Theoretical Valence Charge Densities for Graphite, Diamond, and LiC6

1984 ◽  
pp. 665-672
Author(s):  
N. A. W. Holzwarth ◽  
Steven G. Louie ◽  
Sohrab Rabii
Keyword(s):  
Charge Densities

scholarly journals Normal Charge Densities in Quantum Critical Superfluids

2020 ◽  
Vol 124 (16) ◽  
Author(s):  
Blaise Goutéraux ◽  
Eric Mefford
Keyword(s):  
Charge Densities ◽  
Quantum Critical

scholarly journals Debye-Hückel Free Energy of an Electric Double Layer with Discrete Charges Located at a Dielectric Interface

Membranes ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 129
Author(s):  
Guilherme Volpe Bossa ◽  
Sylvio May
Keyword(s):  
Free Energy ◽  
Double Layer ◽  
Electric Double Layer ◽  
Low Dielectric Constant ◽  
Surface Charges ◽  
Dielectric Interface ◽  
Charge Densities ◽  
Low Dielectric ◽  
Poisson Boltzmann ◽  
The Continuum

Poisson–Boltzmann theory provides an established framework to calculate properties and free energies of an electric double layer, especially for simple geometries and interfaces that carry continuous charge densities. At sufficiently small length scales, however, the discreteness of the surface charges cannot be neglected. We consider a planar dielectric interface that separates a salt-containing aqueous phase from a medium of low dielectric constant and carries discrete surface charges of fixed density. Within the linear Debye-Hückel limit of Poisson–Boltzmann theory, we calculate the surface potential inside a Wigner–Seitz cell that is produced by all surface charges outside the cell using a Fourier-Bessel series and a Hankel transformation. From the surface potential, we obtain the Debye-Hückel free energy of the electric double layer, which we compare with the corresponding expression in the continuum limit. Differences arise for sufficiently small charge densities, where we show that the dominating interaction is dipolar, arising from the dipoles formed by the surface charges and associated counterions. This interaction propagates through the medium of a low dielectric constant and alters the continuum power of two dependence of the free energy on the surface charge density to a power of 2.5 law.

scholarly journals Exploiting the Amazing Diversity of Natural Source-Derived Polysaccharides: Modern Procedures of Isolation, Engineering, and Optimization of Antiviral Activities

Polymers ◽  
2020 ◽  
Vol 13 (1) ◽  
pp. 136
Author(s):  
Bimalendu Ray ◽  
Martin Schütz ◽  
Shuvam Mukherjee ◽  
Subrata Jana ◽  
Sayani Ray ◽  
...  
Keyword(s):  
Structural Characteristics ◽  
Antiviral Drug ◽  
Natural Source ◽  
Target Interaction ◽  
Charge Densities ◽  
Linkage Pattern ◽  
Naturally Occurring ◽  
Antiviral Activities ◽  
One Step

Naturally occurring polysaccharide sulfates are highly diverse, owning variations in the backbone structure, linkage pattern and stereochemistry, branching diversity, sulfate content and positions of sulfate group(s). These structural characteristics bring about diverse sulfated polymers with dissimilar negative charge densities and structure–activity relationships. Herein, we start with a short discussion of techniques needed for extraction, purification, chemical sulfation, and structural characterization of polysaccharides. Processes of isolation and sulfation of plant-derived polysaccharides are challenging and usually involve two steps. In this context, we describe an integrated extraction-sulfation procedure that produces polysaccharide sulfates from natural products in one step, thereby generating additional pharmacological activities. Finally, we provide examples of the spectrum of natural source-derived polysaccharides possessing specific features of bioactivity, in particular focusing on current aspects of antiviral drug development and drug–target interaction. Thus, the review presents a detailed view on chemically engineered polysaccharides, especially sulfated derivatives, and underlines their promising biomedical perspectives.

scholarly journals Observables in inhomogeneous ground states at large global charge

2021 ◽  
Vol 2021 (8) ◽  
Author(s):  
Simeon Hellerman ◽  
Nozomu Kobayashi ◽  
Shunsuke Maeda ◽  
Masataka Watanabe
Keyword(s):  
Ground State Energy ◽  
Ground State ◽  
State Energy ◽  
Point Function ◽  
Ground State Configuration ◽  
Charge Densities ◽  
Direct Extension ◽  
Fixed Set ◽  
State Configuration ◽  
Large Charge

Abstract As a sequel to previous work, we extend the study of the ground state configuration of the D = 3, Wilson-Fisher conformal O(4) model. In this work, we prove that for generic ratios of two charge densities, ρ1/ρ2, the ground-state configuration is inhomogeneous and that the inhomogeneity expresses itself towards longer spatial periods. This is the direct extension of the similar statements we previously made for ρ1/ρ2 ≪ 1. We also compute, at fixed set of charges, ρ1, ρ2, the ground state energy and the two-point function(s) associated with this inhomogeneous configuration on the torus. The ground state energy was found to scale (ρ1 + ρ2)3/2, as dictated by dimensional analysis and similarly to the case of the O(2) model. Unlike the case of the O(2) model, the ground also strongly violates cluster decomposition in the large-volume, fixed-density limit, with a two-point function that is negative definite at antipodal points of the torus at leading order at large charge.

scholarly journals Polyelectrolyte Gels Formed by Filamentous Biopolymers: Dependence of Crosslinking Efficiency on the Chemical Softness of Divalent Cations

Gels ◽  
2021 ◽  
Vol 7 (2) ◽  
pp. 41
Author(s):  
Katrina Cruz ◽  
Yu-Hsiu Wang ◽  
Shaina A. Oake ◽  
Paul A. Janmey
Keyword(s):  
Alkaline Earth ◽  
Divalent Cations ◽  
Transition Metal Ions ◽  
Atomic Weight ◽  
Mechanical Resistance ◽  
Flexible Polymers ◽  
Interpenetrating Networks ◽  
Charge Densities ◽  
Polyelectrolyte Gels ◽  
Different Types

Filamentous anionic polyelectrolytes are common in biological materials. Some examples are the cytoskeletal filaments that assemble into networks and bundled structures to give the cell mechanical resistance and that act as surfaces on which enzymes and other molecules can dock. Some viruses, especially bacteriophages are also long thin polyelectrolytes, and their bending stiffness is similar to those of the intermediate filament class of cytoskeletal polymers. These relatively stiff, thin, and long polyelectrolytes have charge densities similar to those of more flexible polyelectrolytes such as DNA, hyaluronic acid, and polyacrylates, and they can form interpenetrating networks and viscoelastic gels at volume fractions far below those at which more flexible polymers form hydrogels. In this report, we examine how different types of divalent and multivalent counterions interact with two biochemically different but physically similar filamentous polyelectrolytes: Pf1 virus and vimentin intermediate filaments (VIF). Different divalent cations aggregate both polyelectrolytes similarly, but transition metal ions are more efficient than alkaline earth ions and their efficiency increases with increasing atomic weight. Comparison of these two different types of polyelectrolyte filaments enables identification of general effects of counterions with polyelectrolytes and can identify cases where the interaction of the counterions and the filaments exhibits stronger and more specific interactions than those of counterion condensation.

Nuclear Magnetic Resonance Chemical Shifts of some Monosubstituted Isothiazoles

1975 ◽  
Vol 53 (4) ◽  
pp. 596-603 ◽  
Author(s):  
Roderick E. Wasylishen ◽  
Thomas R. Clem ◽  
Edwin D. Becker
Keyword(s):  
Nuclear Magnetic Resonance ◽  
Magnetic Resonance ◽  
Chemical Shifts ◽  
Substituent Effects ◽  
Charge Densities ◽  
Monosubstituted Benzenes ◽  
Proton Chemical Shifts ◽  
Nuclear Magnetic

Carbon-13 and proton chemical shifts have been measured for several monosubstituted isothiazoles. Substituent effects upon these chemical shifts are compared with those observed for monosubstituted benzenes, pyridines, and thiophenes. In general the observed substituent effects in the isothiazoles and thiophenes closely parallel one another. Correlations between the observed carbon-13 Chemical shifts and CNDO/2 calculated charge densities are examined.

scholarly journals Changes in Polarization Position Angle across the Eclipse in the Double Pulsar System

2012 ◽  
Vol 8 (S291) ◽  
pp. 580-582
Author(s):  
R. Yuen ◽  
R. N. Manchester ◽  
M. Burgay ◽  
F. Camilo ◽  
M. Kramer ◽  
...  
Keyword(s):  
Radio Telescope ◽  
Faraday Rotation ◽  
Position Angle ◽  
Charge Densities

AbstractWe investigate the changes in polarization position angle in radiation from pulsar A around the eclipse in the Double Pulsar system PSR J0737-3039A/B at the 20 cm and 50 cm wavelengths using the Parkes 64-m radio telescope. The changes are ~ 2σ during and shortly after the eclipse at 20 cm but less significant at 50 cm. We show that the changes in position angle during the eclipse can be modelled by differential synchrotron absorption in the eclipse regions. Position angle changes after the eclipse are interpreted as Faraday rotation in the magnetotail of pulsar B. Implied charge densities are consistent with the Goldreich-Julian density, suggesting that the particle energies in the magnetotail are mildly relativistic.

scholarly journals EXPANSION FORMULAE FOR ONE- AND TWO-CENTER CHARGE DENSITIES OVER COMPLETE ORTHONORMAL SETS OF EXPONENTIAL TYPE ORBITALS AND THEIR USE IN EVALUATION OF MULTICENTER–MULTIELECTRON INTEGRALS

2009 ◽  
Vol 08 (04) ◽  
pp. 597-602 ◽  
Author(s):  
I. I. GUSEINOV
Keyword(s):  
Exponential Type ◽  
Overlap Integrals ◽  
Charge Densities ◽  
Hartree Fock ◽  
Expansion Formulae ◽  
Multicenter Multielectron Integrals ◽  
Explicitly Correlated ◽  
Explicitly Correlated Methods ◽  
Exponential Type Orbitals ◽  
The One

The series expansion formulae are established for the one- and two-center charge densities over complete orthonormal sets of Ψα-exponential type orbitals (Ψα-ETO α = 1,0,-1,-2,…) introduced by the author. Three-center overlap integrals of Ψα appearing in these relations are expressed through the two-center overlap integrals between Ψα-orbitals. The general formulae obtained for the charge densities are utilized for the evaluation of arbitrary multicenter–multielectron integrals occurring when the complete orthonormal sets of Ψα-ETO are used as basis functions in the Hartree–Fock–Roothaan and explicitly correlated methods. The relationships for charge densities and multicenter–multielectron integrals obtained are valid for the arbitrary quantum numbers, screening constants, and location of Ψα-orbitals.

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