New insights into the chemistry of ionic alkylorganic carbonates: a computational study

2017 ◽  
Vol 19 (23) ◽  
pp. 15403-15411 ◽  
Author(s):  
Khaleel I. Assaf ◽  
Abdussalam K. Qaroush ◽  
Ala'a F. Eftaiha
Keyword(s):  
Binary Mixtures ◽  
Computational Study ◽  
Metal Hydrides ◽  
Aromatic Alcohols

A library of hydrogenated, perfluorinated aliphatic and aromatic alcohols are selected together with a combination of superbases and metal hydrides to understand the thermodynamics of the binary mixtures once serving as sorbents for the capture of CO2via ionic organic alkylcarbonate formation.

Rotational Diffusion Dynamics of Fluorescein Derivatives in Binary Mixtures of Solvents: An Experimental and Computational Study

2022 ◽  
Author(s):  
Shivaraj A. Patil ◽  
Nagachandra K.H. ◽  
James R. Mannekutla ◽  
Shrikrupa K. Chavan ◽  
Sanjeev R. Inamdar
Keyword(s):  
Binary Mixtures ◽  
Computational Study ◽  
Rotational Diffusion ◽  
Diffusion Dynamics

scholarly journals Computational study of H2 binding to MH3 (M = Ti, V, or Cr)

2019 ◽  
Vol 48 (15) ◽  
pp. 4921-4930 ◽  
Author(s):  
James J. Hales ◽  
Michel L. Trudeau ◽  
David M. Antonelli ◽  
Nikolas Kaltsoyannis
Keyword(s):  
Transition Metal ◽  
Computational Study ◽  
Metal Hydrides ◽  
Hydrogen Binding ◽  
Binding Properties ◽  
Early Transition Metal ◽  
Transition Metal Hydrides ◽  
Early Transition

DFT is employed to probe computationally the hydrogen binding properties of early transition metal hydrides.

Computational Study of Hydrogen Storage Performance in Metal Hydride Reactors

2010 ◽  
Author(s):  
Chih-Ang Chung ◽  
Ci-Siang Lin ◽  
Ci-Jyun Ho
Keyword(s):  
Heat Transfer ◽  
Hydrogen Storage ◽  
Gas Flow ◽  
Computational Study ◽  
Metal Hydrides ◽  
Reaction Rates ◽  
High Energy ◽  
Hydrogen Gas ◽  
High Energy Density ◽  
Equilibrium Pressure

Hydrogen as the most abundant element on Earth is viewed to be a promising energy carrier. For transmission, hydrogen stored as metal hydrides is a potent candidate for its advantages in safe and reliability and being able to offer high energy density compared to the conventional ways such as high pressure gas and liquefaction. Metal hydriding is basically an exothermic process. The heat released will cause an increase in temperature and raise the absorption equilibrium pressure as high as that of the supplied hydrogen gas, which may in turn stop the hydriding process. On the other hand, metal dehydriding is an endothermic process. A temperature decrease can retard desorption and even bring down the dissociation equilibrium pressure as low as the back pressure to stop dehydriding. Therefore, reducing thermal resistance of the storage vessels and enhancing heat transfer of the storage system have become a critical issue for the success of hydrogen storage using metal hydrides. This work models the metal hydriding/dehydriding process in order to assess the vessel design on heat transfer enhancement to improve the performance of hydrogen storage with metal hydrides. First of all, the thermal-fluid behavior of hydrogen storage was modeled including gas flow and energy equations. The vessel is considered to be equipped with an air pipe at the centre line with internal fins. Detailed theoretical models that describe force convection of the heat exchange pipe and natural convection at the lateral wall are constructed. Results from the simulation show that the addition of a concentric heat exchanger pipe with fins can enhance the reaction rates. The work demonstrates how computer aided engineering can be applied to evaluate the performance of hydrogen storage designs, and help reduce experimental efforts in developing the hydrogen storage systems.

Electron microscopy of niobium and tantalum hydrides

1978 ◽  
Vol 36 (1) ◽  
pp. 644-645
Author(s):  
T. Schober
Keyword(s):  
Electron Microscopy ◽  
Heat Storage ◽  
Measurement Techniques ◽  
Metal Hydrides ◽  
Detailed Understanding ◽  
Storage Devices ◽  
Unit Cells ◽  
Endothermic Reactions ◽  
Hydrogen Reactions ◽  
New Phase

Nb, Ta and V are prototype substances for the study of the endothermic reactions of H with metals. Such metal-hydrogen reactions have gained increased importance due to the application of metal-hydrides in hydrogen- und heat storage devices. Electron microscopy and diffraction were demonstrated to be excellent methods in the study of hydride morphologies and structures (1). - Figures 1 and 2 show the NbH and TaH phase diagrams (2,3,4). EM techniques have contributed substantially to the elucidation of the structures and domain configurations of phases β, ζ and ε (1,4). Precision length measurement techniques of distances in reciprocal space (5) recently led to a detailed understanding of the distortions of the unit cells of phases ζ and ε (4). In the same work (4) the existence of the new phase η was shown. It is stable near -68 °C. The sequence of transitions is thus below 70 %.

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