Catalytic combustion and conversion of methane are characterized by a complex interaction of transport and chemical reactions on the catalytic surface and in the gas phase. Computational tools have been developed in which the catalytic processes are coupled to the surrounding flow. These tools are applied to study catalytic combustion of methane on platinum and catalytic conversion of methane t...

This paper describes the design, synthesis, and successful employment of inhibitors of 4-(beta-D-ribofuranosyl)aminobenzene-5'-phosphate (RFA-P) synthase, which catalyzes the first committed step in the biosynthesis of methanopterin, to specifically halt the growth of methane-producing microbes. RFA-P synthase catalyzes the first step in the synthesis of tetrahydromethanopterin, a key cofactor ...

Molecular dynamics simulations have been performed to estimate the three-phase (solid hydrate-liquid water-gaseous methane) coexistence line for the water-methane binary mixture. The temperature at which the three phases are in equilibrium was determined for three different pressures, namely, 40, 100, and 400 bar by using direct coexistence simulations. In the simulations water was described by...

Introduction: The Cassini spacecraft has been orbiting in the Saturn system since July 2004. Remote sensing instruments have discovered dunes, river beds, lakes, seas, impact craters, mountains and cryovolcanic features [e.g. 1 7]. Titan’s activity is somehow similar to that of Earth with methane and ethane playing the role of water and ice that of silicates. In Titan’s surface condition (P=1.5...

Anaerobic decomposition of organic compounds in landfills is responsible for generation of greenhouse gases. The present study aimed to determine the total gas and methane emission from a landfill located in Hamedan (west of Iran) from 2011 to 2030. LandGEM 3.02 model was used to estimate the gas emission with the volumetric methane percent of 60%, production potential of 107, and methane gener...

Temperature-dependent three-body hydrophobic interactions are investigated by extensive constant-pressure simulations of methane-like nonpolar solutes in TIP4P model water at six temperatures. A multiple-body hydrophobic interaction is considered to be (i) additive, (ii) cooperative, or (iii) anti-cooperative if its potential of mean force (PMF) is (i) equal to, (ii) smaller than, or (iii) larg...

Hydrothermal venting and the formation of carbonate chimneys in the Lost City hydrothermal field (LCHF) are driven predominantly by serpentinization reactions and cooling of mantle rocks, resulting in a highly reducing, high-pH environment with abundant dissolved hydrogen and methane. Phylogenetic and terminal restriction fragment length polymorphism analyses of 16S rRNA genes in fluids and car...

We report the results from an operando XRD-CT study of a working catalytic membrane reactor for the oxidative coupling of methane. These results reveal the importance of the evolving solid state chemistry during catalytic reaction, particularly the chemical interaction between the catalyst and the oxygen transport membrane.

Monolithic catalysts derived from in situ supported hydrotalcite-like films on Al wires display high resistance to coke formation and sintering in the dry reforming of methane due to their hierarchical porous structure, well dispersed metallic nickel species, more basic sites and strong metal-support interaction effect.

We report here a benchmark study on the bimolecular nucleophilic substitution (S(N)2) reaction between hydride and methane, for which we have obtained reference energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS). Several wavefunction (HF, MP2, coupled cluster) and density functional methods are compared for their reliability regarding these reference data.