Figure 1. Schematic representation of metal-organic framework (MOF) with hydrogen moelcules
Figure 2. Mean square displacement of hydrogen molecules inside different active sites of metal-organic framework (MOF) at 77K
Figure 3. Mean square displacement of hydrogen molecules inside different active sites of metal-organic framework (MOF) at 350K
We have used OpenAtom to understand and model the materials that are used for hydrogen storage application, which is one of the major goals of today's science and technology research. In this project we try to showcase the diverse functionality as well as scalability of OpenAtom via performance and scientific case studies. In particular, we focus on a metal organic framework (MOF) with application to hydrogen storage that consists of 424 atoms (Figure 1) and 936 electronic states, and requires 0.8 billion plane wave expansion coefficients to describe. The main goal of this project is to understand hydrogen diffusion in MOF system at finite temperature as for practical hydrogen storage media, the kinetic properties of hydrogen are very important together with high hydrogen uptake capacity. To investigate the kinetic properties such as diffusion of H2 in MOFs, CPAIMD simulation is appropriate. In addition, path integral based CPAIMD can treat nuclear quantum effects, which can acurately describe the diffusion process. We have generated preliminary work on hydrogen diffusion in MOF-Zn using a proper description of van der Waals interaction via the DFT-D2 method of Grimme. Figure 2 and 3 bove depict mean square displacement of the hydrogen atoms inside the MOF at two different temperatures. Movie on the upper right shows how H2 molecules (in white balls) move inside MOF.
OpenAtom was employed to study doped graphene sheets as transparent conducting electrodes in solar cells. Computations were run on IBM BG/P and BG/Q supercomputers.
Dissociation of SbCl5 to effect doping of graphene sheets for solar cell applications. The computations were run using OpenAtom on IBM BG/P and BG/Q supercomputers.
We have explored the use of SbGe alloys as materials that can be switched between two stable states with different resistivity using pressure. The work led to the development of the Piezoelectronic Transistor. The computations were performed using OpenAtom on IBM’s BG/L supercomputer.