Quantum chemical calculation of electron transfer at metal/polymer interfaces

Shirakawa, Yoshiyuki; Naoto,; Yoshida, Mikio; Takashima, Ryusuke; Shimosaka, Atsuko; Hidaka, Jusuke

doi:10.1016/j.apt.2010.05.007

Cited by 18 publications

(16 citation statements)

References 10 publications

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“…This result showed that quantum chemical calculations are applicable to the evaluation of the triboelectric charging of polymers. Yoshida et al (2006) and Shirakawa et al (2008) studied the charge transfers for a polymer-metal contact system using another molecular orbital method, paying attention to surface defects. When an atom is missing a neighbor to which it would be able to bind, a dangling bond occurs.…”

Section: Quantum Chemical Calculationmentioning

confidence: 99%

“…The densities of the states (DOS) of the PTFE with the dangling bond obtained by the quantum chemical calculation are shown in Fig. 8 (Shirakawa et al, 2008). A zero value of the vertical-axis is equal to the HOMO level of the PTFE.…”

Section: Quantum Chemical Calculationmentioning

confidence: 99%

“…8. Electron density of surface states of PTFE contacting with aluminum (Shirakawa et al, 2008). respectively, increase and decrease of electrons by contact charging) (Yoshida et al, 2006).…”

Section: Appendix C Equations Of Probability Density Function Of Spementioning

confidence: 99%

See 2 more Smart Citations

Triboelectric charging of powders: A review

Matsusaka

Maruyama

Matsuyama

et al. 2010

Chemical Engineering Science

518

336

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Particles are often electrostatically charged by frictional contact during powder-handling operations. This phenomenon is called 'triboelectric charging' or 'contact electrification'. The charged particles cause problems such as particle deposition and adhesion. In addition, if particles are excessively charged, an electrostatic discharge may occur, which can pose a risk of fire and explosion hazards; thus, to mitigate the adverse effects, it is important to elucidate the underlying triboelectric charging mechanisms. The electrostatics is, on the other hand, very useful in a number of applications that have been developed using the principles. In this review, the basic concepts and theories of charge transfer between solid surfaces are summarized, and chemical factors depending on materials and environmental effects are described. To theoretically analyze the process of particle charging, relevant models are discussed. Using the models, particle charging by repeated impacts on a wall is formulated. To experimentally evaluate particle charging, measurement and characterization methods are outlined. Furthermore, important applications and computer simulations are described.

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Section: Quantum Chemical Calculationmentioning

confidence: 99%

Section: Quantum Chemical Calculationmentioning

confidence: 99%

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Triboelectric charging of powders: A review

Matsusaka

Maruyama

Matsuyama

et al. 2010

Chemical Engineering Science

518

336

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“…Specific electron transfer models have been developed for electrification in metalinsulator contact, for example; involving an effective potential difference (Davies 1969) or performing quantum chemical (electron state) calculations (Shirakawa et al 2008). Other models have also studied multiple surface impacts; one involved a capacitance charging model including charge relaxation (electrical discharge) (Matsusyama and Yamamoto 2006).…”

Section: Models and Theories For Dust And Sand Electrificationmentioning

confidence: 99%

Applications of Electrified Dust and Dust Devil Electrodynamics to Martian Atmospheric Electricity

et al. 2016

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Atmospheric transport and suspension of dust frequently brings electrification, which may be substantial. Electric fields of 10 kV m −1 to 100 kV m −1 have been observed at the surface beneath suspended dust in the terrestrial atmosphere, and some electrification has been observed to persist in dust at levels to 5 km, as well as in volcanic plumes. The interaction between individual particles which causes the electrification is incompletely understood, and multiple processes are thought to be acting. A variation in particle charge with particle size, and the effect of gravitational separation explains to, some extent, the charge structures observed in terrestrial dust storms. More extensive flow-based modelling demonstrates that bulk electric fields in excess of 10 kV m −1 can be obtained rapidly (in less than 10 s) from rotating dust systems (dust devils) and that terrestrial breakdown fields can be obtained. Modelled profiles of electrical conductivity in the Martian atmosphere suggest the possibility of dust electrification, and dust devils have been suggested as a mechanism of charge separation able to maintain current flow between one region of the atmosphere and another, through a global circuit. Fundamental new understanding of Martian atmospheric electricity will result from the ExoMars mission, which carries the DREAMS (Dust characterization, Risk Assessment, and Environment Analyser on the Martian Surface)-B R.G. Harrison

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“…As to be expected, first‐principles calculations [and mostly density‐functional theory (DFT)] have been carried out for quantitative studies but do not provide explanations for all observed effects and are currently restricted to periodic solids and elastic electron transfer. [ 20–26 ] Indeed, it is even questionable as to whether they all computed charge transfer. For example, Zhang and Shao [ 22 ] clearly did not since they relaxed a system consisting of both materials—this amounts to bond creation between the two materials and the “charge transfer” they calculated is simply a bond polarity.…”

Section: Introductionmentioning

confidence: 99%

Quantum Theory of Contact Electrification for Fluids and Solids

Willatzen

Voon

Wang

2020

Adv Funct Materials

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A unified quantum‐mechanical model of contact electrification that provides a microscopic basis for the Volta–Helmholtz–Montgomery hypothesis is presented. The model can represent metals, semiconductors, or insulators, in either fluid or solid phase, and with an effective electron transfer parameter as the driving mechanism. Known experimental results such as the charging of similar materials, the charging of similar materials with different contact orientation, the surface charge mosaic, and the higher efficiency of charge transfer for a liquid–solid contact, compared to a solid–solid one, are reproduced. A quantum‐mechanical charge oscillation in the femtosecond to picosecond regime is predicted to take place. Coulomb interaction is found to have an impact on not just the charge transferred but also the period of charge oscillation.

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Quantum chemical calculation of electron transfer at metal/polymer interfaces

Cited by 18 publications

References 10 publications

Triboelectric charging of powders: A review

Triboelectric charging of powders: A review

Applications of Electrified Dust and Dust Devil Electrodynamics to Martian Atmospheric Electricity

Quantum Theory of Contact Electrification for Fluids and Solids

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