Počet záznamů: 1
Gas-liquid interface influencing electronic structure of phenol based on molecular dynamics simulations and theoretical X-ray absorption spectroscopy
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SYSNO ASEP 0555842 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Gas-liquid interface influencing electronic structure of phenol based on molecular dynamics simulations and theoretical X-ray absorption spectroscopy Tvůrce(i) Xu, Shaofeng (UFP-V) ORCID
Lukeš, Petr (UFP-V) RID, ORCIDCelkový počet autorů 2 Číslo článku 117378 Zdroj.dok. Journal of Molecular Liquids. - : Elsevier - ISSN 0167-7322
Roč. 341, November (2021)Poč.str. 12 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova dft ; Gas-liquid interface ; Molecular dynamics simulation ; Phenol ; xas Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA19-25026S GA ČR - Grantová agentura ČR Způsob publikování Omezený přístup Institucionální podpora UFP-V - RVO:61389021 UT WOS 000700306300092 EID SCOPUS 85114141175 DOI 10.1016/j.molliq.2021.117378 Anotace The study of atomic-scale molecular properties is vital for understanding mass transfer mechanisms and chemical reactions at the gas-liquid interface of plasma in contact with liquid. In this study, we conducted molecular dynamics simulations based on density functional theory to investigate the influences of the gas-liquid interface on the electronic structure of phenol. The probability distribution of the polar angles of phenol at the gas-liquid interface indicated that the [sbnd]OH group preferred to remain in the liquid phase, contrary to the aromatic ring that preferred to remain in the gaseous phase. The geometric configurations at various polar angles were extracted based on the probability distribution to evaluate the inner-shell X-ray absorption spectra (XAS) of phenol. Moreover, the chemical shifts of all carbon and oxygen atoms were obtained for the atomic-selected merit of XAS. As compared to the gaseous phase, the first transition energies from the O(1s) transition of phenol at the gas-liquid interface decreased by approximately 0.6380 ± 0.3273 eV. Furthermore, the gas-liquid interface disassociated the plane symmetric Cs group and significantly altered the oscillator strengths, thus converting forbidden transition to allowed transition. The data obtained in this study provide insightful guidance for interpreting the experimental XAS and influences of the gas-liquid interface on the molecular electronic structure of phenol. Pracoviště Ústav fyziky plazmatu Kontakt Vladimíra Kebza, kebza@ipp.cas.cz, Tel.: 266 052 975 Rok sběru 2022 Elektronická adresa https://www.sciencedirect.com/science/article/pii/S0167732221021024?via%3Dihub
Počet záznamů: 1