Effects of fluid–solid interaction strength on wetting of graphite-like substrates by water: density functional theory

2021 ◽  
Author(s):  
Orest Pizio ◽  
Stefan Sokołowski
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Interaction Strength ◽  
Water Density ◽  
Functional Theory ◽  
Fluid Solid Interaction

Bonding between the cesium cation and substituted benzoic acids or benzoate anions in the gas phase: A density functional theory and mass spectrometric study

2009 ◽  
Vol 74 (1) ◽  
pp. 167-188 ◽  
Author(s):  
Charly Mayeux ◽  
Lionel Massi ◽  
Jean-François Gal ◽  
Pierre-Charles Maria ◽  
Jaana Tammiku-Taul ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Kinetic Method ◽  
Ion Pairs ◽  
Interaction Strength ◽  
Quadrupole Ion Trap ◽  
Benzoic Acids ◽  
Long Distance ◽  
Functional Theory ◽  
Cesium Cation

Substituent effects on the formation of cesium cation complexes with a series of 17 benzoic acids (AH), benzoates (A–), and the ion pairs (Cs+A–) are studied by density functional theory (DFT) and mass spectrometry. This study is positioned in the context of the fate of cesium in the environment, with emphasis of the influence of natural organic matter and humic substances. The bond length Cs+-(carboxylic O) in the various adduct geometries are discussed as regards the interaction strength, but quantitative relationships are limited by secondary effects arising mostly from long-distance interactions in systems bearing polar groups in meta-position. Relative cesium cation affinities of [Cs+A–] were experimentally determined by the kinetic method, i.e. by dissociating the required cesium cluster formed by electrospray ionization in a quadrupole ion-trap. Experiments and calculations are in agreement, except for the adducts derived from 3- and 4-hydroxybenzoic acids. A change in the localization of the negative charge is proposed as a possible explanation for the divergence.

scholarly journals Modulating the interaction between gold and TiO2nanowires for enhanced solar driven photoelectrocatalytic hydrogen generation

2015 ◽  
Vol 17 (29) ◽  
pp. 19371-19378 ◽  
Author(s):  
P. Sudhagar ◽  
Taeseup Song ◽  
Anitha Devadoss ◽  
Jung Woo Lee ◽  
Marta Haro ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Au Nanoparticles ◽  
Hydrogen Generation ◽  
Interaction Strength ◽  
Functional Theory ◽  
Nitrogen Doped

The interaction strength of Au nanoparticles with pristine and nitrogen doped TiO2nanowire surfaces was analysed using density functional theory and their significance in enhancing the solar driven photoelectrocatalytic properties was elucidated.

scholarly journals Interactions between Sterically Stabilized Nanoparticles: The Effects of Brush Bidispersity and Chain Stiffness

Polymers ◽  
2021 ◽  
Vol 13 (14) ◽  
pp. 2296
Author(s):  
Sergei A. Egorov
Keyword(s):  
Density Functional Theory ◽  
Polymer Brushes ◽  
Density Functional ◽  
Interaction Strength ◽  
Quantitative Agreement ◽  
Simulation Data ◽  
Functional Theory ◽  
Chain Stiffness ◽  
The Density Functional Theory ◽  
Grafted Nanoparticles

Density Functional Theory is employed to study structural properties and interactions between solvent-free polymer-grafted nanoparticles. Both monodisperse and bidisperse polymer brushes with variable chain stiffness are considered. The three major control parameters are the grafting density, the grafted chain length, and its stiffness. The effect of these parameters on the brush-brush overlap and attractive interaction strength is analyzed. The Density Functional Theory results are compared with the available simulation data, and good quantitative agreement is found.

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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