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

在这个由化学部理论和计算化学计划以及国际科学与工程办公室的西欧和中欧和东欧计划资助的项目中，Bhuiyan将使用统计力学的数值模拟和理论方法来表征带电流体的平衡行为在开放和受限几何形状的非平面带电界面附近。特别强调的是将放在研究的热力学非理想性和结构变化的解决方案所产生的影响，添加共溶质和/或限制在毛细管中的流体。 修正的Poisson-Boltzmann（MPB）理论，超网链（HNC）理论，其他积分方程理论和蒙特卡罗模拟将被用来研究带电界面。 电解质将以原始模型和具有中性共溶质的原始模型来描述。电解质溶液在地球上存在于有生命和无生命的物质中。 本计画将应用基础理论与模拟来探讨界面处的电解质。 在这项研究中使用的理论配方，这已经非常准确的电解质理论的许多标准应用，在这里应用到更复杂的几何形状和电解质模型。 由此产生的应用更现实，如化学催化，微孔中的电解质和反胶束。 这项研究成果将影响材料科学、生物物理学、化学和环境等领域。联合王国谢菲尔德大学的Outhwaite和斯洛文尼亚卢布尔雅那大学的Vojko Vlachy教授。 高级研究人员每年将相互访问对方的实验室，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，并有助于扩大他/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.