Computer simulations of electrolytes at interfaces

• Grant number: 16/23572-8
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: February 01, 2017
• End date: December 31, 2017
• Field of knowledge: Physical Sciences and Mathematics - Chemistry - Physical-Chemistry
• Principal Investigator: Leonardo José Amaral de Siqueira
• Grantee: Guilherme Ferreira Lemos Pereira
• Host Institution: Instituto de Ciências Ambientais, Químicas e Farmacêuticas (ICAQF). Universidade Federal de São Paulo (UNIFESP). Campus Diadema. Diadema , SP, Brazil

Abstract

In this work, the molecular dynamics, which is a computational simulation method, will be used to study the electrical, structural and dynamics properties of electrolytes for lithium batteries and/or supercapacitors. Electrolytes composed of ionic liquids and lithium salts will be simulated at the interface with flat and porous electrodes. Structural properties, for example, density profiles and density maps of the species at the interface will be calculated and used to analyze electrical properties such as electric potential and capacitance. (AU)