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

在这个由化学学部理论与计算化学项目和国际科学与工程办公室西欧、中欧和东欧项目资助的项目中，Bhuiyan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中非平面带电界面附近带电流体的平衡行为。特别的重点将放在热力学的非理想性和结构变化的研究中，这些变化是由于添加的共溶质和/或毛细管中流体的限制的影响而引起的。改进的泊松-玻尔兹曼（MPB）理论、超网状链（HNC）理论、其他积分方程理论和蒙特卡罗模拟将用于研究带电界面。电解质将根据原始模型和具有中性共溶质的原始模型进行描述。电解质溶液在地球上无处不在，存在于有生命和无生命的物质中。本项目涉及应用基础理论和模拟来研究界面上的电解质。本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，在这里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，如化学催化、微孔电解质和反胶束。这项研究的成果影响了材料科学、生物物理学、化学和环境等领域。在这个研究项目中，Bhuiyan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。这些高级研究人员每年将互访彼此的实验室，Bhuiyan教授小组的一名学生也将访问这两个欧洲实验室。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。

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.