Molecular Dynamics Near Metal Surfaces
Abstract
Electrochemistry is the study of how molecules behave in the vicinityof charged metal surfaces, especially how charge is transferred between molecule and metal.The most simple electrochemical system is a live wire sitting in salt water; a morecomplicated electrochemical system is a car battery. Electrochemical systems are very difficultto model because there are many possible electronic states, and both molecular nuclei and electronscan respond strongly to the presence of the metal. In general, electrochemistry occurs whenmany molecules collide over and over with a metal substrate under a large electric field, and inthis sense electrochemistry is akin to gas-metal collisions (which are also difficult to study).The goals of this grant proposal are to develop new theoretical tools to study electrochemicaldy-namics and the dynamics of gas-metal collisions. In particular, we propose a host of so-calledstochastic tools, according to which the molecules in solution will experience fluctuations in theirtotal charge and thus the molecules will move around somewhat randomly. Recent work hasshown how to construct such stochastic models when there is only a single molecule that can becharged and uncharged. In the present proposal, we develop new approaches for treating manymolecules, many charge states, and many electron transfers, and we will also study new methods formodeling the relevant electronic states.The impact of this grant proposal will be as follows. On the one hand, by analyzingsimulations of gas-metal collisions, we learn about how energy transfers from or to flying metalobjects in the atmosphere. On the other hand, by analyzing simulations of electrochemical systems,we will learn how and why energy is lost at electrified interfaces. These lessons will ultimatelylead to new electrochemical technologies, e.g. improved battery designs and new frameworksfor separations chemistry.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Jul 24, 2019
- Source ID
- FA95501810497
Entities
People
- Joseph E Subotnik
Organizations
- Air Force Office of Scientific Research
- United States Air Force
- University of Pennsylvania