Spring 2019

ASEN 6519: Molecular Simulation of Materials

When the relevant length scales in a material system are on the order of atomic spacings and relevant time scales on the order of atomic vibrations, continuum descriptions of material behavior are no longer valid. Theories based on quantum mechanics, statistical mechanics and condensed matter physics are required instead to investigate material behavior at these extreme scales. However, the resulting theoretical formulations can be complex even for the simplest systems. At the same time, designing and performing laboratory experiments to explore the phenomena of interest in these systems can be challenging as well as expensive.

Numerical techniques offer the possibility to solve the governing equations and make observations at the atomic level to provide guidance to experimental studies. The simulation methods at the atomic level thus establish the link between methods of fabrication and processing and structure and functionality, which are tightly intertwined. Molecular modeling and simulations are vital components of materials science, as they provide an essential tool to engineer novel materials and structures with desired functionalities and improved performances. Characterization of materials at the molecular scale is of great interest in a broad range of technological applications, encompassing the design and fabrication of electronic, optoelectronic, energy conversion, renewable energy harvesting, chemical-sensing and bio-medical devices.

Center for Aerospace Structures | Aerospace Engineering Systems | Ann and H.J. Smead Aerospace Engineering Sciences | University of Colorado Boulder
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