scholarly journals Equation of state of CO2 : experiments on Z, density functional theory (DFT) simulations, and tabular models.

2012 ◽  
Author(s):  
Seth Root ◽  
John H. Carpenter ◽  
Kyle Robert Cochrane ◽  
Thomas Kjell Rene Mattsson
Keyword(s):  
Density Functional Theory ◽  
Equation Of State ◽  
Density Functional ◽  
Functional Theory ◽  
Dft Simulations

scholarly journals Equation of state of argon : experiments on Z, density functional theory (DFT) simulations, and wide-range model.

2012 ◽  
Author(s):  
John H. Carpenter ◽  
Seth Root ◽  
Kyle Robert Cochrane ◽  
Dawn G. Flicker ◽  
Thomas Kjell Rene Mattsson
Keyword(s):  
Density Functional Theory ◽  
Equation Of State ◽  
Density Functional ◽  
Functional Theory ◽  
Wide Range ◽  
Dft Simulations

Effect of Hf doping on He behavior in Tritium storage material ZrCo

2021 ◽  
Author(s):  
Xianggang Kong ◽  
You Yu ◽  
yanhong shen ◽  
Jiangfeng Song
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Storage Material ◽  
Functional Theory ◽  
Dft Simulations ◽  
Tritium Storage

An exhaustive analysis based on density functional theory (DFT) simulations of the effect of the Hf doping on the helium behavior has been performed in ZrCo. The He impurities have...

scholarly journals Zirconocene-Catalyzed Dimerization of α-Olefins: DFT Modeling of the Zr-Al Binuclear Reaction Mechanism

Molecules ◽  
2019 ◽  
Vol 24 (19) ◽  
pp. 3565 ◽  
Author(s):  
Ilya Nifant’ev ◽  
Alexander Vinogradov ◽  
Alexey Vinogradov ◽  
Stanislav Karchevsky ◽  
Pavel Ivchenko
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Molecular Hydrogen ◽  
Density Functional ◽  
Effective Agent ◽  
Functional Theory ◽  
Dft Simulation ◽  
Dft Modeling ◽  
Dft Simulations

Zirconocene-mediated selective dimerization of α-olefins usually occurs when precatalyst (η5-C5H5)2ZrCl2 is activated by minimal excess of methylalumoxane (MAO). In this paper, we present the results of density functional theory (DFT) simulation of the initiation, propagation, and termination stages of dimerization and oligomerization of propylene within the framework of Zr-Al binuclear mechanism at M-06x/DGDZVP level of theory. The results of the analysis of the reaction profiles allow to explain experimental facts such as oligomerization of α-olefins at high MAO/(η5-C5H5)2ZrCl2 ratios and increase of the selectivity of dimerization in the presence of R2AlCl. The results of DFT simulations confirm the crucial role of the presence of chloride in the selectivity of dimerization. The molecular hydrogen was found in silico and proven experimentally as an effective agent that increases the rate and selectivity of dimerization.

A density functional theory study on the underwater adhesion of catechol onto a graphite surface

2021 ◽  
Author(s):  
Ramesh Kumar Chitumalla ◽  
Kiduk Kim ◽  
Xingfa Gao ◽  
Joonkyung Jang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Silica Surface ◽  
Graphite Surface ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Wet Adhesion ◽  
Underwater Adhesion ◽  
Dft Simulations ◽  
Periodic Dft

By employing periodic-DFT simulations, we unveil that the wet adhesion of mussels onto a hydrophobic graphite surface is significantly strong and is comparable with that on a hydrophilic silica surface.

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