Erratum: Monolayer and multilayer adsorption of water on RU(001) [J. Chem. Phys. 75, 5556 (1981)]

1982 ◽  
Vol 77 (4) ◽  
pp. 2220-2220
Author(s):  
P. A. Thiel ◽  
F. M. Hoffmann ◽  
W. H. Weinberg
Keyword(s):  
Chem Phys ◽  
Multilayer Adsorption ◽  
Adsorption Of Water

scholarly journals Pickett Equation for the Description of Adsorption on Arbitrary Surfaces

2020 ◽  
Vol 4 (2) ◽  
pp. 17
Author(s):  
Volodymyr V. Kutarov ◽  
Eva Schieferstein ◽  
Shanath A. A. Jayaweera
Keyword(s):  
Fractal Dimension ◽  
Water Vapor ◽  
Coal Sample ◽  
Lunar Regolith ◽  
Theoretical Models ◽  
Multilayer Adsorption ◽  
Topological Approach ◽  
Adsorption Of Water ◽  
Adsorption Of Gases ◽  
Adsorption Of Water Vapor

The theory of multilayer adsorption of gases, namely the Pickett equation, has been developed to the case of adsorption on arbitrary surfaces in a molecular and a topological approach. We present the prediction of the fractal dimension for the surface of an adsorbent and for the set of interfaces generated by the growing of layers. The theoretical models correctly predict quantities and qualitative features of the experiment for two systems: adsorption of water vapor (T = 298 K) on the sample of lunar regolith and of nitrogen (T = 77 K) on a coal sample.

Monolayer and multilayer adsorption of water on Ru(001)

1981 ◽  
Vol 75 (11) ◽  
pp. 5556-5572 ◽  
Author(s):  
P. A. Thiel ◽  
F. M. Hoffmann ◽  
W. H. Weinberg
Keyword(s):  
Multilayer Adsorption ◽  
Adsorption Of Water

Multilayer adsorption of water at a rutile TiO2(110) surface: Towards a realistic modeling by molecular dynamics

2004 ◽  
Vol 121 (8) ◽  
pp. 3722-3726 ◽  
Author(s):  
Andreas Kornherr ◽  
Doris Vogtenhuber ◽  
Matthias Ruckenbauer ◽  
Raimund Podloucky ◽  
Gerhard Zifferer
Keyword(s):  
Molecular Dynamics ◽  
Multilayer Adsorption ◽  
Rutile Tio2 ◽  
Realistic Modeling ◽  
Adsorption Of Water

Multilayer adsorption of water on NiO(100) at 120 and 143K

2000 ◽  
Vol 454-456 ◽  
pp. 183-190 ◽  
Author(s):  
R. Reissner ◽  
M. Schulze
Keyword(s):  
Multilayer Adsorption ◽  
Adsorption Of Water

Thermodynamic aspects in the adsorption of polynuclear aromatic hydrocarbons on chrysotile and silica – possible relation to synergistic effects in lung toxicity

1989 ◽  
Vol 67 (2) ◽  
pp. 289-296 ◽  
Author(s):  
Jeanine Fournier ◽  
Bice Fubini ◽  
Vera Bolis ◽  
Henri Pezerat
Keyword(s):  
Adsorption Mechanism ◽  
Organic Molecules ◽  
Synergistic Effects ◽  
Polynuclear Aromatic Hydrocarbons ◽  
Cigarette Smoke Exposure ◽  
Multilayer Adsorption ◽  
Lung Cancers ◽  
Adsorption Of Water ◽  
Ionic Solid ◽  
Covalent Solid

This study is to compare the adsorption of phenanthrene — a polynuclear aromatic hydrocarbon — (apolar molecule) and water (polar molecule) on chrysotile, a mainly ionic solid and on one silica (Aerosil), a covalent solid. The adsorption of water shows that the adsorption capacity and the interaction energies are much higher for chrysotile than for silica. With phenanthrene, the adsorption mechanism on these two materials is very different: on chrysotile — a solid with a surface having a basic character — there is a multilayer adsorption, with lateral interactions between PAH molecules vertically oriented with regard to solid surface, whereas on silica (acidic solid), the PAH molecules are adsorbed flat and form only one layer. Chrysotile turns out to be a much more powerful adsorbent than silica towards both polar molecules and apolar molecules. The calorimetric data concerning the adsorption of phenanthrene on chrysotile in xylene reveal three thermal stages, showing the influence of preadsorbed water and solvent and permit to propose a model of adsorption mechanism. The formation of multilayers of phenanthrene on chrysotile converts its marked hydrophilic surface into a hydrophobic one which may act as a carrier of organic molecules and slowly release them into the biological medium. These phenomena may provide a possible interpretation for some synergistic effects concerning lung cancers observed after asbestos and cigarette-smoke exposure. Keywords: adsorption, phenanthrene, chrysotile, silica, water.

Computational Investigation of the Asymmetry in Photosynthetic Reaction Center Models from First Principles

2020 ◽  
Author(s):  
Denis Artiukhin ◽  
Patrick Eschenbach ◽  
Johannes Neugebauer
Keyword(s):  
Spin Density ◽  
Reaction Center ◽  
Density Functional ◽  
Photosynthetic Reaction Center ◽  
Chem Phys ◽  
Molecular Structures ◽  
Error Characteristic ◽  
Molecular Systems ◽  
Density Distributions ◽  
The Asymmetry

We present a computational analysis of the asymmetry in reaction center models of photosystem I, photosystem II, and bacteria from <i>Synechococcus elongatus</i>, <i>Thermococcus vulcanus</i>, and <i>Rhodobacter sphaeroides</i>, respectively. The recently developed FDE-diab methodology [J. Chem. Phys., 148 (2018), 214104] allowed us to effectively avoid the spin-density overdelocalization error characteristic for standard Kohn–Sham Density Functional Theory and to reliably calculate spin-density distributions and electronic couplings for a number of molecular systems ranging from dimeric models in vacuum to large protein including up to about 2000 atoms. The calculated spin densities showed a good agreement with available experimental results and were used to validate reaction center models reported in the literature. We demonstrated that the applied theoretical approach is very sensitive to changes in molecular structures and relative orientation of molecules. This makes FDE-diab a valuable tool for electronic structure calculations of large photosynthetic models effectively complementing the existing experimental techniques.

Sign in / Sign up

Export Citation Format

Share Document