(7ig) Multi-Scale Modeling of Liquid Solutions and Solid/Liquid Interfaces

Rajput, N. N. - Presenter, Lawrence Berkeley National Laboratory
Research Interests: One of the grand challenges faced by modern society is the unquestionable quest for clean, renewable and sustainable sources of energy. Innovations in new materials have historically paved the way for significant breakthroughs tackling the looming energy crisis. However, design and optimization of materials for applications in energy storage devices (such as supercapacitors and batteries) and energy conversion devices (such as solar cells) is confronted by multitude of materials related limitations. The proliferation of computer speed and accuracy of algorithms are enabling the rational design of novel materials for diverse technological applications with unprecedented fidelity. However, even advanced computational methods tailored for tackling problems at a specific length and time scales, are incapable of studying the properties and functions of materials and processes which span over wide spatial (angstroms to micron) and temporal scales (femtosecond to second). To bridge the gaps between these extremely wide length and time scales, I propose a high-throughput multi-scale simulation approach to provide the missing link between the processes occurring on atomistic length and time scales that affect properties on mesoscopic scales exceeding far beyond atomistic ones by predicting and understanding the physicochemical behavior of liquid solutions and solid/liquid interfaces. The development of such a predictive understanding of solutions and interfacial properties is fraught with complications, but crucial to the design and optimization of energy storage devices and material syntheses methods for which experiments alone are insufficient due to difficulties associated with distinguishing between different phases, limitations for experimental resolution and the high cost associated with experimental work. Thus, the synergetic fusion of multi-scale simulation and experimental input will be a key factor in achieving a fundamental, comprehensive understanding of the delicate interplay between the macroscopic properties and events occurring at much smaller length scales.

Teaching Interests: My goal as an educator and mentor is to facilitate advancement of my students in their career, skills and personality and not mere transfer of equations and facts. I believe that my students should be critical and independent thinkers with skills to work in teams. Teaching and mentoring has been an integral part of my training both as a teaching assistant at the Louisiana State University and a graduate student mentor at the Lawrence Berkeley National Laboratory. I have gradually built my pedagogical skills, confidence and gained experience to be a thoughtful educator and mentor for students at both undergraduate and graduate levels.