Molecular dynamics study of CO₂ absorption and desorption in zinc imidazolate frameworks

Abstract

We report a study of the absorption of CO2 into a number of zinc imidazolate framework structures, and subsequent desorption, using the molecular dynamics simulation method with force fields partly developed by ourselves.

Experimental and modeling evidence for structural crossover in supercritical CO2

“…The potential was derived and tuned using a large suite of energies from ab initio density functional theory calculations of different molecular clusters and validated against various sets of experimental data including phonon dispersion curves and PV T data. These data included solid, liquid, and gas states and gas-liquid coexistence lines and extended to high-pressure and high-temperature conditions [35]. We also used another rigid-body nonpolarizable potential developed by Zhang and Duan [36] and found the same results.…”

“…The MD simulation package DL_POLY [34] was used to simulate a system of 30 752 CO 2 particles with periodic boundary conditions. The potential for CO 2 is a rigid-body nonpolarizable potential based on a quantum chemistry calculation, with the partial charges derived using the distributed multipole analysis method [35]. The electrostatic interactions were evaluated using the smooth particle mesh Ewald method in MD simulations.…”

Experimental and modelling evidence for structural crossover in supercritical CO$_2$

“…The potential was derived and tuned using a large suite of energies from ab initio density functional theory calculations of different molec-ular clusters and validated against various sets of experimental data including phonon dispersion curves and P V T data. These data included solid, liquid and gas states, gas-liquid coexistence lines and extended to highpressure and high-temperature conditions [35]. We also used another another rigid-body non-polarizable potential developed by Zhang and Duan [36] and found the same results.…”

“…The molecular dynamics (MD) simulation package DL POLY [34] was used to simulate a system of 30752 CO 2 particles with periodic boundary conditions. The potential for CO 2 is a rigid-body non-polarizable potential based on a quantum chemistry calculation, with the partial charges derived using the distributed multipole analysis method [35]. The electrostatic interactions were evaluated using the smooth particle mesh Ewald method in MD simulations.…”

Gas Adsorption at Metal Sites for Enhancing Gas Sensing Performance of ZnO@ZIF-71 Nanorod Arrays

“…Computational Details. DFT calculations by the Project NWchem 30,31 were performed to obtain the several site configurations and the corresponding adsorption energies (E ads ) between adsorbates and ZIF-71. The DFT approach has been successfully employed to estimate the interaction energies between organic molecules.…”