## ME 697R: Computation Methods for Nanoscale Energy Transport

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#### Abstract

**Fall 2019 This Course is in production**

This course provides a detailed presentation of the computational methods used to treat energy transport and conversion in the atomic and nanoscales. The methods include lattice dynamics, molecular dynamics, first principles calculations, Boltzmann transport equation, Monte Carlo methods, and machine learning. Energy transport by four energy carriers, i.e., phonons, electrons, photons, and molecules, will be covered. Thermal, mechanical, electrical, and optical properties will be predicted, and the effects of spatial confinement on these properties will be introduced. Relevant applications such as thermal management, thermoelectrics, laser-matter interaction, and energy storage will be included. The learning objectives of the course are listed below:

- Provide an introductory understanding of numerical methods for solving energy transport problems in bulk materials and nanostructures.
- Develop ability to simulate energy transport in the atomistic scale with ab initio calculations, lattice dynamics, and molecular dynamics (MD).
- Develop ability to simulate energy transport in mesoscopic regime with Boltzmann transport equation and Monte Carlo (MC) methods.
- Provide an introductory understanding of machine learning techniques in nanoscale energy transport.

**Topics Covered:**

- Lattice dynamics: 2 weeks
- Molecular dynamics simulations: 4 weeks
- Ab initio calculations: 3 weeks
- Boltzmann transport equation: 3 weeks
- Monte Carlo method: 0.5 week
- Multiscale multiphysics modeling: 0.5 week
- Introduction to machine learning in energy transport: 1 week
- Project presentations: 1 week

#### Bio

Professor Ruan received his B.S. and M.S. in Engineering Thermophysics from Tsinghua University in 2000 and 2002, respectively. He received an M.S. in Electrical Engineering and Ph.D. in Mechanical Engineering from the University of Michigan at Ann Arbor, in 2006 and 2007 respectively. He then joined Purdue as an assistant professor. He was promoted to associate professor with tenure in 2013 and to full professor in 2017. Dr. Ruan received several awards, including the NSF CAREER Award in 2012, the ASME Heat Transfer Division Best Paper Award in 2015, the College of Engineering Early Career Research Excellence Award in 2016, the School of Mechanical Engineering Outstanding Graduate Student Mentor Award in 2016, the B.F.S. Schaefer Award in 2017, and was named a University Faculty Scholar in 2017. He was an Air Force Summer Faculty Fellow at the Wright Patterson Air Force Base at Dayton, Ohio in 2010, 2011, and 2013. He currently serves as an associate editor for the ASME Journal of Heat Transfer, and an editorial board member for Scientific Reports, a journal published by the Nature Publishing Group.

#### References

- Charles Kittel,
*“Introduction to Solid State Physics”*, 7th edition, John Wiley, 1996. - Martin T. Dove,
*“Introduction to Lattice Dynamics”*, Cambridge University Press, 1993. - Daan Frenkel and Berend Smit,
*“Understanding molecular simulation, from algorithms to applications”*, Academic Press, 2002. - Michael Springborg,
*“Methods of electronic-structure calculations from molecules to solids”*, John Wiley, 2000.

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#### Location

2004 Mechanical Engineering, Purdue University, West Lafayette, IN