Grand Canonical Monte Carlo simulation of CO2 in bulk and adsorbed phase
Mohsen Samandari
Department of Materials Science & Engineering, University of Tennessee
This page shows visualization of a system of graphene surface, a Carbon Quantum dot with 116 doped Nitrogen atoms, and a bulk CO2 gas through Grand Canonical Monte Carlo simulation. These structures were created by Dr. Haixuan Xu, Dr. Roger E. Stoller, and Dr. Yury N. Osetsky in the Materials Science and Technology Division at the Oak Ridge National Laboratory.
To address the global climate chllenge, it is crucial to capture CO2 at its source. Obtaining adsorption isotherms is the first step for accurately calculating system density, chemical potential, and pressure. Employing the right simulation approach for bulk air gas systems, followed by simulations at the adsorbed phase, confirms the validity of our simulations [1]. In this project, we have two scopes to pursue: 1. Simulating bulk CO2 with 8000 molecules at 300 K, and initial pressure values of 1 bar, 3 bar, 5 bar, 10 bar, 20 bar, and 50 bar 2. Simulating a system of graphene as the surface, an amine functionalized Carbon Quantum dot with 21 functional groups on top, and a bulk CO2 gas, having 80 molecules initially and 93 molecules finally in average, with the appropriate chemical potential corresponding to 1 bar to get the results for the adsorbed phase. These simulations have been done using Dr. David Keffer's Monte Carlo Fortran codes [2]
Interactive Structures
Color Legend:
- gray = Carbon
- red = Oxygen
- blue = Nitrogen
- white = vacancy
References
1. Karplus, M., Molecular dynamics simulations of biomolecules. Accounts of Chemical Research, 2002. 35(6): p. 321-323.
2. Suraweera, N.S., C.E. Barnes, and D.J. Keffer, The Adsorption Properties of Amorphous, Metal-Decorated Microporous Silsesquioxanes for Mixtures of Carbon Dioxide, Methane and Hydrogen. The Journal of Physical Chemistry C, 2014. 118(24): p. 13008-13017.
3. Guo, J., A. Haji-Akbari, and J.C. Palmer, Hybrid monte carlo with lammps. Journal of Theoretical and Computational Chemistry, 2018. 17(03): p. 1840002.
posted: March 2024.
updated: March 2024.