Computational chemistry for molecular electronics

Krstić, Predrag; Dean, D. J.; Xg, Zhang; Keffer, David J.; Leng, YS; Cummings, Peter T.; Wells, Jack

doi:10.1016/s0927-0256(03)00116-2

Cited by 43 publications

(35 citation statements)

References 55 publications

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“…Relevant examples of practical interest include: structural analysis of composite (Belsky et al, 1995;Xia and Curtin, 2001), biological (Travkin and Catton, 1995) and turbulent flows (Filippova et al, 2001), fine-scale laminates (Raghavan et al, 2001) and crystalline microstructures (Lee et al, 2004), air quality assessment (Russell and Kumar, 1996), flows through porous media (Bryant and Thompson, 2001), large-scale molecular dynamic simulations (Krsti et al, 2003), chemistry (Raimondeau and Vlachos, 2002), and a multitude of others. In stark contrast with the multiscale behaviour exhibited by such problems, classical computational methods for the numerical simulation of multiscale physical phenomena have been designed to operate at a certain preselected scale fixed by the choice of a discretisation parameter.…”

Section: Introductionmentioning

confidence: 99%

Multiscale modelling in biofluidynamics: Application to reconstructive paediatric cardiac surgery

Migliavacca

Balossino

Pennati

et al. 2006

Journal of Biomechanics

161

131

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Section: Introductionmentioning

confidence: 99%

Multiscale modelling in biofluidynamics: Application to reconstructive paediatric cardiac surgery

Migliavacca

Balossino

Pennati

et al. 2006

Journal of Biomechanics

161

131

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“…As shown [30,34], dust particles can be accelerated by plasma flow in the recycling region to large velocities (10-100 m/s), and they can escape the recycling region due to a successive sequence of collisions with the corrugated surface of the divertor plate, thus moving far from the wall toward the core plasma. However, little attention has been paid so far to the simulation of plasma-surface interactions leading to dust production (although one can expect that relevant multi-scale modeling efforts may come from other research fields, for example, computational chemistry [35]). Recent theoretical estimates [34] and experiments [15,61] indicate that evaporation of dust particles in plasmas results in a significant de-localized source of impurities.…”

Section: Introductionmentioning

confidence: 99%

Dust-particle transport in tokamak edge plasmas

Pigarov

Krasheninnikov

Soboleva³

et al. 2005

Physics of Plasmas

140

120

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Dust particulates in the size range of 10nm-100µm are found in all fusion devices. Such dust can be generated during tokamak operation due to strong plasma/material-surface interactions. Some recent experiments and theoretical estimates indicate that dust particles can provide an important source of impurities in the tokamak plasma. Moreover, dust can be a serious threat to the safety of next-step fusion devices. In this paper, recent experimental observations on dust in fusion devices are reviewed. A physical model for dust transport simulation, and a newly developed code DUSTT, are discussed. The DUSTT code incorporates both dust dynamics due to comprehensive dust-plasma interactions as well as the effects of dust heating, charging, and evaporation. The code tracks test dust particles in realistic plasma backgrounds as provided by edge-plasma transport codes. Results are presented for dust transport in current and next-step tokamaks. The effect of dust on divertor plasma profiles and core plasma contamination is examined.3

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“…Although problems with the application of density functional theory have been pointed out by various authors [15][16][17][18] , we believe that an important factor is the difference between the perfect bonding geometry (A) depicted in theoretical calculations and the actual experimental geometry which is not known. Accordingly, we model two alternate geometries for the C10 molecule:…”

Section: Methods and Resultsmentioning

confidence: 93%

Electron tunneling through alkanedithiol molecules

et al. 2005

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We report on first principles calculations of the tunneling current across n-alkanedithiol molecules (n = 4,6,8,10,12) sandwiched between two Au {111} electrodes. The conductance drops exponentially with increased chain length with decay parameter β n = 0.9. The results are compared with scanning tunneling microscopy measurements on decanedithiol and with other n-alkanedithiol (n = 6,8,10) results in the literature. The theoretical results are found to be an order of magnitude larger than experimental values but follow the same trend. However, two additional, more realistic, geometries are modeled by changing the bond type and by combining the first-principles results with a Wentzel-Kramer-Brillouin (WKB) expression for tunneling across the air gap that is invariably present during scanning tunneling microscopy (STM) measurements. These results are more compatible with the experimental data.

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Computational chemistry for molecular electronics

Cited by 43 publications

References 55 publications

Multiscale modelling in biofluidynamics: Application to reconstructive paediatric cardiac surgery

Multiscale modelling in biofluidynamics: Application to reconstructive paediatric cardiac surgery

Dust-particle transport in tokamak edge plasmas

Electron tunneling through alkanedithiol molecules

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