scholarly journals The role of water co-adsorption on the modification of ZnO nanowires using acetic acid

2014 ◽  
Vol 16 (18) ◽  
pp. 8509-8514 ◽  
Author(s):  
Adriel Domínguez ◽  
Svea grosse Holthaus ◽  
Susan Köppen ◽  
Thomas Frauenheim ◽  
Andreia Luisa da Rosa
Keyword(s):  
Density Functional Theory ◽  
Acetic Acid ◽  
Molecular Dynamic ◽  
Density Functional ◽  
Co Adsorption ◽  
Zno Nanowires ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Functional Theory

Density functional theory (DFT) and Car–Parinello molecular dynamic simulations were employed to investigate the interaction of acetic acid with non-polar facets of ultra-thin ZnO nanowires.

scholarly journals Polyelectrolyte chain at thermal equilibrium: A comparison between the density functional theory framework (DFT) and the molecular dynamic simulations (MD)

2021 ◽  
Author(s):  
Mike J. Edwards
Keyword(s):  
Density Functional Theory ◽  
Molecular Dynamic ◽  
Thermal Equilibrium ◽  
Density Functional ◽  
Molecular Dynamic Simulations ◽  
Dynamic Simulations ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Bjerrum Length ◽  
Theory Framework

ABSTRACTBy means of the density functional theory framework (DFT) as well as the molecular dynamic simulations (MD), a polyelectrolyte chain (PE) in the good solvent conditions at thermal equilibrium is studied. The strength of the electrostatic interactions is varied by the Bjerrum length of the solvent. It turns out that average extension of a PE scales with the degree of polymerization, very much similar to a neutral polymer chain in good solvent. Remarkably, the difference between a PE and a neutral chain appears to be solely in the correlations among monomers which are stored in the Virial coefficients. Interestingly, upon increasing the Bjerrum length of solvent, the chain shrinks. This outcome is confirmed by the DFT framework as well as the MD simulations.SIGNIFICANCEThe significance of this study is that it strongly criticizes the idea (already mentioned in T. Kreer, Soft Matter, 12, 3479 (2016)) that the PEs behave similar to a neutral ideal chain. This study could be useful in our understanding of biopolymers.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Density-functional theory calculations of bare and passivated triangular-shaped ZnO nanowires

2007 ◽  
Vol 91 (3) ◽  
pp. 031914 ◽  
Author(s):  
Hu Xu ◽  
A. L. Rosa ◽  
Th. Frauenheim ◽  
R. Q. Zhang ◽  
S. T. Lee
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Zno Nanowires ◽  
Functional Theory

On the role of steric and exchange–correlation effects in halogenated complexes

2021 ◽  
Author(s):  
Mojtaba Alipour ◽  
Parisa Fallahzadeh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Energy Partitioning ◽  
Correlation Effects ◽  
Functional Theory ◽  
Exchange Correlation

Density functional theory formalisms of energy partitioning schemes are utilized to find out what energetic components govern interactions in halogenated complexes.

Sign in / Sign up

Export Citation Format

Share Document