Details
| Original language | English |
|---|---|
| Pages (from-to) | 178-181 |
| Number of pages | 4 |
| Journal | Chemical physics letters |
| Volume | 648 |
| Early online date | 29 Jan 2016 |
| Publication status | Published - 16 Mar 2016 |
Abstract
Since the simulation of the CO2 adsorption in ZIF-8 for the ZIF-8 HP (high-pressure phase) and ZIF-8 AP (conventional phase) structures - as defined in [1] - gave similar results [2], Molecular Dynamics (MD) has been applied to decide which of these two structures exists at which CO2 pressure. MD simulations with flexible lattice show that a transition from the ZIF-8 AP to the ZIF-8 HP structure takes place at extremely high CO2 pressure, i.e. at high loading.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: Chemical physics letters, Vol. 648, 16.03.2016, p. 178-181.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Gate opening effect for carbon dioxide in ZIF-8 by molecular dynamics - Confirmed, but at high CO2 pressure
AU - Chokbunpiam, T.
AU - Fritzsche, S.
AU - Chmelik, C.
AU - Caro, J.
AU - Janke, W.
AU - Hannongbua, S.
PY - 2016/3/16
Y1 - 2016/3/16
N2 - Since the simulation of the CO2 adsorption in ZIF-8 for the ZIF-8 HP (high-pressure phase) and ZIF-8 AP (conventional phase) structures - as defined in [1] - gave similar results [2], Molecular Dynamics (MD) has been applied to decide which of these two structures exists at which CO2 pressure. MD simulations with flexible lattice show that a transition from the ZIF-8 AP to the ZIF-8 HP structure takes place at extremely high CO2 pressure, i.e. at high loading.
AB - Since the simulation of the CO2 adsorption in ZIF-8 for the ZIF-8 HP (high-pressure phase) and ZIF-8 AP (conventional phase) structures - as defined in [1] - gave similar results [2], Molecular Dynamics (MD) has been applied to decide which of these two structures exists at which CO2 pressure. MD simulations with flexible lattice show that a transition from the ZIF-8 AP to the ZIF-8 HP structure takes place at extremely high CO2 pressure, i.e. at high loading.
UR - http://www.scopus.com/inward/record.url?scp=84959019058&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2016.01.060
DO - 10.1016/j.cplett.2016.01.060
M3 - Article
AN - SCOPUS:84959019058
VL - 648
SP - 178
EP - 181
JO - Chemical physics letters
JF - Chemical physics letters
SN - 0009-2614
ER -