Self-Organization of 1-Methylnaphthalene on the Surface of
Artificial Snow Grains: A Combined Experimental–Computational
Approach

J 2011

Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental–Computational Approach

HEGER, Dominik, Dana NACHTIGALLOVÁ, František SURMAN, Ján KRAUSKO, Beáta MAGYAROVÁ et. al.

Základní údaje

Originální název

Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental–Computational Approach

Autoři

HEGER, Dominik (203 Česká republika, domácí), Dana NACHTIGALLOVÁ (203 Česká republika), František SURMAN (203 Česká republika, domácí), Ján KRAUSKO (703 Slovensko, domácí), Beáta MAGYAROVÁ (703 Slovensko, domácí), Miroslav BRUMOVSKÝ (203 Česká republika, domácí), Miroslav RUBEŠ (203 Česká republika), Ivan GLADICH (203 Česká republika) a Petr KLÁN (203 Česká republika, garant, domácí)

Vydání

The Journal of Physical Chemistry A, Washington, Americal Chemical Society, 2011, 1089-5639

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10401 Organic chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Impakt faktor

Impact factor: 2.946

Kód RIV

RIV/00216224:14310/11:00050097

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1021/jp205627a

UT WoS

000295700600033

Klíčová slova anglicky

Air-snow exchange; artificial snow; specific surface area; monolayer coverage; 1-methylnaphthalene; fluorescence; excimer; molecular dynamics simulations; DFT and CC2 calculations.

Štítky

AKR, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 1. 4. 2015 22:20, prof. RNDr. Petr Klán, Ph.D.

Anotace

V originále

A combined experimental-computational approach was used to study the self-organization and microenvironment of 1-methylnaphthalene (1MN) deposited on the surface of artificial snow grains from vapors at 238 K. The specific surface area of this snow (1.1 x 104 cm2 g-1), produced by spraying very fine droplets of pure water from a nebulizer into liquid nitrogen, was determined using valerophenone photochemistry to estimate the surface coverage by 1MN. Fluorescence spectroscopy at 77 K, in combination with molecular dynamics simulations, and DFT and CC2 calculations, provided evidence for the occurrence of ground- and excited-state complexes (excimers) and other associates of 1MN on the snow grains’ surface. Only weak excimer fluorescence was observed for a loading of 5 x 10-6 mol kg-1, which is 2-3 orders of magnitude below monolayer coverage. However, the results indicate that the formation of excimers is favored at higher surface loadings (5 x 10-5 mol kg-1), albeit still being below monolayer coverage. The calculations of excited states of monomer and associated moieties suggested that a parallel-displaced arrangement is responsible for the excimer emission observed experimentally, although some other associations, such as T-shape dimer structures which do not provide excimer emission, can still be relatively abundant at this surface concentration. The hydrophobic 1MN molecules, deposited on the ice surface, which is covered by a relatively flexible quasi-liquid layer at 238 K, are then assumed to be capable of dynamic motion resulting in the formation of energetically preferred associations to some extent. The environmental implications of organic compounds’ deposition on snow grains and ice are discussed.

Návaznosti

ED0001/01/01, projekt VaV

Název: CETOCOEN

GAP503/10/0947, projekt VaV

Název: Důsledky fotochemické aktivity organických polutantů v polárních oblastech

Investor: Grantová agentura ČR, Důsledky fotochemické aktivity organických polutantů v polárních oblastech

MSM0021622412, záměr

Název: Interakce mezi chemickými látkami, prostředím a biologickými systémy a jejich důsledky na globální, regionální a lokální úrovni (INCHEMBIOL) (Akronym: INCHEMBIOL)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Interakce mezi chemickými látkami, prostředím a biologickými systémy a jejich důsledky na globální , regionální a lokální úrovni

Citovat

HEGER, Dominik, Dana NACHTIGALLOVÁ, František SURMAN, Ján KRAUSKO, Beáta MAGYAROVÁ, Miroslav BRUMOVSKÝ, Miroslav RUBEŠ, Ivan GLADICH a Petr KLÁN. Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental–Computational Approach. The Journal of Physical Chemistry A. Washington: Americal Chemical Society, 2011, roč. 115, č. 41, s. 11412-11422. ISSN 1089-5639. Dostupné z: https://dx.doi.org/10.1021/jp205627a.

@article{955970,
   author = {Heger, Dominik and Nachtigallová, Dana and Surman, František and Krausko, Ján and Magyarová, Beáta and Brumovský, Miroslav and Rubeš, Miroslav and Gladich, Ivan and Klán, Petr},
   article_location = {Washington},
   article_number = {41},
   doi = {http://dx.doi.org/10.1021/jp205627a},
   keywords = {Air-snow exchange; artificial snow; specific surface area; monolayer coverage; 1-methylnaphthalene; fluorescence; excimer; molecular dynamics simulations; DFT and CC2 calculations.},
   language = {eng},
   issn = {1089-5639},
   journal = {The Journal of Physical Chemistry A},
   title = {Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental–Computational Approach},
   volume = {115},
   year = {2011}
}

TY  - JOUR
ID  - 955970
AU  - Heger, Dominik - Nachtigallová, Dana - Surman, František - Krausko, Ján - Magyarová, Beáta - Brumovský, Miroslav - Rubeš, Miroslav - Gladich, Ivan - Klán, Petr
PY  - 2011
TI  - Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental–Computational Approach
JF  - The Journal of Physical Chemistry A
VL  - 115
IS  - 41
SP  - 11412-11422
EP  - 11412-11422
PB  - Americal Chemical Society
SN  - 10895639
KW  - Air-snow exchange
KW  - artificial snow
KW  - specific surface area
KW  - monolayer coverage
KW  - 1-methylnaphthalene
KW  - fluorescence
KW  - excimer
KW  - molecular dynamics simulations
KW  - DFT and CC2 calculations.
N2  - A combined experimental-computational approach was used to study the self-organization and microenvironment of 1-methylnaphthalene (1MN) deposited on the surface of artificial snow grains from vapors at 238 K. The specific surface area of this snow (1.1 x 104 cm2 g-1), produced by spraying very fine droplets of pure water from a nebulizer into liquid nitrogen, was determined using valerophenone photochemistry to estimate the surface coverage by 1MN. Fluorescence spectroscopy at 77 K, in combination with molecular dynamics simulations, and DFT and CC2 calculations, provided evidence for the occurrence of ground- and excited-state complexes (excimers) and other associates of 1MN on the snow grains’ surface. Only weak excimer fluorescence was observed for a loading of 5 x 10-6 mol kg-1, which is 2-3 orders of magnitude below monolayer coverage. However, the results indicate that the formation of excimers is favored at higher surface loadings (5 x 10-5 mol kg-1), albeit still being below monolayer coverage. The calculations of excited states of monomer and associated moieties suggested that a parallel-displaced arrangement is responsible for the excimer emission observed experimentally, although some other associations, such as T-shape dimer structures which do not provide excimer emission, can still be relatively abundant at this surface concentration. The hydrophobic 1MN molecules, deposited on the ice surface, which is covered by a relatively flexible quasi-liquid layer at 238 K, are then assumed to be capable of dynamic motion resulting in the formation of energetically preferred associations to some extent. The environmental implications of organic compounds’ deposition on snow grains and ice are discussed.
ER  -

HEGER, Dominik, Dana NACHTIGALLOVÁ, František SURMAN, Ján KRAUSKO, Beáta MAGYAROVÁ, Miroslav BRUMOVSKÝ, Miroslav RUBEŠ, Ivan GLADICH a Petr KLÁN. Self-Organization of 1-Methylnaphthalene on the Surface of Artificial Snow Grains: A Combined Experimental–Computational Approach. \textit{The Journal of Physical Chemistry A}. Washington: Americal Chemical Society, 2011, roč.~115, č.~41, s.~11412-11422. ISSN~1089-5639. Dostupné z: https://dx.doi.org/10.1021/jp205627a.

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