Computational Design of Carbon Nancomposite Conductors
Abstract
The proposed research will develop and validate a new multiscale modeling approach to carbon nanocomposite conductor design, introducing a novel nonholonomic Hamiltonian formulation developed by the Principal Investigator (PI). The new formulation will couple the quantum, molecular, and macro-environmental scales using general evolution equations capable of describing the transient response of the multiphysics system. The nonholonomic formulation will rigorously satisfy conservation of energy and the second law of thermodynamics. The formulation will be implemented in parallel, validated against published experimental data, and applied to simulate the transient dynamics of chemical doping and covalent functionalization processes in carbon nanotube assemblies, as a function of pressure, temperature, and the chemical environment. The simulations will investigate transient interaction mechanisms not amenable to direct experimental measurement, and thereby assist in the development of macroscale fabrication processes for light weight, low cost, high reliability, and high current density conductors. The proposed three year basic research effort will address a technology of fundamental importance in the development of future ship and aircraft systems. Developed software will be freely distributed as open source, for future materials design research in industry and academia.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Aug 12, 2016
- Source ID
- N000141512693
Entities
People
- Eric P Fahrenthold
Organizations
- Office of Naval Research
- United States Navy
- University of Texas at Austin