Numerical simulation of hydrogen

S., Fiaty, K., and Dalmon, J.-A. (2000) Experimental smdy and numerical simulation of hydrogen/isobutane permeation and separation using MFI-zeolite membrane reactor. Catal. Today, 56 (1-3), 253-264. 

An industry joint research programme has therefore been conducted at a European scale with the following objectives (i) Numerical simulation of hydrogen profiles in test specimens and reactors (ii) Experimental study of... 

T. Nozu, R. Tanaka, T. Ogawa, K. Hibi, Y. Sakai, Numerical simulation of hydrogen tests with barrier for blast mitigation. Intemational conference on hydrogen safety, Pisa, 2005... 

Gamezo, V.N., Ogawa, T. and Oran, E.S., Numerical simulations of flame propagation and DDT in obstructed channels filled with hydrogen-air mixture, Proc. Combust. Inst., 31, 2463,2007. 

E.S. Oran, J.P Boris, T. Young, M. Flanigan, T. Burks, and M. Picone, Numerical simulations of detonations in hydrogen-air and methane-air mixtures. Proceedings 18th Symposium (Int.) on Combustion, The Combustion Institute, Pittsburgh, PA, pp. 1641-1649,1981. 

Fthenakis, V. M. and K. W. Schatz, 1991. Numerical Simulations of Turbulent Flow Fields Caused by Spraying of Water on Large Releases of Hydrogen Fluoride. In J.W. Hoyt and T.J. O Hern, Eds., Fluid Dynamics of Sprays, FED-131. Pp. 37-44. New York ASME (American Society of Mechanical Engineers). 

Y. B. Fu, Numerical simulation of diffu-sivity of hydrogen in thin tubular metallic membranes affected by self-stresses, Int.J. Hydrogen Energy 2004, 29, 1165-1172. 

Lucci P, Prouzakis CE, Mantzaras J Three-dimensional direct numerical simulation of turbulent channel flow catalytic combustion of hydrogen over platinum, Proc Combust Inst... 

Figure 4 Numerical simulation of free radical kinetics under biologically reasonable conditions based on the scheme in Figure 3. Initial concentrations of the reactants were set as follows [GS ] = 1 X 10 M, [02] = 5x 10" M, [GSH] = 1 x 10 M, hydrogen donor, [DH] = 0.1 M, [ascorbate] = 1 x 10" M.

Wang et al. [162] did perform a numerical study of hydrogen production by the SE-SMR process with in-situ CO2 capture. The SMR- and adsorption of CO2 processes were carried out simultaneously in a bubbling fluidized bed reactor. Enhanced production of hydrogen was achieved in the SE-SMR process compared with the conventional SMR process. The hydrogen molar fraction in the gas phase was near the equilibrium composition. The effects of inlet gas superficial velocity and steam-to-carbon ratio (or mass ratio of steam to methane in the inlet gas) on the process performance were examined. The reactor system design parameters used in the numerical simulation are listed in Table 4.14. 

Lu, T.F., Yoo, C.S., Chen, J.H., Law, C.K. Three-dimensitmal direct numerical simulation of a turbulent lifted hydrogen jet flame in heated coflow a chemical explosive mode analysis. J. Fluid Mech. 652, 45-64 (2010)... 

The algorithm that is usually employed to account for the hydrogen positions is SHAKE [15,16] (and its variant RATTLE [17]). Stated in a simplistic way, the SHAKE algorithm assumes that the length of the X — H bond can be considered constant. Because in a numerical simulation there are always flucmations, this means that the deviation of the current length dt(t) of the Mi bond from its ideal (constant) bond length d° must be smaller than some tolerance value e. 

Temperature field obtained by numerical simulations [23] behind the front of a fully developed (0.3 ms after the detonation initiation) detonation in hydrogen/air at 1 atm. Minimum computational cell size is 5 pm. (Courtesy of V. Gamezo.)... 

I4Y. Liang, and, P. Sofronis, Micromechanics and Numerical Modeling of the Hydrogen-Particle-Matrix Interactions in Nickel-Base Alloys, Model. Simul. Mater. Sci. Eng., 11, 523-551 (2003). 

The numerical jet model [9-11] is based on the numerical solution of the time-dependent, compressible flow conservation equations for total mass, energy, momentum, and chemical species number densities, with appropriate in-flow/outfiow open-boundary conditions and an ideal gas equation of state. In the reactive simulations, multispecies temperature-dependent diffusion and thermal conduction processes [11, 12] are calculated explicitly using central difference approximations and coupled to chemical kinetics and convection using timestep-splitting techniques [13]. Global models for hydrogen [14] and propane chemistry [15] have been used in the 3D, time-dependent reactive jet simulations. Extensive comparisons with laboratory experiments have been reported for non-reactive jets [9, 16] validation of the reactive/diffusive models is discussed in [14]. 

Demonstrations of simulated leaks of hydrogen as compared to petroleum on automobiles are well documented. The demonstrations clearly show that a hydrogen leak is less catastrophic than a petroleum leak following ignition. However, there will be no direct read across to a complex military vehicle, such as a ship, where there could be numerous watertight bulkheads and enclosures, which could render hydrogen more hazardous under battle damage than the current navy diesel fuel. 

To determine orientation of an adsorbed molecule relative to the mineral surface, one would need to employ dipolar recoupling techniques to extract the distance constraints between the selected spin species of the molecule and of the surface. For polypeptide-HAp systems, 13C 31P REDOR has been carried out for uniformly 13C labeled molecules, where numerical simulations show that the effect of 13C dipole-dipole interaction is relatively minor.125 For a study of bone sample, o-phospho-L-serine was taken as the model compound for the setup of the 13C 31P REDOR experiments, where the data can be well analyzed by a l3C-3lP spin-pair model with the intemuclear distance equal to 2.7 A.126 Concerning the effect of 31P homonuclear dipolar interaction on the spin dynamics, Drobny and co-workers have carried out a detailed REDOR NMR study of polycrystalline diammonium hydrogen phosphate ((NH4)2F1P04).127,128 The results show that the 15N 31P REDOR data can... 

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