Friction in Carborane-Based Molecular Rotors Driven by Gas Flow or Electric Field: Classical Molecular Dynamics

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F12%3A00378922" target="_blank" >RIV/61388963:_____/12:00378922 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1021/nn300003x" target="_blank" >http://dx.doi.org/10.1021/nn300003x</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1021/nn300003x" target="_blank" >10.1021/nn300003x</a>

Result language

angličtina

Original language name

Friction in Carborane-Based Molecular Rotors Driven by Gas Flow or Electric Field: Classical Molecular Dynamics

Original language description

Friction in molecular rotors is examined by classical molecular dynamics simulations for grid-mounted azimuthal dipolar molecular rotors, whose rotation is either allowed to decay freely or is driven at GHz frequencies by a flow of rare gas or by a rotating electric field. The rotating parts (rotators) are propeller-shaped. Their two to six blades consist of condensed aromatic rings and are attached to a deltahedral carborane hub, whose antipodal carbons carry [n]staffane axles mounted on a square molecular grid. The dynamic friction constant eta has been derived in several independent ways with similar results. Analysis of free rotation decay yields eta as a continuous exponentially decreasing function of rotor frequency. The calculated dependence offriction torque on frequency resembles the classical macroscopic Stribeck curve. Its relation to rotational potential energy barriers and the key role of the rate of intramolecular vibrational redistribution (IVR) of energy and angular mo

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CC - Organic chemistry

OECD FORD branch

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Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

Z - Vyzkumny zamer (s odkazem do CEZ)

Publication year

2012

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

ACS Nano

ISSN

1936-0851

e-ISSN

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Volume of the periodical

6

Issue of the periodical within the volume

3

Country of publishing house

US - UNITED STATES

Number of pages

14

Pages from-to

1901-1914

UT code for WoS article

000301945900004

EID of the result in the Scopus database

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