Bond charge depletion, bond strength and the impact sensitivity of high energetic 1,3,5-triamino 2,4,6-trinitrobenzene (TATB) molecule: A theoretical charge density analysis

2011 ◽  
Vol 967 (2-3) ◽  
pp. 250-256 ◽  
Author(s):  
A. David Stephen ◽  
P. Srinivasan ◽  
P. Kumaradhas
Keyword(s):  
Bond Strength ◽  
Charge Density ◽  
Impact Sensitivity ◽  
Density Analysis ◽  
Bond Charge ◽  
The Impact ◽  
Charge Depletion

ChemInform Abstract: Crystal Structure and Charge Density Analysis of Ca(BH4)2.

ChemInform ◽  
2010 ◽  
Vol 41 (13) ◽  
Author(s):  
T. Noritake ◽  
M. Aoki ◽  
M. Matsumoto ◽  
K. Miwa ◽  
S. Towata ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Charge Density ◽  
Density Analysis

Revisiting the charge density analysis of 2,5-dichloro-1,4-benzoquinone at 20 K

2017 ◽  
Vol 73 (4) ◽  
pp. 654-659 ◽  
Author(s):  
Zhijie Chua ◽  
Bartosz Zarychta ◽  
Christopher G. Gianopoulos ◽  
Vladimir V. Zhurov ◽  
A. Alan Pinkerton
Keyword(s):  
Charge Density ◽  
Electron Density ◽  
Topological Analysis ◽  
Diffraction Measurement ◽  
X Ray Diffraction ◽  
Total Electron Density ◽  
Total Electron ◽  
Structure Factors ◽  
Density Analysis ◽  
Experimental Charge Density

A high-resolution X-ray diffraction measurement of 2,5-dichloro-1,4-benzoquinone (DCBQ) at 20 K was carried out. The experimental charge density was modeled using the Hansen–Coppens multipolar expansion and the topology of the electron density was analyzed in terms of the quantum theory of atoms in molecules (QTAIM). Two different multipole models, predominantly differentiated by the treatment of the chlorine atom, were obtained. The experimental results have been compared to theoretical results in the form of a multipolar refinement against theoretical structure factors and through direct topological analysis of the electron density obtained from the optimized periodic wavefunction. The similarity of the properties of the total electron density in all cases demonstrates the robustness of the Hansen–Coppens formalism. All intra- and intermolecular interactions have been characterized.

scholarly journals Gravitational polarization of the quantum vacuum caused by two point-like bodies

2021 ◽  
Vol 503 (4) ◽  
pp. 5091-5099
Author(s):  
Dragan Slavkov Hajdukovic ◽  
Sergej Walter
Keyword(s):  
Dark Matter ◽  
Solar System ◽  
Charge Density ◽  
Numerical Method ◽  
Quantum Vacuum ◽  
Body System ◽  
Complex Fluid ◽  
The Impact ◽  
The Universe ◽  
Gravitational Charge

ABSTRACT In a recent paper, quantum vacuum was considered as a source of gravity, and the simplest, phenomenon, the gravitational polarization of the quantum vacuum by an immersed point-like body, was studied. In this paper, we have derived the effective gravitational charge density of the quantum vacuum, caused by two immersed point-like bodies. Among others, the obtained result proves that quantum vacuum can have regions with a negative effective gravitational charge density. Hence, quantum vacuum, the ‘ocean’ in which all matter of the Universe is immersed, acts as a complex fluid with a very variable gravitational charge density that might include both positive and negative densities; a crucial prediction that can be tested within the Solar system. In the general case of ${N \ge {\rm{3}}}$ point-like bodies, immersed in the quantum vacuum, the analytical solutions are not possible, and the use of numerical methods is inevitable. The key point is that an appropriate numerical method, for the calculation of the effective gravitational charge density of the quantum vacuum induced by N immersed bodies, might be crucial in description of galaxies, without the involvement of dark matter or a modification of gravity. The development of such a valuable numerical method, is not possible, without a previous (and in this study achieved) understanding of the impact of a two-body system.

scholarly journals Halogen bonding from charge-density analysis

2011 ◽  
Vol 67 (a1) ◽  
pp. C99-C100 ◽  
Author(s):  
E. Espinosa ◽  
T. T. T. Bui ◽  
S. Dahaoui ◽  
E. Aubert ◽  
C. Lecomte ◽  
...  
Keyword(s):  
Charge Density ◽  
Halogen Bonding ◽  
Density Analysis

scholarly journals A Stochastic Optimal Control Approach for Power Management in Plug-In Hybrid Electric Vehicles

2008 ◽  
Author(s):  
Scott J. Moura ◽  
Hosam K. Fathy ◽  
Duncan S. Callaway ◽  
Jeffrey L. Stein
Keyword(s):  
Power Management ◽  
Hybrid Electric Vehicle ◽  
Single Mode ◽  
Stochastic Dynamic ◽  
Electricity Pricing ◽  
Control Approach ◽  
Potential Benefits ◽  
Hybrid Electric ◽  
The Impact ◽  
Charge Depletion

This paper examines the problem of optimally splitting driver power demand among the different actuators (i.e., the engine and electric machines) in a plug-in hybrid electric vehicle (PHEV). Existing studies focus mostly on optimizing PHEV power management for fuel economy, subject to charge sustenance constraints, over individual drive cycles. This paper adds three original contributions to this literature. First, it uses stochastic dynamic programming to optimize PHEV power management over a distribution of drive cycles, rather than a single cycle. Second, it explicitly trades off fuel and electricity usage in a PHEV, thereby systematically exploring the potential benefits of controlled charge depletion over aggressive charge depletion followed by charge sustenance. Finally, it examines the impact of variations in relative fuel-to-electricity pricing on optimal PHEV power management. The paper focuses on a single-mode powersplit PHEV configuration for mid-size sedans, but its approach is extendible to other configurations and sizes as well.

Ab initio charge density analysis of (B6C)2– and B4C3 species — How to describe the bonding pattern?

2006 ◽  
Vol 84 (5) ◽  
pp. 771-781 ◽  
Author(s):  
Cina Foroutan-Nejad ◽  
Gholam Hossein Shafiee ◽  
Abdolreza Sadjadi ◽  
Shant Shahbazian
Keyword(s):  
Quantum Theory ◽  
Carbon Atom ◽  
Charge Density ◽  
Ab Initio ◽  
Atoms In Molecules ◽  
Central Carbon Atom ◽  
B3lyp Method ◽  
Central Carbon ◽  
Density Analysis ◽  
Concrete Ring

In this study, a detailed topological charge density analysis based on the quantum theory of atoms in molecules (QTAIM) developed by Bader and co-workers, has been accomplished (using the B3LYP method) on the CB62– anion and three planar isomers of the C3B4 species, which had been first proposed by Exner and Schleyer as examples of molecules containing hexacoordinate carbon atoms. The analysis uncovers the strong (covalent) interactions of boron atoms as well as the "nondirectional" interaction of central carbon atom with those peripheral atoms. On the other hand, instabilities have been found in the topological networks of (B6C)2– and B4C3(para) species. A detailed investigation of these instabilities demonstrates that the topology of charge density has a floppy nature near the equilibrium geometries of the species under study. Thus, these species seems to be best described as complexes of a relatively concrete ring containing boron or carbon atoms and a central carbon atom that is confined in the plane of the molecule, but with nondirectional interactions with the surrounding atoms.Key words: hypervalency, hexacoordinate carbon, quantum theory of atoms in molecules, charge density analysis, ab initio methods.

The Effect of Dentin Desensitizer on Shear Bond Strength of Conventional and Self-adhesive Resin Luting Cements After Aging

2011 ◽  
Vol 36 (5) ◽  
pp. 492-501 ◽  
Author(s):  
B Stawarczyk ◽  
R Hartmann ◽  
L Hartmann ◽  
M Roos ◽  
M Özcan ◽  
...  
Keyword(s):  
Bond Strength ◽  
Shear Bond Strength ◽  
Water Storage ◽  
Acrylic Resin ◽  
Luting Cements ◽  
Relyx Unicem ◽  
Aging Conditions ◽  
Post Hoc ◽  
The Impact ◽  
Panavia 21

SUMMARY This study tested the impact of Gluma Desensitizer on the shear bond strength (SBS) of two conventional (RelyX ARC, Panavia 21) and two self-adhesive (RelyX Unicem, G-Cem) resin luting cements after water storage and thermocycling. Human third molars (N=880) were embedded in acrylic resin. The buccal dentin was exposed. Teeth were randomly divided into four main groups, and the following cements were adhered: 1) RelyX ARC, 2) Panavia 21, 3) RelyX Unicem, and 4) G-Cem. In half of the teeth in each group, dentin was treated with Gluma Desensitizer. In the conventional cement groups, the corresponding etchant and adhesive systems were applied. SBS of the cements was tested after 1 hour (initial); at 1, 4, 9, 16, and 25 days of water storage; and at 1, 4, 9, 16, and 25 days of thermocycling. SBS data were analyzed by one-way analysis of variance (ANOVA); this was followed by the post hoc Scheffé test and a t-test. Overall, the highest mean SBS (MPa) was obtained by RelyX ARC (ranging from 14.6 ± 3.9 to 17.6 ± 5.2) and the lowest by Panavia 21 in combination with Gluma Desensitizer (ranging from 0.0 to 2.9 ± 1.0). All tested groups with and without desensitizer showed no significant decrease after aging conditions compared with baseline values (p>0.05). Only the Panavia 21/Gluma Desensitizer combination showed a significant decrease after 4 days of thermocyling compared with initial values and 1 day thermocycling. Self-adhesive cements with Gluma Desensitizer showed increased SBS after aging conditions (ranging from 7.4 ± 1.4 to 15.2 ± 3) compared with groups without desensitizer (ranging from 2.6 ± 1.2 to 8.8 ± 2.9). No cohesive failures in dentin were observed in any of the test groups. Although self-adhesive cements with and without desensitizer presented mainly adhesive failures after water storage (95.8%) and thermocyling (100%), conventional cement (RelyX ARC) showed mainly mixed failures (90.8% and 89.2%, after water storage and thermocyling, respectively). Application of the Gluma Desensitizer to dentin before cementation had a positive effect on the SBS of self-adhesive cements.

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