A1 Vertaisarvioitu alkuperäisartikkeli tieteellisessä lehdessä
Structural Sensitivity of N 1s Excitations in N-Methylacetamide Solutions
Tekijät: Eronen, E. A.; Vladyka, A.; Sahle, Ch. J.; Niskanen, J.
Kustantaja: American Chemical Society (ACS)
Julkaisuvuosi: 2025
Journal: Journal of Physical Chemistry Letters
Tietokannassa oleva lehden nimi: The Journal of Physical Chemistry Letters
Vuosikerta: 16
Numero: 7
Aloitussivu: 1666
Lopetussivu: 1672
ISSN: 1948-7185
eISSN: 1948-7185
DOI: https://doi.org/10.1021/acs.jpclett.4c03487
Verkko-osoite: https://doi.org/10.1021/acs.jpclett.4c03487
Rinnakkaistallenteen osoite: https://research.utu.fi/converis/portal/detail/Publication/484802289
Interpreting the X-ray spectra of liquids is complicated by their selective structural sensitivity and ensemble averaging. We report nitrogen K-edge spectra of liquid N-methylacetamide and its water solutions at temperatures of 305 and 350 K. The pre-peak in the spectrum shows a shift with an increase in the temperature or N-methylacetamide concentration. The effect is reproduced by our classical molecular dynamics simulations and subsequent spectrum calculations using density functional theory. We apply a data-driven method, emulator-based component analysis, to the computational data to identify the decisive structural degrees of freedom behind spectral variation. This representation in reduced dimensions accounts for the involved loss of structural information and reveals that the effect is indicative of weakening of the hydrogen bonds.
Ladattava julkaisu This is an electronic reprint of the original article. |  |
Julkaisussa olevat rahoitustiedot:
E.A.E. acknowledges the Jenny and Antti Wihuri foundationand the Magnus Ehrnrooth foundation for funding. Theauthors acknowledge the Academy of Finland for funding viaProject 331234, the Finnish IT Center for Science (CSC) andthe Finnish Grid and Cloud Infrastructure (FGCI) forcomputing resources, and the European Synchrotron RadiationFacility (ESRF) for provision of synchrotron radiation facilitiesunder Proposal IH-SC-1792 at beamline ID20.
