Faglige interresser
- Atmosfærisk foto-oksidasjon
- Optiske egenskaper til klimagasser og aerosoler
Emneord:
Emeriti,
Spektroskopi,
Klima og miljø,
Fysikalsk kjemi,
Atmosfærekjemi,
Miljøkjemi
Publikasjoner
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Nielsen, Claus Jørgen & Tang, Yizhen
(2023).
Comment on “Theoretical study of the NO3 radical reaction with CH2ClBr, CH2ICl, CH2BrI, CHCl2Br, and CHClBr2” by I. Alkorta, J. M. C. Plane, J. Elguero, J. Z. Dávalos, A. U. Acuña and A. Saiz-Lopez, Phys. Chem. Chem. Phys. 2022, 24, 14365.
Physical Chemistry, Chemical Physics - PCCP.
ISSN 1463-9076.
25(5),
s. 4355–4356.
doi:
10.1039/d2cp03013f.
Fulltekst i vitenarkiv
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Bunkan, Arne Joakim Coldevin; Reijrink, Nina Gwendolyn; Mikoviny, Tomas; Müller, Markus; Nielsen, Claus Jørgen & Zhu, Liang
(2022).
Atmospheric Chemistry of N-Methylmethanimine (CH<inf>3</inf>N=CH<inf>2</inf>): A Theoretical and Experimental Study.
Journal of Physical Chemistry A.
ISSN 1089-5639.
126(20),
s. 3247–3264.
doi:
10.1021/acs.jpca.2c01925.
Fulltekst i vitenarkiv
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Hodnebrog, Øivind; Aamaas, Borgar; Fuglestvedt, Jan S.; Marston, G.; Myhre, Gunnar & Nielsen, Claus Jørgen
[Vis alle 9 forfattere av denne artikkelen]
(2020).
Updated global warming potentials and radiative efficiencies of halocarbons and other weak atmospheric absorbers.
Reviews of Geophysics.
ISSN 8755-1209.
58:e2019RG000691(3),
s. 1–30.
doi:
10.1029/2019RG000691.
Fulltekst i vitenarkiv
Vis sammendrag
Human activity has led to increased atmospheric concentrations of many gases, including halocarbons, and may lead to emissions of many more gases. Many of these gases are, on a per molecule basis, powerful greenhouse gases, although at present‐day concentrations their climate effect is in the so‐called weak limit (i.e., their effect scales linearly with concentration). We published a comprehensive review of the radiative efficiencies (RE) and global warming potentials (GWP) for around 200 such compounds in 2013 (Hodnebrog et al., 2013, https://doi.org/10.1002/rog.20013). Here we present updated RE and GWP values for compounds where experimental infrared absorption spectra are available. Updated numbers are based on a revised “Pinnock curve”, which gives RE as a function of wave number, and now also accounts for stratospheric temperature adjustment (Shine & Myhre, 2020, https://doi.org/10.1029/2019MS001951). Further updates include the implementation of around 500 absorption spectra additional to those in the 2013 review and new atmospheric lifetimes from the literature (mainly from WMO (2019)). In total, values for 60 of the compounds previously assessed are based on additional absorption spectra, and 42 compounds have REs which differ by >10% from our previous assessment. New RE calculations are presented for more than 400 compounds in addition to the previously assessed compounds, and GWP calculations are presented for a total of around 250 compounds. Present‐day radiative forcing due to halocarbons and other weak absorbers is 0.38 [0.33–0.43] W m−2, compared to 0.36 [0.32–0.40] W m−2 in IPCC AR5 (Myhre et al., 2013, https://doi.org/10.1017/CBO9781107415324.018), which is about 18% of the current CO2 forcing.
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Antonsen, Simen Gjelseth; Bunkan, Arne Joakim Coldevin; Mikoviny, Tomas; Nielsen, Claus Jørgen; Stenstrøm, Yngve H. & Wisthaler, Armin
(2020).
Atmospheric Chemistry of Methyl Isocyanide – an Experimental and Theoretical Study.
Journal of Physical Chemistry A.
ISSN 1089-5639.
124(32),
s. 6562–6571.
doi:
10.1021/acs.jpca.0c05127.
Fulltekst i vitenarkiv
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Antonsen, Simen Gjelseth; Bunkan, Arne Joakim Coldevin; Mikoviny, Tomas; Nielsen, Claus Jørgen; Stenstrøm, Yngve H. & Wisthaler, Armin
(2020).
Atmospheric chemistry of diazomethane – an experimental and theoretical study.
Molecular Physics.
ISSN 0026-8976.
s. 1–8.
doi:
10.1080/00268976.2020.1718227.
Fulltekst i vitenarkiv
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Andersen, Niels Højmark; Klæboe, Peter; Nielsen, Claus Jørgen; Shumberger, Brendan M. & Guirgis, Gamil A.
(2019).
The Raman and infrared spectra, ab initio calculations and
spectral assignments of 1,1-dicyclopropyl-2,2-dimethylethene
(c-C3H5)2C]C(CH3)2.
Journal of Molecular Structure.
ISSN 0022-2860.
1195,
s. 528–541.
doi:
10.1016/j.molstruc.2019.05.108.
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Tan, Wen; Zhu, Liang; Mikoviny, Tomas; Nielsen, Claus Jørgen; Wisthaler, Armin & Eichler, Philipp
[Vis alle 14 forfattere av denne artikkelen]
(2018).
Theoretical and experimental study on the reaction of tert-butylamine with OH radicals in the atmosphere.
Journal of Physical Chemistry A.
ISSN 1089-5639.
122(18),
s. 4470–4480.
doi:
10.1021/acs.jpca.8b01862.
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Sulbaek Andersen, Mads P; Kyte, Mildrid; Andersen, Simone Thirstrup; Nielsen, Claus Jørgen & Nielsen, Ole John
(2017).
Atmospheric Chemistry of (CF3)2CF–C≡N: A Replacement Compound for the Most Potent Industrial Greenhouse Gas, SF6.
Environmental Science and Technology.
ISSN 0013-936X.
51(3),
s. 1321–1329.
doi:
10.1021/acs.est.6b03758.
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Zhu, Liang; Mikoviny, Tomas; Wisthaler, Armin & Nielsen, Claus Jørgen
(2017).
A Sampling Line Artifact in Stack Emission Measurement of Alkanolamine-enabled Carbon Capture Facility: Surface Reaction of Amines with Formaldehyde.
Energy Procedia.
ISSN 1876-6102.
114,
s. 1022–1025.
doi:
10.1016/j.egypro.2017.03.1247.
Fulltekst i vitenarkiv
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Maguta, Mihayo Musabila; Stenstrøm, Yngve & Nielsen, Claus Jørgen
(2016).
Kinetic and theoretical study of the nitrate (NO3) radical gas phase
reactions with N‐nitrosodimethylamine and N‐nitrosodiethylamine.
Journal of Physical Chemistry A.
ISSN 1089-5639.
120(35),
s. 6970–6977.
doi:
10.1021/acs.jpca.6b05440.
Vis sammendrag
The reaction rates of (CH3)2NNO and (CH3CH2)2NNO with NO3 radicals were determined relative to formaldehyde (CH2O) and ethene (CH2CH2) at 298 ± 2 K and 1013 ± 10 hPa in purified air by long path FTIR spectroscopy. The reactions are too slow to be of importance at atmospheric conditions: kNO3+(CH3)2NNO = (1.47 ± 0.23) × 10−16
and kNO3+(CH3CH2)2NNO = (5.1 ± 0.4) × 10−16 cm3 molecule−1 s−1
(1σ error limits). Theoretical calculations, based on CCSD- (T*)-F12a/aug-cc-pVTZ//M06-2X/aug-cc-pVTZ results, pre- dict the corresponding imines as the sole primary products in nitrosamine reactions with NO3 and OH radicals.
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Bunkan, Arne Joakim Coldevin; Mikoviny, Tomas; Nielsen, Claus Jørgen; Wisthaler, Armin & Zhu, Liang
(2016).
Experimental and Theoretical Study of the OH-Initiated Photo-oxidation of Formamide.
Journal of Physical Chemistry A.
ISSN 1089-5639.
120(8),
s. 1222–1230.
doi:
10.1021/acs.jpca.6b00032.
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Rozenberg, Mark; Loewenschuss, Aharon & Nielsen, Claus Jørgen
(2016).
H-Bonding of Sulfuric Acid with Its Decomposition Products: An Infrared Matrix Isolation and Computational Study of the H2SO4·H2O·SO3 Complex.
Journal of Physical Chemistry A.
ISSN 1089-5639.
120(20),
s. 3450–3455.
doi:
10.1021/acs.jpca.6b00635.
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Wallington, Timothy J.; Pivesso, Bruno Pasquini; Lira, Alane Moura; Anderson, James E.; Nielsen, Claus Jørgen & Andersen, Niels Højmark
[Vis alle 7 forfattere av denne artikkelen]
(2016).
CH3Cl, CH2Cl2, CHCl3, and CCl4: Infrared spectra, radiative efficiencies, and global warming potentials.
Journal of Quantitative Spectroscopy and Radiative Transfer.
ISSN 0022-4073.
174,
s. 56–64.
doi:
10.1016/j.jqsrt.2016.01.029.
Vis sammendrag
Infrared spectra for the title compounds were measured experimentally in 700 Torr of air at 295 K and systematically modeled in B3LYP, M06-2X and MP2 calculations employing various basis sets. Calibrated infrared spectra over the wavenumber range 600–3500 cm−1 are reported and combined with literature data to provide spectra for use in experimental studies and radiative transfer calculations. Integrated absorption cross sections are (units of cm−1 molecule−1): CH3Cl, 660–780 cm−1, (3.89±0.19)×10−18; CH2Cl2, 650-800 cm−1, (2.16±0.11)×10−17; CHCl3, 720–810 cm−1, (4.08±0.20)×10−17; and CCl4, 730–825 cm−1, (6.30±0.31)×10−17. CH3Cl, CH2Cl2, CHCl3, and CCl4 have radiative efficiencies of 0.004, 0.028, 0.070, and 0.174 W m−2 ppb−1 and global warming potentials (100 year horizon) of 5, 8, 15, and 1775, respectively. Quantum chemistry calculations generally predict larger band intensities than the experimental values. The best agreement with experiments is obtained in MP2(Full) calculations employing basis sets of at least triple-zeta quality augmented by diffuse functions. The B3LYP functional is found ill-suited for calculating vibrational frequencies and infrared intensities of halocarbons.
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Rozenberg, Mark; Loewenschuss, Aharon & Nielsen, Claus Jørgen
(2015).
Hydrogen bonding in the sulfuric acid-methanol-water system: A matrix isolation and computational study.
Journal of Physical Chemistry A.
ISSN 1089-5639.
119(11),
s. 2271–2280.
doi:
10.1021/jp505965z.
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Nielsen, Claus Jørgen; Klæboe, Peter; Andersen, Niels Højmark; Guirgis, Gamil A.; Hickman, Daniel V. & Morris, Tamia B.
(2015).
Infrared and Raman spectra, DFT-calculations and spectral assignments of 1,1,3,3,5,5-hexafluoro-1,3,5-trisilacyclohexane.
Journal of Molecular Structure.
ISSN 0022-2860.
1099,
s. 399–406.
doi:
10.1016/j.molstruc.2015.05.065.
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Rozenberg, Mark; Loewenschuss, Aharon & Nielsen, Claus Jørgen
(2015).
H-Bonding of Formic Acid with Its Decomposition Products: A Matrix Isolation and Computational Study of the HCOOH/CO and HCOOH/CO2 Complexes.
Journal of Physical Chemistry A.
ISSN 1089-5639.
119(31),
s. 8497–8502.
doi:
10.1021/acs.jpca.5b05214.
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Nilsson, Elna J. K.; Heimdal, Jimmy; Bache-Andreassen, Lihn; Johnson, Matthew S. & Nielsen, Claus Jørgen
(2015).
Tropospheric Photolysis Rates of the Acetaldehyde Isotopologues CD3CHO and CD3CDO Relative to CH3CHO Measured at the European Photoreactor Facility.
Journal of Physical Chemistry A.
ISSN 1089-5639.
119(11),
s. 2562–2567.
doi:
10.1021/jp509050d.
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Guirgis, Gamil A.; Dukes, Horace W.; Wyatt, Justin K.; Nielsen, Claus Jørgen; Horn, Anne & Aleksa, Valdemaras
[Vis alle 7 forfattere av denne artikkelen]
(2015).
Vibrational spectra, quantum chemical calculations and spectral assignments of 1,1-difluoro-1-silacyclohexane Dedicated to Professor Benjamin J. van der Veken, University of Antwerp, Belgium on the occasion of his 65 years birthday.
Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy.
ISSN 1386-1425.
136,
s. 51–57.
doi:
10.1016/j.saa.2013.10.058.
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Nicovich, J. Michael; Mazumder, Shivnath B.; Laine, Patrick L.; Wine, Paul H.; Tang, Yizhen & Bunkan, Arne Joakim Coldevin
(2015).
An experimental and theoretical study of the gas phase kinetics of atomic chlorine reactions with CH3NH2, (CH3)2NH, and (CH3)3N.
Physical Chemistry, Chemical Physics - PCCP.
ISSN 1463-9076.
17(2),
s. 911–917.
doi:
10.1039/c4cp03801k.
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Bunkan, Arne Joakim Coldevin; Hetzler, Jens; Mikoviny, Tomas; Wisthaler, Armin; Nielsen, Claus Jørgen & Olzmann, Matthias
(2015).
The reactions of N-methylformamide and N,N-dimethylformamide with OH and their photo-oxidation under atmospheric conditions: experimental and theoretical studies.
Physical Chemistry, Chemical Physics - PCCP.
ISSN 1463-9076.
17(10),
s. 7046–7059.
doi:
10.1039/C4CP05805D.
Fulltekst i vitenarkiv
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Rozenberg, Mark; Loewenschuss, Aharon & Nielsen, Claus Jørgen
(2014).
Trimethylamine/sulfuric acid/water clusters: A matrix isolation infrared study.
Journal of Physical Chemistry A.
ISSN 1089-5639.
118(6),
s. 1004–1011.
doi:
10.1021/jp410922x.
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Bunkan, Arne Joakim Coldevin; Tang, Yizhen; Sellevåg, Stig Rune & Nielsen, Claus Jørgen
(2014).
Atmospheric Gas Phase Chemistry of CH2═NH and HNC. A First-Principles Approach.
Journal of Physical Chemistry A.
ISSN 1089-5639.
118(28),
s. 5279–5288.
doi:
10.1021/jp5049088.
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Andersen, Niels Højmark; Klæboe, Peter; Nielsen, Claus Jørgen; Guirgis, Gamil A.; Overby, Jason S. & Askarian, Sahand M.
(2014).
Infrared and Raman spectra, DFT calculations and spectral assignments of 1,3,5-trisilacyclohexane.
Journal of Molecular Structure.
ISSN 0022-2860.
1076,
s. 419–425.
doi:
10.1016/j.molstruc.2014.07.077.
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Jankowski, Mikolaj; Olsen, Raymond; Nielsen, Claus Jørgen; Thomassen, Yngvar & Molander, Pål
(2014).
The applicability of proton transfer reaction-mass spectrometry (PTR-MS) for determination of isocyanic acid (ICA) in work room atmospheres.
Environmental Science: Processes & Impacts.
ISSN 2050-7887.
16(10),
s. 2423–2431.
doi:
10.1039/c4em00363b.
Vis sammendrag
A method is presented for the real-time quantitative determination of isocyanic acid (ICA) in air using proton transfer reaction-mass spectrometry (PTR-MS). Quantum mechanical calculations were performed to establish the ion-polar molecule reaction rate of ICA and other isocyanates. The PTR-MS was calibrated against different ICA air concentrations and humidity conditions using Fourier transform-infrared spectroscopy (FT-IR) as quantitative reference. Based on these experiments a simple humidity dependant model was derived for correction of the PTR-MS response for ICA. The corrected PTR-MS data was linearly correlated (R2 > 0.99) with the data acquired by FT-IR. The PTR-MS instrumental limit of detection (LOD) for ICA was 2.3 ppb. Humid atmospheres resulted in LODs of 3.4 and 7.8 ppb, at an absolute humidity (AH) of 4.0 and 15.5 g m−3, respectively. Furthermore, off-line sampling using denuder and impinger samplers using di-n-butylamine (DBA) as derivatization reagent was compared with PTR-MS measurements in a dynamically generated standard ICA atmosphere. Denuder (n = 4) and impinger (n = 4) sampling subsequent to liquid chromatography mass spectrometry (LC-MS) determination compared to corrected PTR-MS data resulted in recoveries of 79.6 (8.1% RSD) and 99.9 (9.3% RSD) %, respectively. Measurements of ICA from thermally decomposed cured 1,6-hexamethylene diisocyanate (HDI)-paint was performed using PTR-MS and denuder (n = 3) sampling. The relation between the average ICA responses using denuders (34.4 ppb) and PTR-MS (42.6 ppb) was 80.6%, which coincided well with the relative recovery obtained from the controlled laboratory experiments using dynamically generated ICA atmospheres (79.6%). The variability in ICA air concentration during the welding process (170% RSDPTR-MS) illustrated the need for real-time measurements.
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Maguta, Mihayo Musabila; Aursnes, Marius; Bunkan, Arne Joakim Coldevin; Edelen, Katie; Mikoviny, Tomas & Nielsen, Claus Jørgen
[Vis alle 8 forfattere av denne artikkelen]
(2014).
Atmospheric fate of nitramines: An experimental and theoretical study of the OH reactions with CH<sub>3</sub>NHNO<sub>2</sub> and (CH<sub>3</sub>) <sub>2</sub>NNO<sub>2</sub>.
Journal of Physical Chemistry A.
ISSN 1089-5639.
118(19),
s. 3450–3462.
doi:
10.1021/jp500305w.
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Klæboe, Peter; Nielsen, Claus Jørgen; Horn, Anne; Guirgis, Gamil A.; Overby, Jason S. & Aleksa, Valdemaras
(2013).
Raman and infrared spectra, quantum chemical calculations, conformational and spectral assignments of 1-chloro-1-methyl-1-silacyclohexane.
Journal of Molecular Structure.
ISSN 0022-2860.
1047,
s. 282–291.
doi:
10.1016/j.molstruc.2013.05.003.
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Zhu, Liang; Schade, Gunnar Wolfgang & Nielsen, Claus Jørgen
(2013).
Real-time monitoring of emissions from monoethanolamine-based industrial scale carbon capture facilities.
Environmental Science and Technology.
ISSN 0013-936X.
47(24),
s. 14306–14314.
doi:
10.1021/es4035045.
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Onel, L.; Thonger, L.; Blitz, M.A.; Seakins, P.W.; Bunkan, Arne Joakim Coldevin & Solimannejad, Mohammad
(2013).
Gas-Phase Reactions of OH with Methyl Amines in the Presence or Absence of Molecular Oxygen. An Experimental and Theoretical Study.
Journal of Physical Chemistry A.
ISSN 1089-5639.
117(41),
s. 10736–10745.
doi:
10.1021/jp406522z.
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Bunkan, Arne Joakim Coldevin; Liang, Chi-Hsiu; Pilling, Michael J. & Nielsen, Claus Jørgen
(2013).
Theoretical and experimental study of the OH radical reaction with HCN.
Molecular Physics.
ISSN 0026-8976.
111(9-11),
s. 1589–1598.
doi:
10.1080/00268976.2013.802036.
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Klæboe, Peter; Nielsen, Claus Jørgen; Horn, Anne; Guirgis, Gamil A.; Overby, Jason S. & Aleksa, Valdemaras
(2013).
Raman and infrared spectra, quantum chemical calculations, conformations and spectral assignments of 1-chloro-1-methyl-1-silacyclohexane.
Journal of Molecular Structure.
ISSN 0022-2860.
1047,
s. 282–291.
doi:
10.1016/j.molstruc.2013.05.003.
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Tang, Yizhen & Nielsen, Claus Jørgen
(2013).
Theoretical Study on the Formation and Photolysis of Nitrosamines (CH3CH2NHNO and (CH3CH2)(2)NNO) under Atmospheric Conditions.
Journal of Physical Chemistry A.
ISSN 1089-5639.
117(1),
s. 126–132.
doi:
10.1021/jp307812m.
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Klæboe, Peter; Aleksa, Valdemaras; Nielsen, Claus Jørgen; Horn, Anne; Guirgis, Gamil A. & Johnston, Merrick H.
(2012).
Infrared and Raman spectra, conformations, ab initio calculations and spectral assignments of 1-fluoro-1-silacyclohexane.
Journal of Molecular Structure.
ISSN 0022-2860.
1015,
s. 120–128.
doi:
10.1016/j.molstruc.2012.02.016.
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Rozenberg, Mark; Loewenschuss, Aharon & Nielsen, Claus Jørgen
(2012).
H-Bonded Clusters in the Trimethylamine/Water System: A Matrix Isolation and Computational Study.
Journal of Physical Chemistry A.
ISSN 1089-5639.
116(16),
s. 4089–4096.
doi:
10.1021/jp3020035.
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Nielsen, Claus Jørgen; Herrmann, Hartmut & Weller, Christian
(2012).
Atmospheric chemistry and environmental impact of the use of amines in carbon capture and storage (CCS).
Chemical Society Reviews.
ISSN 0306-0012.
41(19),
s. 6684–6704.
doi:
10.1039/c2cs35059a.
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Aleksa, Valdemaras; Guirgis, Gamil A.; Horn, Anne; Klæboe, Peter; Liberatore, Richard J. & Nielsen, Claus Jørgen
(2012).
Vibrational spectra, conformations, quantum chemical calculations and spectral assignments of 1-chloro-1-silacyclohexane.
Vibrational Spectroscopy.
ISSN 0924-2031.
61,
s. 167–175.
doi:
10.1016/j.vibspec.2012.02.021.
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Tang, Yizhen & Nielsen, Claus Jørgen
(2012).
A systematic theoretical study of imines formation from the atmospheric reactions of RnNH2-n with O-2 and NO2 (R = CH3 and CH3CH2; n=1 and 2).
Atmospheric Environment.
ISSN 1352-2310.
55,
s. 185–189.
doi:
10.1016/j.atmosenv.2012.02.094.
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Salo, Kent; Westerlund, Jonathan; Andersson, Patrik Urban; Nielsen, Claus Jørgen; D'Anna, Barbara & Hallquist, Mattias
(2011).
Thermal Characterization of Aminium Nitrate Nanoparticles.
Journal of Physical Chemistry A.
ISSN 1089-5639.
115(42),
s. 11671–11677.
doi:
10.1021/jp204957k.
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Rozenberg, Mark; Loewenschuss, Aharon & Nielsen, Claus Jørgen
(2011).
Complexes of Molecular and Ionic Character in the Same Matrix Layer: Infrared Studies of the Sulfuric Acid/Ammonia System.
Journal of Physical Chemistry A.
ISSN 1089-5639.
115(23),
s. 5759–5766.
doi:
10.1021/jp107369r.
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Klæboe, Peter; Horn, Anne; Nielsen, Claus Jørgen & Guirgis, Gamil A.
(2011).
The infrared and Raman spectra, ab initio calculations and spectral assignments of cyclopropylmethyl dichlorosilane (c-C3H5)SiCl2CH3.
Vibrational Spectroscopy.
ISSN 0924-2031.
56(2),
s. 136–145.
doi:
10.1016/j,vibspec.2011.01.006.
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Morozov, I.; Nielsen, Claus Jørgen; Morozova, O.; Vasiliev, E. & Loukhovitskaya, E.E.
(2010).
Reactions of chloroethenes with atomic chlorine in air at atmospheric pressure.
Russian chemical bulletin.
ISSN 1066-5285.
59(4),
s. 754–760.
doi:
10.1007/s11172-010-0158-4.
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Ryan, Susan M & Nielsen, Claus Jørgen
(2010).
Global Warming Potential of Inhaled Anesthetics: Application to Clinical Use.
Anesthesia and Analgesia.
ISSN 0003-2999.
111(1),
s. 92–98.
doi:
10.1213/ANE.0b013e3181e058d7.
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Usseglio, Sandro; Thorshaug, Knut; Karlsson, Arne; Dahl, Ivar M.; Nielsen, Claus Jørgen & Jens, Klaus-Joachim
[Vis alle 7 forfattere av denne artikkelen]
(2010).
In Situ Infrared Emission Spectroscopy for Quantitative Gas-Phase Measurement Under High Temperature Reaction Conditions: An Analytical Method for Methane by Means of an Innovative Small-Volume Flowing Cell.
Applied Spectroscopy.
ISSN 0003-7028.
64(2),
s. 141–148.
Vis sammendrag
(ikke adgang til e-versjonen)
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Klæboe, Peter; Nielsen, Claus Jørgen; Horn, Anne; Guirgis, Gamil A. & Witkowski, Witold
(2010).
Vibrational spectra, conformational equilibrium, ab initio calculations and spectral assignments of ethylmethylgermane.
Vibrational Spectroscopy.
ISSN 0924-2031.
54(1),
s. 56–64.
doi:
10.1016/j.vibspec.2010.06.005.
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Klæboe, Peter; Nielsen, Claus Jørgen; Horn, Anne; Guirgis, Gamil A. & Wurrey, C. J.
(2010).
Infrared and Raman spectra, conformations, ab initio calculations and spectral assignments of ethylmethyldichlorogermane.
Journal of Molecular Structure.
ISSN 0022-2860.
976(1-3),
s. 105–114.
doi:
10.1016/j.molstruc.2010.02.030.
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Durig, James R.; Panikar, Savita S.; Guirgis, Gamil A.; Gounev, Todor K.; Klæboe, Peter & Horn, Anne
[Vis alle 10 forfattere av denne artikkelen]
(2010).
Conformational stability, r(0) structural parameters, barriers to internal rotation, vibrational assignments and ab initio calculations of c-C3H5GeH2CH3.
Journal of Molecular Structure.
ISSN 0022-2860.
969(1-3),
s. 55–68.
doi:
10.1016/j.molstruc.2010.01.042.
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Nilsson, EJK; Johnson, MS & Nielsen, Claus Jørgen
(2009).
Isotope Effects in the Reactions of Chloroform Isotopologues with Cl, OH, and OD.
Journal of Physical Chemistry A.
ISSN 1089-5639.
113(9),
s. 1731–1739.
doi:
10.1021/jp807233x.
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Nilsson, EJK; Bache-Andreassen, Lihn; Johnson, MS & Nielsen, Claus Jørgen
(2009).
Relative Tropospheric Photolysis Rates of Acetaldehyde and Formaldehyde Isotopologues Measured at the European Photoreactor Facility.
Journal of Physical Chemistry A.
ISSN 1089-5639.
113(15),
s. 3498–3504.
doi:
10.1021/jp811113c.
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Klæboe, Peter; Nielsen, Claus Jørgen; Horn, Anne; Guirgis, Gamil A. & Kilway, K. V.
(2009).
Vibrational spectroscopic studies, conformations and ab initio calculations of 1,2-bis(trifluorosilyl)ethane (CF3CH2CH2CF3).
Journal of Raman Spectroscopy.
ISSN 0377-0486.
40(12),
s. 2111–2122.
doi:
10.1002/jrs.2380.
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Sobron, Pablo; Sobron, F; Eide, Ulrich; Nielsen, Claus Jørgen & Rull, F
(2009).
Model-Based Measurements of Diffusion of Sulfuric Acid into Water Using Raman Spectroscopy.
Applied Spectroscopy.
ISSN 0003-7028.
63(12),
s. 1382–1388.
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Feilberg, KL; Gruber-Stadler, Margret; Johnson, MS; Muhlhauser, M & Nielsen, Claus Jørgen
(2008).
13C, O-18, and D Fractionation Effects in the Reactions of CH3OH Isotopologues with Cl and OH Radicals.
Journal of Physical Chemistry A.
ISSN 1089-5639.
112(44),
s. 11099–11114.
doi:
10.1021/jp805643x.
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Gruber-Stadler, Margret; Muhlhauser, M; Sellevag, SR & Nielsen, Claus Jørgen
(2008).
A quantum chemistry study of the Cl atom reaction with formaldehyde.
Journal of Physical Chemistry A.
ISSN 1089-5639.
112.
doi:
10.1021/jp053833.
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Marinkovic, M; Gruber-Stadler, Margret; Nicovich, JM; Soller, R; Mulhauser, M & Wine, PH
[Vis alle 8 forfattere av denne artikkelen]
(2008).
Experimental and Theoretical Study of the Carbon-13 and Deuterium Kinetic Isotope Effects in the Cl and OH Reactions of CH3F.
Journal of Physical Chemistry A.
ISSN 1089-5639.
112(48),
s. 12416–12429.
doi:
10.1021/jp807609d.
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Solimannejad, Mohammad; Nielsen, Claus Jørgen & Scheiner, S
(2008).
Complexes pairing aliphatic amines with hydroxyl and hydroperoxyl radicals: A computational study.
Chemical Physics Letters.
ISSN 0009-2614.
466(4-6),
s. 136–140.
doi:
10.1016/j.cplett.2008.10.060.
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Horn, Anne; Klæboe, Peter; Nielsen, Claus Jørgen; Mazzone, PM; Pasko, DN & Guirgis, GA
(2007).
Raman spectra, ab initio calculations, phase transitions and conformations of 1,3-disilabutane.
Phase Transitions.
ISSN 0141-1594.
80.
doi:
10.1080/01411590701339435.
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Kovacs, A; Izvekov, V; Keresztury, G; Nielsen, Claus Jørgen & Klæboe, Peter
(2007).
Vibrational spectroscopic study of 2-fluorophenol and 2,3,5,6-tetrafluorohydroquinone.
Chemical Physics.
ISSN 0301-0104.
335,
s. 205–214.
doi:
10.1016/j.chemphys.2007.04.018.
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Guirgis, GA; Mazzone, PM; Pasko, DN; Klæboe, Peter; Horn, Anne & Nielsen, Claus Jørgen
(2007).
Infrared and Raman spectra, conformations, ab initio calculations and spectral assignments of 1,3-disilabutane (SiH3CH2SiH2CH3).
Journal of Raman Spectroscopy.
ISSN 0377-0486.
38.
doi:
10.1002/jrs.1745.
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Sobron, P; Rull, F; Sobron, F; Sanz, A; Medina, J & Nielsen, Claus Jørgen
(2007).
Modeling the physico-chemistry of acid sulfate waters through Raman spectroscopy of the system FeSO4-H2SO4-H2O.
Journal of Raman Spectroscopy.
ISSN 0377-0486.
38.
doi:
10.1002/jrs.1729.
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Feilberg, KL; Johnson, MS; Bacak, A; Rockmann, T & Nielsen, Claus Jørgen
(2007).
Relative tropospheric photolysis rates of HCHO and HCDO measured at the European photoreactor facility.
Journal of Physical Chemistry A.
ISSN 1089-5639.
111.
doi:
10.1021/jp070185x.
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Mugnai, Martina; Cardini, Gianni; Schettino, Vincenzo & Nielsen, Claus Jørgen
(2007).
Ab initio molecular dynamics study of formaldehyde and methylene glycol solvation shells.
Molecular Physics.
ISSN 0026-8976.
105,
s. 2203–2210.
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Zakharov, N. V.; Johnson, M. S.; Nicolaisen, F. M.; Nielsen, Claus Jørgen; Tsyganenko, A. A. & Woldbaek, T
(2007).
Infrared absorption cross-sections of 1,1-dichloro-, cis- and trans-1,2-dichloro-, trichloro- and tetrachloroethene.
Asian Chemistry Letters.
ISSN 0971-9822.
11,
s. 5–9.
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Gruber-Stadler, Margret; Mühlhäuser, Max; Nielsen, Claus Jørgen; Schnell, N & Peyerimhoff, S. D.
(2007).
Ab initio MRD-CI investigation of the electronic spectrum of dibromomethanol, Br2CHOH.
Asian Chemistry Letters.
ISSN 0971-9822.
11,
s. 25–32.
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Morozov, I.; Oyaro, Nathan; Morozova, O.; Vasiliev, E. & Nielsen, Claus Jørgen
(2007).
A study of the reactions of chloroethenes with Cl in air at atmospheric pressure.
Asian Chemistry Letters.
ISSN 0971-9822.
11,
s. 145–151.
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Horn, Anne; Klæboe, Peter; Nielsen, Claus Jørgen; Spichtig, S. & Guirgis, Gamil A.
(2007).
Vibrational spectroscopic studies, conformations and ab initio calculations of allyltrichlorogermane.
Asian Chemistry Letters.
ISSN 0971-9822.
11,
s. 41–56.
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Flatval, Jonas; Berg, Henriette Engen; Lillerud, Karl Petter; Olsbye, Unni; Nielsen, Claus Jørgen & Wilson, Steven Ray Haakon
[Vis alle 7 forfattere av denne artikkelen]
(2020).
Retention of nitramines on UiO-66 ZrMOF materials and silica-based reversed phase materials
.
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Vogt, Rolf David; Zhu, Liang & Nielsen, Claus Jørgen
(2018).
Air pollution in big cities: New challenges from Carbon Capture.
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Skytte Af Sätra, Jenny Marie; Nielsen, Claus Jørgen; Van Bavel, Albert; Lundanes, Elsa & Wilson, Steven Ray Haakon
(2018).
Developing procedures for trace analysis of small amines in water, using LC-MS and GC-MS.
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Hodnebrog, Øivind; Etminan, Maryam; Fuglestvedt, Jan S.; Marston, George; Myhre, Gunnar & Nielsen, Claus Jørgen
[Vis alle 8 forfattere av denne artikkelen]
(2014).
Global Warming Potentials and Radiative Efficiencies of halocarbons and related compounds: A comprehensive review.
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Bunkan, Arne Joakim Coldevin & Nielsen, Claus Jørgen
(2014).
Can you Trust Quantum Chemical Methods to Predict the Atmospheric Chemistry of Amines and Related Compounds?
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Bunkan, Arne Joakim Coldevin; Hetzler, Jens; Nielsen, Claus Jørgen & Olzmann, Matthias
(2014).
Experimental and theoretical study of the reactions of OH radicals with N-methylformamide and N,N-dimethylformamide.
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Bunkan, Arne Joakim Coldevin & Nielsen, Claus Jørgen
(2014).
What is so special about the atmospheric chemistry of amines, imines and amides?
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Bunkan, Arne Joakim Coldevin; Hetzler, Jens; Nielsen, Claus Jørgen & Matthias, Olzmann
(2014).
Kinetics of the reactions of OH radicals with N-methylformamide and N,N-dimethylformamide.
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Tan, Wen; Wisthaler, Armin & Nielsen, Claus Jørgen
(2022).
The Atmospheric Fate of Selected Amines Emitted from Carbon Capture Facilities.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Oslo.
ISSN 1501-7710.
2022(2529).
Vis sammendrag
The climate crisis necessitates urgent decarbonisation, which can only be achieved through a variety of technologies and solutions. One of them is the chemical capture of CO2 released from industrial point sources and its storage in subsea formations.
On an industrial scale, CO2 is currently captured via reaction with amines, which are small organic molecules that “bind” the CO2 in the flue gas and thereby prevent it from entering the atmosphere. However, in this process trace amounts of amines are released into the atmosphere, where they can form particles and other air pollutants (e.g., nitrosamines) that are harmful to human health and the environment.
In my work, I have initially explored the capability of an ultra-sensitive mass spectrometer to detect traces of amines in the atmosphere. I have furthermore studied the degradation of three amines (tert-butylamine, 2-Amino-2-methyl-1-propanol, and piperazine) under simulated atmospheric conditions in a large outdoor chamber.
The products formed during atmospheric degradation were investigated using state-of-the-art theoretical and experimental methods.
One of the main findings was that amines very efficiently form particles in the atmosphere. I have, for the first time, used an advanced mass spectrometer to characterize the chemical composition of the particles formed from the breakdown of amines.
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Flatval, Jonas; Lundanes, Elsa; Wilson, Steven Ray Haakon; Olsbye, Unni; Nielsen, Claus Jørgen & Berg, Henriette Engen
(2020).
Retention of nitramines on silica-based reversed phase materials and UiO-66 MOF materials.
Universitetet i Oslo.
Vis sammendrag
Capturing and storing of CO2 can reduce the emissions of CO2 in the atmosphere. However, such facilities may emit amines that can be transformed into the potentially carcinogenic nitramines dimethylnitramine (DMA-NO2), monoethanolnitramine (MEA-NO2) and monomethylnitramine (MMA-NO2) which may be released into the environment. Presently, methods for trace determination of these compounds are lacking. The goal of the study was to find a material that can give sufficient retention to provide an enrichment of the nitramines before liquid chromatography electrospray ionization-mass spectrometry determination. The retention of the nitramines was examined on various C18 materials and the metal-organic frameworks UiO-66 and UiO-66 1,4-benzenedicarboxylate-NH2 (UiO-66-NH2), which were packed in 100 µm inner diameter columns. Of the tested materials, UiO-66-NH2 showed the highest retention factors for the nitramines. UiO-66-NH2 with 0.1% formic acid adjusted to pH 7 as mobile phase gave the best compromise of retention factors for DMA-NO2 and MEA-NO2, as the intended liquid chromatography-mass spectrometry method was evaluated for DMA-NO2 and MEA-NO2 only. MMA-NO2 had the highest retention factor on UiO-66-NH2 with 0.05% dibutylamine in the mobile phase. In conclusion, the retention factors achieved were in general higher on the UiO-66 materials than on the C18 materials. However, the retention obtained is probably not large enough to give limit of quantification down to 4 ng/L, albeit, not tested, due to extraordinary circumstances.
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Foseid, Lena; Vogt, Rolf David; Nielsen, Claus Jørgen; Lundanes, Elsa & Gundersen, Cathrine Brecke
(2015).
Determination of MEA-nitramine in Soil Water and Assessing the Sorption Potential of MEAnitramine to Soil.
Universitetet i Oslo.
Vis sammendrag
Small amounts of amines are emitted with the flue gas from amine based carbon capture plants. The amines atmospheric degradation have been studied in detail. The environmental impact of the degradation products, e.g. the possibly carcinogenic and mutagenic nitramines, is however insufficiently studied. This thesis investigates the capacity of nitramines to sorb to soil, depending on the soils physiochemical characteristics. To accomplish this, the analytical challenges with regards to determination of nitramines in soil water had to be solved. Soil samples were collected in the vicinity of Technology Center Mongstad (TCM) (~15 km) as this is a possible future deposition site for nitramines. The sampling sites were chosen with the aim of collecting soils with different physiochemical properties, with special emphasis on the content of soil organic matter and soil texture. All of the collected soil samples (n=16) were analysed for explanatory parameters expected to influence soil sorption, such as organic matter (OM) content, dissolved natural organic matter (DNOM) leached from the soil, texture, mineralogy, pH and conductivity. A selection of the samples (n=5) were used in soil sorption experiments to assess the sorption potential of N-Nitroethanolamine (MEA-nitramine). A batch experimental set-up was used, and sorption was measured as loss of MEA-nitramine from the aqueous phase after being added at known concentrations (24 h equilibrium). For these samples, elemental composition was also determined. Possible correlations between the sorption coefficients and the soils physiochemical characteristics were assessed. Determination of MEA-nitramine in soil water with LC-MS/MS proved to be a challenge due to matrix effects. Different calibration methods with and without matrix matched calibration solutions were tested. Another nitramine, N-nitromethylamine (MMA-nitramine), was tested as internal standard. Additionally, a couple of sample pretreatment techniques were tested to try and separate the analyte from the matrix (solid phase extraction (SPE), filtration). Sorption partitioning coefficients between soil and aqueous phase were determined (Kd) and the results imply that a significant amount of MEA-nitramine will remain in the aqueous phase. Correlation between the partition coefficients for the five studied soils and the soils OM content was observed (r > 0.788). Loss of internal standard (MMA-nitramine) was also observed, this loss correlated strongly with the DNOM concentration in the sample supernatant (r = 0.9924), implying that sorption to DNOM could be important. The relation between sorption and OM content implies that sorption will generally be higher in the top soil (organic) horizons than in the lower (mineral) soil horizons. As deposition of atmospherically formed nitramines will be to the soil surface, this can serve to hinder mobility. The analytical determination method for nitramines in soil water was improved, although not considered satisfactory at the end of the study. Major improvement resulted from the used of matrix matched calibration curves, which compensate for both ion suppression/enhancement effects and possible sorption to DNOM. Even though this is time- and labour consuming, the method was proven more successful than attempts made to separate the analyte from the matrix prior to analysis. The used of MMA-nitramine as an internal standard for determination of MEA-nitramine was not successful, possibly due to the difference in retention time and therefore possible different effect from the matrix components. An isotope-labelled internal standard should therefore be acquired. Investigation into other sample pretreatments could also be of interest. Note that previously reported sorption partition coefficients for sorption of nitramines to soil could be inaccurate if matrix matched calibration curves were not employed.
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Mohr, Christian Wilhelm; Vogt, Rolf David; Nielsen, Claus Jørgen & Hessen, Dag Olav
(2012).
Preliminary assessment of the Fate of Nitramines in soil and freshwater - Executive Summary Report.
Technology Centre Mongstad.
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Bråten, Hanne Birgitte; Bunkan, Arne Joakim; Bache-Andreassen, Lihn; Sollimannejad, Mohammad & Nielsen, Claus Jørgen
(2009).
Final report on a theoretical study on the atmospheric degradation of selected amines.
NILU.
ISSN 978-82-425-2046-3.
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Publisert
12. juli 2010 14:40
- Sist endret
3. juni 2022 14:56