Hard dumbbells in contact with a hard wall: An application of the density functional theory

1991 ◽  
Vol 95 (10) ◽  
pp. 7513-7517 ◽  
Author(s):  
S. Sokol/owski
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Hard Wall ◽  
Functional Theory ◽  
The Density Functional Theory

scholarly journals The study of uniaxial–biaxial phase transition of confined hard ellipsoids using density functional theory

2017 ◽  
Vol 28 (05) ◽  
pp. 1750068 ◽  
Author(s):  
M. Moradi ◽  
B. Binaei Ghotbabadi ◽  
R. Aliabadi
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Density Functional ◽  
Order Parameters ◽  
Hard Wall ◽  
Density Profiles ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Grand Potential ◽  
Hypernetted Chain

The density profiles and corresponding order parameters of the hard ellipsoids confined between two hard walls and also in contact with a single hard wall are studied using the density functional theory (DFT). The hypernetted-chain (HNC) approximation is used to write excess grand potential of the system with respect to the bulk value. To simplify the calculations, we use restricted orientation model (ROM) for the orientation of ellipsoids to find the density profiles and order parameters. DFT shows that there is a uniaxial–biaxial (U–B) phase transition near a single hard wall and also between two hard walls for a fluid consisting of uniaxial hard ellipsoidal particles with finite elongation.

DENSITY PROFILES OF A HARD GAUSSIAN OVERLAP FLUID BETWEEN HARD WALLS

2005 ◽  
Vol 19 (10) ◽  
pp. 1717-1729 ◽  
Author(s):  
M. MORADI ◽  
A. AVAZPOUR
Keyword(s):  
Density Functional Theory ◽  
Integral Equation ◽  
Correlation Function ◽  
Density Functional ◽  
Direct Correlation Function ◽  
Hard Wall ◽  
Density Profiles ◽  
Functional Theory ◽  
Orientation Model ◽  
The Density Functional Theory

The density profiles of a hard Gaussian overlap (HGO) fluid confined in between hard walls and in contact with a hard wall are studied using the density functional theory. The hyper-netted chain (HNC) approximation is used to find the coupled integral equations for the density profiles. The restricted orientation model (ROM) is used. The required homogeneous direct correlation function (DCF) is obtained by solving Ornstein–Zernike (OZ) integral equation numerically, using the Precus–Yevick (PY) approximation and the procedure mentioned by Letz and Latz [Phys. Rev.E60, 5865 (1999)]. We also obtained the DCF of hard ellipsoidal (HE) fluid by using the modified closest approach introduced by Rickayzen [Mol. Phys.68, 903 (1989)]. For both HGO and HE, we calculate the density profiles of molecules parallel and perpendicular to the walls and we compare the results. The calculations are performed for various values of packing fractions of the fluid and various molecular elongations. For moderate elongations, k≤3, the results for HGO and HE are almost the same, especially for the density profile of the molecules parallel to the walls but for k=5 there are some discrepancies between the results, in particular for the density profiles of the molecules perpendicular to the walls.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

A trinuclear chromium(III) chlorocarbyne

2021 ◽  
Author(s):  
Takashi Kurogi ◽  
Keiichi Irifune ◽  
Takahiro Enoki ◽  
Kazuhiko Takai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Terminal Alkynes ◽  
Functional Theory ◽  
The Density Functional Theory

Reduction of CCl4 by CrCl2 in THF afforded a trinuclear chromium(III) carbyne [CrCl(thf)2)]3(μ3-CCl)(μ-Cl)3. The chlorocarbyne complex reacted with aldehydes to afford chloroallylic alcohols and terminal alkynes. The density functional theory...

Boron nitride zigzag nanoribbons: optimal thermoelectric systems

2015 ◽  
Vol 17 (34) ◽  
pp. 22448-22454 ◽  
Author(s):  
K. Zberecki ◽  
R. Swirkowicz ◽  
J. Barnaś
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Thermoelectric Effects ◽  
Functional Theory ◽  
Thermoelectric Systems ◽  
The Density Functional Theory ◽  
Boron Nitride Nanoribbons

Conventional and spin related thermoelectric effects in zigzag boron nitride nanoribbons are studied theoretically within the Density Functional Theory (DFT) approach.

Sign in / Sign up

Export Citation Format

Share Document