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You searched for +publisher:"University of Notre Dame" +contributor:("Steven A. Corcelli, Committee Chair"). One record found.

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University of Notre Dame

1. Zachary Terranova. Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>.

Degree: Chemistry and Biochemistry, 2014, University of Notre Dame

Experimental studies of solvation dynamics in imidazolium-based ionic liquids (ILs) have revealed complex kinetics over a broad range of time scales from femtoseconds to tens of nanoseconds. Microsecond-length molecular dynamics (MD) simulations of coumarin 153 (C153) in a series of imidazolium-based ILs were performed to reveal the molecular-level mechanism for solvation dynamics over the full range of time scales accessed in the experiments. An analysis of the structure of the IL in the vicinity of the probe molecule revealed preferential solvation by the cations. Despite this observation, decomposition of the solvation response into components from the anions and cations and also from translational and rotational motions show that translations of the anions are the dominant contributor to solvation dynamics. The kinetics for the translation of the anions into and out of the first solvation shell of the dye were found to mimic the kinetic profile of the solvation dynamics response. This mechanism for solvation dynamics contrasts dramatically with conventional polar liquids in which solvent rotations are generally responsible for the response. The structure and dynamics of water as measured experimentally in ILs have revealed local ion rearrangements that occur an order of magnitude faster than complete randomization of the liquid structure. Simulations of an isolated water molecule embedded in 1-butyl-3-methyl imidazolium hexafluorophosphate, [bmim][PF6], were performed to shed insight into the nature of these coupled water-ion dynamics. The theoretical calculations of the spectral diffusion dynamics and the infrared absorption spectra of the OD stretch of isolated HOD in [bmim][PF6] agree well with experiment. The infrared (IR) absorption lineshape of the OD stretch is narrow and blue-shifted in the IL compared to the OD stretch of HOD in H2O. Decomposition of the OD frequency time correlation function revealed the translation of the anions dominate the spectral diffusion dynamics. Advisors/Committee Members: S. Alex Kandel, Committee Member, Steven A. Corcelli, Committee Chair, Jeffrey Peng, Committee Member, J. Daniel Gezelter, Committee Member.

Subjects/Keywords: spectroscopy; linear response; ionic liquids; solvation response; solvation dynamics

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APA · Chicago · MLA · Vancouver · CSE | Export to Zotero / EndNote / Reference Manager

APA (6th Edition):

Terranova, Z. (2014). Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>. (Thesis). University of Notre Dame. Retrieved from https://curate.nd.edu/show/jh343r09c3f

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Chicago Manual of Style (16th Edition):

Terranova, Zachary. “Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>.” 2014. Thesis, University of Notre Dame. Accessed July 15, 2020. https://curate.nd.edu/show/jh343r09c3f.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

MLA Handbook (7th Edition):

Terranova, Zachary. “Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>.” 2014. Web. 15 Jul 2020.

Vancouver:

Terranova Z. Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>. [Internet] [Thesis]. University of Notre Dame; 2014. [cited 2020 Jul 15]. Available from: https://curate.nd.edu/show/jh343r09c3f.

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

Council of Science Editors:

Terranova Z. Exploring the Structure and Dynamics of Ionic Liquids Using Molecular Dynamics</h1>. [Thesis]. University of Notre Dame; 2014. Available from: https://curate.nd.edu/show/jh343r09c3f

Note: this citation may be lacking information needed for this citation format:
Not specified: Masters Thesis or Doctoral Dissertation

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