In the present study, we have theoretically obtained enthalpies and activation energies of several gas reactions by Intrinsic Reaction Coordinate (IRC) calculations. Being a first time, approximate transition states used in IRC calculations were from saddle points on two dimensional Potential Energy Surface (PES) scans trucking pathway reactions. all calculations, Density Functional Theory (DFT...

Cationic antimicrobial cationic peptides (CAMP) have been found in recent years to play a decisive role in hosts' defense against microbial infection. They have also been investigated as a new therapeutic tool, necessary in particular due to the increasing resistance of microbiological populations to antibiotics. The structural basis of the activity of CAMPs has only partly been elucidated and ...

The reaction of manganese(II)-chloride-tetrahydrate, caesium triselenide and elemental se­ lenium or tellurium in 1,2-ethanediamine (en) under solvothermal conditions leads to the formation of two new isostructural compounds [Mn(en)3]Se3 (1) and [Mn(en)3]TeSe2 (2). The compounds crystallize in the orthorhombic space group Pbcn with the lattice parameters a = 1149.39(9), b = 1506.83(11), c = 935...

A particle reaction model including mass and heat transfer has been developed to know the temperature variations produced inside the oxygen carrier particles during the cyclic reduction and oxidation reactions taking place in a Chemical-Looping Combustion (CLC) system. The reactions of the different oxygen carriers based on Cu, Co, Fe, Mn, and Ni during the reduction with fuel gas (CH4, CO, and...

During hatching, there is a maturation of the mechanisms controlling the respiratory physiology involved in endotherm in precocial avian species. Here we examined the timing of the development of an endothermic response of oxygen uptake (MO2) to an alteration of ambient temperature (T(a)) in a model precocial species, the preterm and hatching emu (Dromaius novaehollandiae). Late stage pre-pippe...

A model was developed to research the critical conditions and time characteristics of ignition gel fuels in course conductive, convective, radiant mixed heat transfer. MATLAB used for numerical modeling. Original code established pursuant mathematical model. For fuel at initial temperatures corresponding cryogenic storage with different heating schemes, a analysis interconnected processes mass ...

We use the density functional theory and x-ray and neutron diffraction to investigate the crystal structures and reaction mechanisms of intermediate phases likely to be involved in decomposition of the potential hydrogen storage material LiAlH(4). First, we explore the decomposition mechanism of monoclinic LiAlH(4) into monoclinic Li(3)AlH(6) plus face-centered cubic (fcc) Al and hydrogen. We f...