| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5379213 | Chemical Physics Letters | 2016 | 6 Pages |
Abstract
- Obtain the effects of framework charge distributions on the adsorption of CO2 in ZIF-8 by GEMC simulations.
- Some partial charges models are derived from the ab initio electrostatic potential surfaces of framework fragments.
- The combination of DFT/(B3LYP/6â31+G(d)) and Zn2[C4N2H5]4[C4N2H6]3 fragment with MK charge model is recommended.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
P. Puphasuk, T. Remsungnen,