OALib Journal
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Jan 19, 2018Open    AccessArticle

Research of Hydrogen Production by Dimethyl Ether Reforming in Fuel Cells

Lei Guo
Dimethyl ether is a kind of clean fuel, which is expected to replace traditional fuel to achieve high efficiency and low emission. The research of hydrogen production by vehicle dimethyl ether reforming is imminent. This article summarizes and comments the progress of hydrogen production by dimethyl ether reforming, briefly analyzing new method of preparing catalyst. Three existing methods for
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Nov 17, 2017Open    AccessArticle

Kinetics Study and Simulation of DME Steam Reforming Reaction

Jun Wang, Cong Li
A CFD (computational fluid dynamics) model has been presented to simulate the steam reforming reaction of DME in this study. A three-dimensional numerical model introduced by the commercial software COMSOL was used to investigate the fluid flow of reformer bed and heating tubes, the energy transport of reformer bed and heating tubes, and the mass transport of reformer bed. The governing equations in the model consist of conservati
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Oct 27, 2014Open    AccessArticle

Elastic Constants and Pressure Derivatives of Calcium Oxide

Krishna Murti Raju
The electrostatic and Born-Mayer repulsive potentials method was used to calculate the higher order elastic constants and pressure derivatives of alkaline-earth oxide CaO in a wide temperature range (100 - 1000 K). The calculations have been made starting from primary physical parameters viz. nearest-neighbour distance and hardness parameter assuming long- and short- range potentials. The different results of the calculations are compared with experimental data and discussed.


Jun 23, 2014Open    AccessArticle

Non-Linear Optical Properties of Substituted Hexatriene: AM1 and ab Initio Quantum Chemical Calculations

Nouar Sofiane Labidi

We report ab initio studies of the dipole polarizabilities (α) and first static hyperpolarizabilities (β) for a set of substituted hexatriene in which electron donating (D) and electron accepting (A) groups were introduced either end parts of the hexatriene chain NO2-(CH=CH)3-D. Geometries of all molecules were optimized at the Hartree-Fock HF/6-311 G(2d,p) level of theory. Polarizabilities of these molecules w

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Jun 16, 2014Open    AccessArticle

The DQF-COSY NMR Experiment, a Way to Detect Small J Couplings in the Case of Fast Relaxing Nuclei: Application to 59Co in the Tetrahedral Mixed-Metal Cluster HRuCo3(CO)11(PPh3)

Jacky Rosé,Pierre Kempgens
The first investigation and analysis of 59Co 2D NMR homonuclear chemical shift correlation spectra for a ruthenium-based tetrahedral mixed-metal cluster HRuCo3(CO)11(PPh3) are reported. For this cluster in solution and by contrast to the conventional COSY NMR experiment, the double-quantum filtered (DQF) COSY NMR spectrum proves the existence of a scalar coupling constant between 59Co nuclei. In order to obtain a value of this coupling, the 2D COSY spectrum for a three-spin 7/2 AX2 system has be...


Jun 06, 2014Open    AccessArticle

First-Principles Study on Cation-Antisite Defects of Stannate and Titanate Pyrochlores

Lianju Chen,Xue Su,Yuhong Li
The structure and formation energies of cation antisite defects for a series of stannate pyrochlores A2Sn2O7 (A = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Lu, and Y) and titanate pyrochlores A2Ti2O7 (A = La, Sm, Gd, Tb, Dy, Ho, Er, Lu, and Y) have been systematically investigated using the first-principles total energy calculations. The calculated results reveal that the lattice parameters increase and the oxygen positional parameters decrease with increasing ionic radii of the lanthanides in the...


Jun 03, 2014Open    AccessArticle

Density Functional Theory Studies of Structural Properties and Natural Bond Orbital for a New Silver Halo Compound

Shahriar Ghamami,Amir Lashgari
In this theoretical study we used density functional theory to calculate the molecular structures of Silver Halo compound, AgF3. The molecular geometry, vibrational frequencies, energies and natural bond orbital (NBO) in the ground state are calculated by using the DFT (B3LYP) methods with LANL2DZ. The T.S guesses were generated by the linear synchronous transit method, at the DFT implemented on Gaussian 98 program. The geometries and normal modes of vibrations obtained from B3LYP calculations a...


May 28, 2014Open    AccessArticle

Parallel Calculation of the Electron Correlation Energy

E. Ramos
Calculation of electron correlation energy in molecules involves a very important computational effort, even in the simplest cases. Nowadays, using the new parallel libraries (PETSc and SLEPc) and MPI, we can resolve this calculation faster and with very big molecules. This result is a very important advance in chemical computation.


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