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.

Basic information

Original name

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

Authors

HEGER, Dominik (203 Czech Republic, belonging to the institution), Dana NACHTIGALLOVÁ (203 Czech Republic), František SURMAN (203 Czech Republic, belonging to the institution), Ján KRAUSKO (703 Slovakia, belonging to the institution), Beáta MAGYAROVÁ (703 Slovakia, belonging to the institution), Miroslav BRUMOVSKÝ (203 Czech Republic, belonging to the institution), Miroslav RUBEŠ (203 Czech Republic), Ivan GLADICH (203 Czech Republic) and Petr KLÁN (203 Czech Republic, guarantor, belonging to the institution)

Edition

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

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10401 Organic chemistry

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

Impact factor

Impact factor: 2.946

RIV identification code

RIV/00216224:14310/11:00050097

Organization unit

Faculty of Science

DOI

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

UT WoS

000295700600033

Keywords in English

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

Abstract

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.

Links

ED0001/01/01, research and development project

Name: CETOCOEN

GAP503/10/0947, research and development project

Name: Důsledky fotochemické aktivity organických polutantů v polárních oblastech

Investor: Czech Science Foundation

MSM0021622412, plan (intention)

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

Investor: Ministry of Education, Youth and Sports of the CR, Interactions among the chemicals, environment and biological systems and their consequences on the global, regional and local scales (INCHEMBIOL)

Citovat

HEGER, Dominik, Dana NACHTIGALLOVÁ, František SURMAN, Ján KRAUSKO, Beáta MAGYAROVÁ, Miroslav BRUMOVSKÝ, Miroslav RUBEŠ, Ivan GLADICH and 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, vol. 115, No 41, p. 11412-11422. ISSN 1089-5639. Available from: 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 and 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, vol.~115, No~41, p.~11412-11422. ISSN~1089-5639. Available from: https://dx.doi.org/10.1021/jp205627a.

Detailed Information on Publication Record