The Chemical Interpretation of Magnetization Density Distributions

1980 ◽  
pp. 791-821 ◽  
Author(s):  
J. B. Forsyth
Keyword(s):  
Density Distributions ◽  
Magnetization Density

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.

Orientation density distributions of fibres in paper

1992 ◽  
Vol 7 (3) ◽  
pp. 121-125 ◽  
Author(s):  
Claire Schaffnit ◽  
Jacques Silvy ◽  
C. T.J. Dodson
Keyword(s):  
Density Distributions ◽  
Orientation Density

scholarly journals Two-component galaxy models with a central BH – II. The ellipsoidal case

2020 ◽  
Vol 500 (1) ◽  
pp. 1054-1070
Author(s):  
Luca Ciotti ◽  
Antonio Mancino ◽  
Silvia Pellegrini ◽  
Azadeh Ziaee Lorzad
Keyword(s):  
Dark Matter ◽  
Stellar Dynamics ◽  
Azimuthal Velocity ◽  
Dark Matter Halo ◽  
Gas Flows ◽  
Total Density ◽  
Density Distributions ◽  
Stellar Component ◽  
Two Component ◽  
Analytical Formulae

ABSTRACT Recently, two-component spherical galaxy models have been presented, where the stellar profile is described by a Jaffe law, and the total density by another Jaffe law, or by an r−3 law at large radii. We extend these two families to their ellipsoidal axisymmetric counterparts: the JJe and J3e models. The total and stellar density distributions can have different flattenings and scale lengths, and the dark matter halo is defined by difference. First, the analytical conditions required to have a nowhere negative dark matter halo density are derived. The Jeans equations for the stellar component are then solved analytically, in the limit of small flattenings, also in the presence of a central BH. The azimuthal velocity dispersion anisotropy is described by the Satoh k-decomposition. Finally, we present the analytical formulae for velocity fields near the centre and at large radii, together with the various terms entering the virial theorem. The JJe and J3e models can be useful in a number of theoretical applications, e.g. to explore the role of the various parameters (flattening, relative scale lengths, mass ratios, rotational support) in determining the behaviour of the stellar kinematical fields before performing more time-expensive integrations with specific galaxy models, to test codes of stellar dynamics and in numerical simulations of gas flows in galaxies.

scholarly journals The magnetic helicity density patterns from non-axisymmetric solar dynamo

2021 ◽  
Vol 87 (1) ◽  
Author(s):  
Valery V. Pipin
Keyword(s):  
Magnetic Field ◽  
Differential Rotation ◽  
Conservation Law ◽  
Large Scale ◽  
Solar Dynamo ◽  
Magnetic Helicity ◽  
Dynamo Model ◽  
Density Distributions ◽  
Large Scale Magnetic Field ◽  
Helicity Conservation

We study the helicity density patterns which can result from the emerging bipolar regions. Using the relevant dynamo model and the magnetic helicity conservation law we find that the helicity density patterns around the bipolar regions depend on the configuration of the ambient large-scale magnetic field, and in general they show a quadrupole distribution. The position of this pattern relative to the equator can depend on the tilt of the bipolar region. We compute the time–latitude diagrams of the helicity density evolution. The longitudinally averaged effect of the bipolar regions shows two bands of sign for the density distributions in each hemisphere. Similar helicity density patterns are provided by the helicity density flux from the emerging bipolar regions subjected to surface differential rotation.

scholarly journals Effects of Variable Transport Properties on Heat and Mass Transfer in MHD Bioconvective Nanofluid Rheology with Gyrotactic Microorganisms: Numerical Approach

Coatings ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 231
Author(s):  
Muhammad Awais ◽  
Saeed Ehsan Awan ◽  
Muhammad Asif Zahoor Raja ◽  
Nabeela Parveen ◽  
Wasim Ullah Khan ◽  
...  
Keyword(s):  
Mass Transfer ◽  
Transport Properties ◽  
Heat And Mass Transfer ◽  
Group Analysis ◽  
Numerical Approach ◽  
Validity Of Results ◽  
Gyrotactic Microorganisms ◽  
Transfer Rates ◽  
Buongiorno’S Model ◽  
Density Distributions

Rheology of MHD bioconvective nanofluid containing motile microorganisms is inspected numerically in order to analyze heat and mass transfer characteristics. Bioconvection is implemented by combined effects of magnetic field and buoyancy force. Gyrotactic microorganisms enhance the heat and transfer as well as perk up the nanomaterials’ stability. Variable transport properties along with assisting and opposing flow situations are taken into account. The significant influences of thermophoresis and Brownian motion have also been taken by employing Buongiorno’s model of nanofluid. Lie group analysis approach is utilized in order to compute the absolute invariants for the system of differential equations, which are solved numerically using Adams-Bashforth technique. Validity of results is confirmed by performing error analysis. Graphical and numerical illustrations are prepared in order to get the physical insight of the considered analysis. It is observed that for controlling parameters corresponding to variable transport properties c2, c4, c6, and c8, the velocity, temperature, concentration, and bioconvection density distributions accelerates, respectively. While heat and mass transfer rates increases for convection parameter and bioconvection Rayleigh number, respectively.

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