Density functional theory for charged fluids

Soft Matter ◽  
2018 ◽  
Vol 14 (28) ◽  
pp. 5878-5887 ◽  
Author(s):  
Jian Jiang ◽  
Valeriy V. Ginzburg ◽  
Zhen-Gang Wang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Layer By Layer ◽  
Charged Fluids ◽  
Functional Theory ◽  
Bjerrum Length

Our improved DFT avoids the unphysical layer-by-layer phase predicted by a previous DFT for a moderately large Bjerrum length.

Experimental and density functional theory investigation of Pt-loaded titanium dioxide/molybdenum disulfide nanohybrid for SO2 gas sensing

2019 ◽  
Vol 43 (12) ◽  
pp. 4900-4907 ◽  
Author(s):  
Dongzhi Zhang ◽  
Maosong Pang ◽  
Junfeng Wu ◽  
Yuhua Cao
Keyword(s):  
Density Functional Theory ◽  
Titanium Dioxide ◽  
Molybdenum Disulfide ◽  
Self Assembly ◽  
High Performance ◽  
Density Functional ◽  
Gas Sensing ◽  
Layer By Layer ◽  
Functional Theory ◽  
So2 Gas

A high-performance sulfur dioxide sensor based on a platinum-loaded titanium dioxide/molybdenum disulfide ternary nanocomposite is synthesized via layer-by-layer self-assembly.

scholarly journals Theoretical Study of Hydrogen on LaFeO3 (010) Surface Adsorption and Subsurface Diffusion

Materials ◽  
2018 ◽  
Vol 11 (12) ◽  
pp. 2347
Author(s):  
Changchang Pan ◽  
Yuhong Chen ◽  
Meiling Zhang ◽  
Lihua Yuan ◽  
Cairong Zhang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Nearest Neighbor ◽  
Theoretical Study ◽  
Rotational Diffusion ◽  
Transition States ◽  
Surface Adsorption ◽  
Diffusion Path ◽  
Layer By Layer ◽  
Functional Theory

Based on density functional theory, this paper studies the adsorption and the subsurface occupation by H on LaFeO3 (010) surface and their corresponding transition states. As shown from the results, the best storage positions of hydrogen are on the O top position of the LaFeO3 (010) surface and the interstice near the oxygen of the subsurface. In addition, the position of surface Fe atom can also store hydrogen, but H atom prefers to adsorb on O atom first. Whether the H atom is adsorbed on O or Fe atom, it is easy diffuse to the nearby more stable O atom. However, the diffusion between the Fe atoms is difficult to occur. The main diffusion path of the H atom from the surface to the subsurface is the process of inward layer by layer around the O atom. With the fracture of the old H–O bond and the formation of the new H–O bond, the H is around O atom to constantly repeat the process of a hopping-rotational diffusion. H diffuses through the nearest neighbor position, which is more favorable than the direct diffusion.

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.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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