Adsorption behavior of H2 in quartz micro-pores at high temperature and pressure
The data recorded the adsorption characteristics and mechanism of hydrogen in the pore size of quartz. The data is mainly divided into three parts. The first is the interaction energy between hydrogen and quartz, the second is the excess adsorption amount of hydrogen in quartz pores, and the third is the isosteric heat of adsorption.
Steps to reproduce
The GCMC simulations were carried by Sorption code as implemented in the Materials studio 2017. The fixed pressure (grand canonical ensemble) and metropolis method (Metropolis et al., 1953) were used for simulating adsorption behavior and characteristics of H2 in quartz pores. And the chemical potential of the system (μ), the volume (V) and temperature (T) are held constant, and the number of molecules (N) is allowed to change (Orhan et al., 2001), where μ is the total intramolecular energy of the sorbate molecules. V is the free volume formed by adsorbent. N is the loading of the adsorbate molecules. The ranges of temperature and pressure in our simulation were chosen as 275 ~ 600 K, 0 ~ 100 MPa (the pressure used in this work refers to the pressure of H2 molecule). The COMPASS force ﬁeld was used for describing the potential energy hypersurface on which the atomic nuclei move (Sun, 1998). The Ewald method was adopted to calculate the Coulomb force interaction and the atom interaction-based was used to calculate van der Waals force with the Lennard-Jones potential cut off distance of 0.15 Å. The number of load steps in each calculated run was 6.0×106, in which the balance step number was 3.0×106 and process step number was 3.0×106.