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

University Of Puerto Rico-Rio Piedras, San Juan PR

Investigators

Abstract

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.