About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
O-18: Thermal Vibration Effects on Physical Gas Adsorption: Computational and Experimental Study |
Author(s) |
Ziyi Wang, Claire N. Saunders, Camille M. Bernal, Cullen M. Quine, Brent Fultz |
On-Site Speaker (Planned) |
Ziyi Wang |
Abstract Scope |
Van der Waals (vdW) interactions are the fundamental interactions in gas physisorption that do not explicitly depend on temperature. However, our new experimental studies show that physisorption energy has temperature dependence. One possible source of this temperature dependence is the lattice thermal vibrations. This study compares thermal fluctuations at temperatures from 0 K to 1500 K on the krypton adsorption process on graphite. Thermal vibrations at each temperature are simulated with the stochastic Temperature Dependent Effective Potential (TDEP) method. We perform DFT calculations for each thermally displaced configuration with Tkatchenko-Scheffler (TS) and the Many-body dispersion (MBD) corrections to calculate absorption energy. Preliminary results comparing the accuracy of TS and MBD will be presented along with calculated values for adsorption energy of each geometry and temperature. Implications for experimental work will be discussed. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Surface Modification and Coatings, |