There is considerable interest in the use of mesoporous structures (e.g. zeolites and metal organic frameworks) for hydrogen storage but little is known about the molecular interactions and the dynamics of molecules inside the cages of these structures. In order to determine these properties we have measured the nuclear magnetic spin-lattice and spin-spin relaxation times of HD molecules trappe...

Mesoporous materials can be generally used as adsorbents to remove impurities from gases. During the past few years, H2S has been removed from natural gas using materials such as dolomite, zeolites, and industrial compounds, which can be widely used by oil and natural gas companies. The present study focused on the use of Zeolite 13X and Zinox 380 as H2S adsorbent at 25 C. They were characteriz...

This paper presents the characterization of the microbial community responsible for the in-situ bioremediation of hexachlorocyclohexane (HCH). Microbial community structure and function was analyzed using 16S rRNA amplicon and shotgun metagenomic sequencing methods for three sets of soil samples. The three samples were collected from a HCH-dumpsite (450 mg HCH/g soil) and comprised of a HCH/soi...

The mathematical modeling of a Pressure Swing Adsorption (PSA) system is discussed in detail for the Skarstrom cycle of two-bed process. The system is used to get pure oxygen product from the air with the use of zeolite 13X as an adsorbent. There are complex partial differential equations (pdes) which may not solve by analytical methods. There is no provision for solving it in any other softwar...

We present a GPU implementation of LAMMPS, a widely-used parallel molecular dynamics (MD) software package, and show 5x to 13x single node speedups versus the CPU-only version of LAMMPS. This new CUDA package for LAMMPS also enables multi-GPU simulation on hybrid heterogeneous clusters, using MPI for inter-node communication, CUDA kernels on the GPU for all methods working with particle data, a...