Počet záznamů: 1
Molecular Dynamics Simulations of n-Hexane at 1-Butyl-3-Methylimidazolium bis(trifluoromethylsulfonyl) Imide Interface
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SYSNO ASEP 0394742 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Molecular Dynamics Simulations of n-Hexane at 1-Butyl-3-Methylimidazolium bis(trifluoromethylsulfonyl) Imide Interface Tvůrce(i) Lísal, Martin (UCHP-M) RID, ORCID, SAI
Izák, Pavel (UCHP-M) RID, ORCID, SAIZdroj.dok. Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 139, č. 1 (2013), 014704Poč.str. 15 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova temperature ionic liquids ; electric double-layer ; rutile 110 surface Vědní obor RIV CF - Fyzikální chemie a teoretická chemie CEP GAP106/12/0569 GA ČR - Grantová agentura ČR LH12020 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy Institucionální podpora UCHP-M - RVO:67985858 UT WOS 000321716400033 DOI 10.1063/1.4811673 Anotace Molecular dynamics simulations of n-hexane adsorbed onto the interface of 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl) imide ([bmim][Tf2N]) are performed at three n-hexane surface densities, ranged from 0.7 to 2.3 mu mol/m(2) at 300 K. For [bmim][Tf2N] room-temperature ionic liquid, we use a non-polarizable all-atom force field with the partial atomic charges based on ab initio calculations for the isolated ion pair. The net charges of the ions are +/- 0.89e, which mimics the anion to cation charge transfer and polarization effects. The OPLS-AA force field is employed for modeling of n-hexane. The surface tension is computed using the mechanical route and its value decreases with increase of the n-hexane surface density. The [bmim][Tf2N]/n-hexane interface is analyzed using the intrinsic method, and the structural and dynamic properties of the interfacial, sub-interfacial, and central layers are computed. We determine the surface roughness, global and intrinsic density profiles, and orientation ordering of the molecules to describe the structure of the interface. We further compute the survival probability, normal and lateral self-diffusion coefficients, and re-orientation correlation functions to elucidate the effects of n-hexane on dynamics of the cations and anions in the layers. Pracoviště Ústav chemických procesů Kontakt Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Rok sběru 2014
Počet záznamů: 1