A computational study of electronic structure, thermodynamics and kinetics of hydrogen desorption from Al- and Si-doped α-, γ-, and β-MgH2

2009 ◽  
Vol 19 (25) ◽  
pp. 4348 ◽  
Author(s):  
Tuhina Kelkar ◽  
Sourav Pal
Keyword(s):  
Electronic Structure ◽  
Computational Study ◽  
Hydrogen Desorption ◽  
Thermodynamics And Kinetics ◽  
Si Doped ◽  
Kinetics Of

Theoretical–computational modelling of the temperature dependence of the folding–unfolding thermodynamics and kinetics: the case of a Trp-cage

2019 ◽  
Vol 21 (41) ◽  
pp. 23162-23168
Author(s):  
Marco D'Abramo ◽  
Sara Del Galdo ◽  
Andrea Amadei
Keyword(s):  
Temperature Dependence ◽  
Computational Study ◽  
Computational Modelling ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of ◽  
Unfolding Thermodynamics

Here we present a theoretical–computational study of the thermodynamics and kinetics of an aqueous Trp-cage, a 20-residue long miniprotein.

A computational study on Pt and Ru dimers supported on graphene for the hydrogen evolution reaction: new insight into the alkaline mechanism

2019 ◽  
Vol 7 (8) ◽  
pp. 3648-3654 ◽  
Author(s):  
Xin Liu ◽  
Yan Jiao ◽  
Yao Zheng ◽  
Kenneth Davey ◽  
Shi-Zhang Qiao
Keyword(s):  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Computational Study ◽  
Dissociative Chemisorption ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of ◽  
Insight Into ◽  
Chemisorption Energy

The dissociative chemisorption energy of water was proposed to address both thermodynamics and kinetics of alkaline hydrogen evolution.

Thermodynamics and Kinetics of Methylglyoxal Dimer Formation: A Computational Study

2009 ◽  
Vol 113 (25) ◽  
pp. 6994-7001 ◽  
Author(s):  
Hadley E. Krizner ◽  
David O. De Haan ◽  
Jeremy Kua
Keyword(s):  
Computational Study ◽  
Dimer Formation ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of

Irradiation behavior of pyrolytic silicon carbide

1983 ◽  
Vol 41 ◽  
pp. 72-73
Author(s):  
R. J. Lauf
Keyword(s):  
Silicon Carbide ◽  
Fission Products ◽  
Thermodynamics And Kinetics ◽  
Neutron Fluences ◽  
Fuel Particles ◽  
Sic Coatings ◽  
Irradiation Behavior ◽  
Kinetics Of ◽  
Htgr Fuel

Fuel particles for the High-Temperature Gas-Cooled Reactor (HTGR) contain a layer of pyrolytic silicon carbide to act as a miniature pressure vessel and primary fission product barrier. Optimization of the SiC with respect to fuel performance involves four areas of study: (a) characterization of as-deposited SiC coatings; (b) thermodynamics and kinetics of chemical reactions between SiC and fission products; (c) irradiation behavior of SiC in the absence of fission products; and (d) combined effects of irradiation and fission products. This paper reports the behavior of SiC deposited on inert microspheres and irradiated to fast neutron fluences typical of HTGR fuel at end-of-life.

Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors

2019 ◽  
Author(s):  
Micaela Matta ◽  
Alessandro Pezzella ◽  
Alessandro Troisi
Keyword(s):  
Electronic Structure ◽  
Degrees Of Freedom ◽  
Structural Model ◽  
Computational Study ◽  
Oxidative Polymerization ◽  
Radical Scavenging ◽  
Charge Carriers ◽  
Electronic Charge ◽  
Polymer Semiconductors ◽  
Synthetic Pigments

<div><div><div><p>Eumelanins are a family of natural and synthetic pigments obtained by oxidative polymerization of their natural precursors: 5,6 dihydroxyindole and its 2-carboxy derivative (DHICA). The simultaneous presence of ionic and electronic charge carriers makes these pigments promising materials for applications in bioelectronics. In this computational study we build a structural model of DHICA melanin considering the interplay between its many degrees of freedom, then we examine the electronic structure of representative oligomers. We find that a non-vanishing dipole along the polymer chain sets this system apart from conventional polymer semiconductors, determining its electronic structure, reactivity toward oxidation and localization of the charge carriers. Our work sheds light on previously unnoticed features of DHICA melanin that not only fit well with its radical scavenging and photoprotective properties, but open new perspectives towards understanding and tuning charge transport in this class of materials.<br></p></div></div></div>

Thermodynamics and kinetics of hydriding of the Zr(Ni0.75V0.25)2 laves phase

2004 ◽  
Vol 29 (2) ◽  
pp. 1-9
Author(s):  
Mustapha Boulghallat ◽  
Ahmed Jouaiti ◽  
Norbert Gérard
Keyword(s):  
Laves Phase ◽  
Thermodynamics And Kinetics ◽  
Kinetics Of
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