Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent
Abstract
In this study, an efficient method of treating solvent effects in excited state molecular dynamics (ESMD) is implemented and tested by exploring the solvatochromic effects in substituted p-phenylene vinylene oligomers. A continuum solvent model is used which has very little computational overhead. This allows simulations of ESMD with solvent effects on the scale of hundreds of picoseconds for systems of up to hundreds of atoms. At these time scales, solvatochromic shifts in fluoresence spectra can be described. Solvatochromic shifts in absorption and fluorescence spectra from ESMD are compared with time-dependent density functional theory calculations and experiments.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Skolkovo Institute of Science and Technology, Skolkovo (Russian Federation)
- National Technical Univ. of Ukraine, Kiev (Ukraine)
- Publication Date:
- Research Org.:
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1236685
- Alternate Identifier(s):
- OSTI ID: 1356257
- Report Number(s):
- LA-UR-15-20302
Journal ID: ISSN 0009-2614; PII: S0009261415002766
- Grant/Contract Number:
- AC52-06NA25396
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemical Physics Letters
- Additional Journal Information:
- Journal Volume: 631-632; Journal Issue: C; Journal ID: ISSN 0009-2614
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; implicit solvent; excited state; molecular dynamics; solvatochromism; PPV; absorption; fluorescence; solvent; linear response
Citation Formats
Bjorgaard, J. A., Nelson, T., Kalinin, K., Kuzmenko, V., Velizhanin, K. A., and Tretiak, S. Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent. United States: N. p., 2015.
Web. doi:10.1016/j.cplett.2015.04.030.
Bjorgaard, J. A., Nelson, T., Kalinin, K., Kuzmenko, V., Velizhanin, K. A., & Tretiak, S. Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent. United States. https://doi.org/10.1016/j.cplett.2015.04.030
Bjorgaard, J. A., Nelson, T., Kalinin, K., Kuzmenko, V., Velizhanin, K. A., and Tretiak, S. Tue .
"Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent". United States. https://doi.org/10.1016/j.cplett.2015.04.030. https://www.osti.gov/servlets/purl/1236685.
@article{osti_1236685,
title = {Simulations of fluorescence solvatochromism in substituted PPV oligomers from excited state molecular dynamics with implicit solvent},
author = {Bjorgaard, J. A. and Nelson, T. and Kalinin, K. and Kuzmenko, V. and Velizhanin, K. A. and Tretiak, S.},
abstractNote = {In this study, an efficient method of treating solvent effects in excited state molecular dynamics (ESMD) is implemented and tested by exploring the solvatochromic effects in substituted p-phenylene vinylene oligomers. A continuum solvent model is used which has very little computational overhead. This allows simulations of ESMD with solvent effects on the scale of hundreds of picoseconds for systems of up to hundreds of atoms. At these time scales, solvatochromic shifts in fluoresence spectra can be described. Solvatochromic shifts in absorption and fluorescence spectra from ESMD are compared with time-dependent density functional theory calculations and experiments.},
doi = {10.1016/j.cplett.2015.04.030},
journal = {Chemical Physics Letters},
number = C,
volume = 631-632,
place = {United States},
year = {Tue Apr 28 00:00:00 EDT 2015},
month = {Tue Apr 28 00:00:00 EDT 2015}
}
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