Adsorption Behavior of Flare Gas Components on Natural Polymers: Insights from Atomistic MD Simulations.
Bright Daniel
Department of Chemistry, University of Tennessee,Knoxville.
This page shows visualizations of 15 molecules of cellulose gel of chain length 2 and 512 molecules of carbondioxide and 342 molecules of methane in a 28 Å X 28 Å X 28 Å box at 350 K. This structure was created by Bright Daniel, a Ph.D student from ROY group, Department of Chemistry, University of Tennessee.This was used to invstigate the behaviour and interaction of carbon dioxide on cellulose gel.
Simulations were performed in the NVT ensemble using a cubic 3D box of size 28 Å with periodic boundary conditions. The angle and bond styles were set to harmonic, with a cutoff of 14 Å, and the atom style was defined as full.Simulations was carried out at 300 K, 1fs and 700,000 runs.The box is made up 3659 atoms (carbondioxide 512 molecules), methane(343 molecules) and Cellulose(15 molecules) to study how these gases competitively interact with cellulose gel. Furhter siumulations were done at various temperatures ranging from 350-2500 K to study the interaction of carbondioxide on the cellulose gel. From visualization of the system, CO2 was observed to be fused or rotating around the 5th carbon in the 4,5-dihydroxy group in cellulose. The correlation coefficient is 0.9, which indicates a strong positive correlation between time of occurrence and temperature. A p-value of 0.02 which is less than 0.05 indicates that the correlation is statistically significant at the 95% confidence level. Therefore, we can conclude that the observed correlation between time of occurrence and temperature is statistically significant. Overall, this work highlights the possibility of cellulose gel for CO2 capture and clarifies the intri.
Interactive Structures
Color Legend:
- Red = Oxygen
- Grey = Carbon
- White = Hydrogen
References
1. Shi, C., Zhao, Z., Wang, H., Cai, Y., & Deng, Y. (2015). Cellulose-Based Porous Materials for CO2 Capture. Journal of Materials Chemistry A, 3(47), 23727-23741. doi:10.1039/C5TA05353D
posted: May 2024.
updated: May 2024.