolyte models. The resulting applications are more realistic, such as chemical catalysis, electrolytes in micropores, and reverse micelles. The results of this research effort thus affect the fields of materials science, biophysics, chemistry, and the environment.In this research project Bhuiyan collaborates with Prof. Christopher W. Outhwaite of the University of Sheffield in the United Kingdom and with Prof. Vojko Vlachy of the University of Ljubljana in Slovenia. The senior investigators will make reciprocal visits to each others' laboratories each year, and a student from Professor Bhuiyan's group will also visit both European laboratories. Such a trip exposes the student early in his or her scientific career to international collaborations and helps broaden his/her educational experience.

在这个由化学部的理论和计算化学计划以及国际科学和工程办公室的西欧和中东欧计划资助的项目中，布依扬将使用统计力学的数值模拟和理论方法来表征开放和受限几何图形中非平面带电界面附近的带电流体的平衡行为。将特别强调研究由于添加共溶质和/或流体在毛细管中的限制而引起的溶液的热力学非理想性和结构变化。我们将使用改进的泊松-玻尔兹曼(MPB)理论、超网链(HNC)理论、其他积分方程论和蒙特卡罗模拟来研究带电界面。电解液将用原始模型和中性共溶液的原始模型来描述。电解质溶液在地球上普遍存在于有生命的和无生命的材料中。这个项目涉及应用基础理论和模拟来研究界面上的电解液。这项研究中使用的理论公式在电解质理论的许多标准应用中都非常准确，这里将其应用于更复杂的几何形状和电解质模型。由此产生的应用更加现实，例如化学催化、微孔中的电解质和反胶束。在这个研究项目中，布依扬与英国谢菲尔德大学的Christopher W.Outhwaite教授和斯洛文尼亚卢布尔雅那大学的Vojko Vlachy教授合作。高级调查人员每年将互访对方的实验室，布依扬教授小组的一名学生也将访问两个欧洲实验室。这样的旅行使学生在他或她的科学生涯早期接触到国际合作，并有助于拓宽他/她的教育经验。