Coarse grained models of graphene and graphene oxide for usein aqueous solution.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F20%3A00522212" target="_blank" >RIV/67985858:_____/20:00522212 - isvavai.cz</a>
Result on the web
<a href="https://iopscience.iop.org/article/10.1088/2053-1583/ab6f0c" target="_blank" >https://iopscience.iop.org/article/10.1088/2053-1583/ab6f0c</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1088/2053-1583/ab6f0c" target="_blank" >10.1088/2053-1583/ab6f0c</a>
Alternative languages
Result language
angličtina
Original language name
Coarse grained models of graphene and graphene oxide for usein aqueous solution.
Original language description
Obtaining stable aqueous dispersions of graphene-based materials is a major obstacle in the development and widespread use of graphene in nanotechnology. The efficacy of atomisticnsimulations in obtaining a molecular-level insight into aggregation and exfoliation of graphene/ graphene oxide (GO) is hindered by length and time scale limitations. In this work, we developed coarse-grained (CG) models of graphene/GO sheets, compatible with the polarizable Martini water model, using molecular dynamics, iterative Boltzmann inversion and umbrella sampling simulations. The new CG models accurately reproduce graphene/GO–water radial distribution functions and sheet–sheet aggregation free energies for small graphene (−316 kJ mol−1) and GO (−108 kJ mol−1) reference sheets. Deprotonation of carboxylic acid functionalities stabilize the exfoliated state by electrostatic repulsion, providing they are present at sufficiently high surface concentration. The simulations also highlight the pivotal role played by entropy in controlling the propensity for aggregation or exfoliation. The CG models improve the computational efficiency of simulations by an order of magnitude and the framework presented is transferrable to sheets of different sizes and oxygen contents. They can now be used to provide fundamental physical insights into the stability of dispersions and controlled self-assembly, underpinning the computationalndesign of graphene-containing nanomaterials.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
2D Materials
ISSN
2053-1583
e-ISSN
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Volume of the periodical
7
Issue of the periodical within the volume
2
Country of publishing house
GB - UNITED KINGDOM
Number of pages
16
Pages from-to
025025
UT code for WoS article
000537340300001
EID of the result in the Scopus database
2-s2.0-85082518239