The dehydrogenation enthalpies of Ca(AlH(4))(2), CaAlH(5), and CaH(2)+6LiBH(4) have been calculated using density functional theory calculations at the generalized gradient approximation level. Harmonic phonon zero point energy (ZPE) corrections have been included using Parlinski's direct method. The dehydrogenation of Ca(AlH(4))(2) is exothermic, indicating a metastable hydride. Calculations f...

By using density functional theory on [FeFe]-hydrogenase mimics we deconvolute the function of pendant amine bases in proton transfer to and from the metal center. By dividing the high free energy barrier into one high enthalpy-low entropy barrier and one with a low enthalpy-high entropy, a lower free energy barrier is reached.

The enthalpy relaxation behavior of Ti41.5Cu37.5Ni7.5Zr2.5Hf5Sn5Si1 bulk metallic glass (BMG) was investigated in this study. It is found that relaxation behavior follows the general characteristics for amorphous materials: the annealing time dependence of recovery enthalpy follows a stretched exponential function with the mean relaxation time obeying an Arrhenius law. In addition, the equilibr...

In this paper we continue our study of the Kelvin-Helmholtz (KH) instability in relativistic planar jets following the long-term evolution of the numerical simulations which were introduced in Paper I. The models have been classified into four classes (I to IV) with regard to their evolution in the nonlinear phase, characterized by the process of jet/ambient mixing and momentum transfer. Models...

in this paper, the temperature distribution around a moving heat source had been investigated including the phase change and non phase change . in non-phase change state, the governing equation was converted to finite difference equation by finite volume method and the equation was solved by alternating direction implicit method. this method was unconditionally stable . in phase change state, t...

The goal of this study is to use the model system described earlier to make direct measurements of the enthalpy of helix formation at different temperatures. For this we studied model alanine peptides in which helix formation can be triggered by metal (La(3+)) binding. The heat of La(3+) interaction with the peptides at different temperatures is measured by isothermal titration calorimetry. Cir...

This paper investigates the dynamical processes throughwhich the Tibetan Plateau (TP) influences theEast Asian summer monsoon (EASM) within the framework of the moist static energy (MSE) budget, using both observations and atmospheric general circulation model (AGCM) simulations. The focus is on the most prominent feature of the EASM, the so-called meiyu–baiu (MB), which is characterized by a w...

An enhanced mixed formulation, based on the general form of the enthalpy, is proposed for phase change problem with convection. This formulation presents the advantage to consider both equal and different liquid-solid physical properties. A fully implicit second order accurate temporal and spatial finite element discretizations is also employed. The numerical simulations for water solidificatio...

MINDO/3 Calculations, Valence Isomerization The degenerate rearrangement of P? 3 has been studied by means of the MINDO/3 method. The calculated enthalpy of activation (A H + = 59.12 kJ/mol) is in good agreement with results from 31P NMR studies at different temperatures. The bond switching process starts with a bond rupture leading to a transition state with C2v symmetry. Possible rearrangemen...

Samples of surimi were prepared in laboratory conditions from Adriatic pilchard (Sardina pilchardus). Water content in surimi was 81.5% before mixing with NaCl and κ-carrageenan, which were added in the range of mass fraction from 0 to 10%. Relative apparent specific enthalpy !, initial freezing point Ti, density ρ, and thermal conductivity k of surimi in the temperature range from -25 C to 10 ...