Theoretical equilibrium bipolar charge distributions of chain aggregates with uniform spheres

AbstractCarbon black in the form of nanoparticle chains is used as a reinforcing filler in elastomers. However, the dynamics of the filler particles under tension and their role in the improvement of the mechanical properties of rubber are not well understood. We have studied experimentally the dynamics of isolated nanoparticle chain aggregates (NCAs) of carbon made by laser ablation, and also that of carbon black embedded in a polymer film. In situ studies of stretching and contraction of such chains in the transmission electron microscope (TEM) were conducted under different maximum values of strain. Stretching causes initially folded NCA to reorganize into a straight, taut configuration. Further stretching leads to either plastic deformation and breakage (at 37.4% strain) or to a partial elastic behavior of the chain at small strains (e.g. 2.3% strain). For all cases the chains were very flexible under tension. Similar reorientation and stretching was observed for carbon black chains embedded in a polymer film. Such flexible and elastic nature of NCAs point towards a possible mechanism of reinforcement of rubber by carbon black fillers.

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Toward highly photoluminescent and bipolar charge-transporting conjugated polymers

Macromolecular Symposia ◽

10.1002/1521-3900(200004)154:1<245::aid-masy245>3.0.co;2-# ◽

2000 ◽

Vol 154 (1) ◽

pp. 245-252 ◽

Cited By ~ 1

Author(s):

Zhonghua Peng ◽

Yongchun Pan ◽

Bubin Xu ◽

Jianheng Zhang

Keyword(s):

Conjugated Polymers ◽

Bipolar Charge

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On 3D Potential Field Solutions for Atmospheric Charge Distributions

PIERS Online ◽

10.2529/piers090906170103 ◽

2010 ◽

Vol 6 (4) ◽

pp. 300-306

Author(s):

Geert C. Dijkhuis

Keyword(s):

Potential Field ◽

Charge Distributions

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Chemical Compound Design Using Nuclear Charge Distributions

10.21236/ada559412 ◽

2012 ◽

Author(s):

B. C. Rinderspacher

Keyword(s):

Chemical Compound ◽

Nuclear Charge ◽

Charge Distributions ◽

Compound Design

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Theoretical Computations on the Pyrolysis of Alkyl (dithio)acetates

Letters in Organic Chemistry ◽

10.2174/1570178616666190717123039 ◽

2020 ◽

Vol 17 (3) ◽

pp. 224-233

Author(s):

Xun Zhu ◽

Chen Jian ◽

Xiuqin Zhou ◽

Abdullah M. Asiri ◽

Khalid A. Alamry ◽

...

Keyword(s):

Transition States ◽

Membered Ring ◽

Pyrolysis Process ◽

Alkyl Esters ◽

Charge Distributions ◽

Theoretical Analyses

The pyrolysis of methyl alkyl esters I to III and dithioesters IV to VI were theoretically calculated. All possible pyrolysis paths were considered. Both esters and dithioesters presented three potential paths via six-, four- and five-membered ring transition states, respectively. The calculation processes were calculated using MP2/6-31G(d) set. In-depth theoretical analyses were also presented, including NBO related analyses, synchronicities, and charge distributions, to reveal the detailed pyrolysis process.

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Comparison of non-empirical and semiempirical SCF MO calculations of non-substituted dihydropyridines

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19812068 ◽

1981 ◽

Vol 46 (9) ◽

pp. 2068-2075 ◽

Cited By ~ 13

Author(s):

Stanislav Böhm ◽

Josef Kuthan

Keyword(s):

Ab Initio ◽

Mo Calculations ◽

Charge Distributions ◽

Characteristic Features

Results of ab initio MO calculations of the dihydropyridine molecules I-V are confronted with analogous CNDO/2 and MINDO/3 calculations. The molecular energies calculated by means of the 4-31 G base predict the 6pi-electron isomers I and II to be the most stable dihydropyridine forms in contrast to the STO-3G and CNDO/2 data preferring the 4pi-electron isomers III-V. The charge distributions calculated non-empirically and semiempirically show different characteristic features.

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