Počet záznamů: 1
Coarse grained models of graphene and graphene oxide for usein aqueous solution.
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SYSNO ASEP 0522212 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Coarse grained models of graphene and graphene oxide for usein aqueous solution. Tvůrce(i) Williams, Ch.D. (GB)
Lísal, Martin (UCHP-M) RID, ORCID, SAIČíslo článku 025025 Zdroj.dok. 2D Materials. - : Institute of Physics Publishing - ISSN 2053-1583
Roč. 7, č. 2 (2020)Poč.str. 16 s. Jazyk dok. eng - angličtina Země vyd. GB - Velká Británie Klíč. slova molecular simulation ; graphene oxide ; coarse graining Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry Způsob publikování Open access Institucionální podpora UCHP-M - RVO:67985858 UT WOS 000537340300001 EID SCOPUS 85082518239 DOI 10.1088/2053-1583/ab6f0c Anotace 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 atomistic
simulations 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 computational
design of graphene-containing nanomaterials.Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2021 Elektronická adresa https://iopscience.iop.org/article/10.1088/2053-1583/ab6f0c
Počet záznamů: 1