Timothy S. Zwier

Distinguished Member of Technical Staff, Gas Phase Chemical Physics Program, Combustion Research Facility

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Distinguished Member of Technical Staff, Gas Phase Chemical Physics Program, Combustion Research Facility

tszwier@sandia.gov

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(925) 294-3358

Sandia National Laboratories, California
P.O. Box 969
Livermore, CA 94551-0969

Biography

Tim Zwier joined Sandia National Laboratories’ Combustion Research Facility (CRF) in January 2020 after spending much of his independent research career in academia. Zwier had served as PhD research advisor for more than 40 graduate students and about a dozen post-doctoral research associates. His research interests span the areas of large-molecule spectroscopy and chemical dynamics. With other Gas Phase Chemical Physics program (GPCP) staff at Sandia, he is developing and using modern tools of gas-phase chemical physics to probe the spectroscopy and dynamics of molecules that can undergo conformational isomerization, structural isomerization, and/or chemical reaction on complex potential energy surfaces.

Current Research

We prepare and study molecules under state-resolved conditions to gain insight to their structures, relative energies, interconversion, and reaction at the highest levels of detail and quantitative accuracy. Double resonance measurements involving microwave, infrared, and ultraviolet spectra of individual isomers serve as a foundation for pump-probe experiments following selective electronic or infrared excitation of individual isomers.

Studies of the infrared and ultraviolet spectroscopy of large molecular ions and complexes are carried out in a versatile, multi-stage mass spectrometer shown in Figure 1 that incorporates a cryo-cooled ion trap. Single-conformation IR and UV spectra are recorded using IR-UV double resonance photofragment spectroscopy.

Figure 1: Multi-stage Mass Spectrometer used to study the infrared and ultraviolet spectroscopy and photochemistry of cryo-cooled, gas-phase ions.
Figure 1: Multi-stage Mass Spectrometer used to study the infrared and ultraviolet spectroscopy and photochemistry of cryo-cooled, gas-phase ions.

Our research group also uses a broadband chirped-pulse Fourier transform microwave (CP-FTMW) spectrometer (Figure 2) outfitted for photoionization time-of-flight mass spectrometry (TOFMS). The TOFMS is used to optimize conditions for production of specific reactive intermediates before recording broadband microwave spectra over the 2-18 GHz range under those conditions. We are also developing a cryo-cooled buffer gas cell as an alternative means of studying reactive intermediates.

Figure 2a: Photograph of the vacuum chamber and associated electronics used to record broadband rotational spectra and VUV photoionization TOF mass spectra.
Figure 2a: Photograph of the vacuum chamber and associated electronics used to record broadband rotational spectra and VUV photoionization TOF mass spectra.
Figure 2b: Schematic diagram of the microwave electronics used to record broadband rotational spectra.
Figure 2b: Schematic diagram of the microwave electronics used to record broadband rotational spectra.

Research Interests

Gas phase molecular spectroscopy, chemical dynamics, conformational isomerization, multi-chromophore molecules, excited state spectroscopy and photochemistry, structural characterization of free radicals and reactive intermediates, studies of ions in molecular cavities, and atmospheric sulfur oxidation chemistry. Google Scholar

Professional Organizations & Leadership

  • Purdue University
    • M.G. Mellon Distinguished Professor of Chemistry: 2007 to 2018
    • Department Head, Department of Chemistry: 2013 to 2017
    • Department Head, Department of Chemistry: 2004 to 2008
    • Professor of Chemistry: 1997 to 2006
    • Assistant, Associate Professor of Chemistry: 1988 to 1997
  • Calvin College
    • Assistant Professor of Chemistry: 1983 to 1988
  • The Journal of Physical Chemistry Letters
    • Senior Editor: 2010 to 2019
  • The Journal of Physical Chemistry
    • Senior Editor: 2003 to 2009

Awards

AwardYear
Humboldt Research Award, Alexander von Humboldt Foundation2017
American Association for the Advancement of Science Fellow2016
Arthur E. Kelly Award for Outstanding Teaching2014
American Chemical Society Fellow2010
Earle K. Plyler Prize in Molecular Spectroscopy, APS2007
Purdue University Faculty Scholar1999 – 2004
American Physical Society Fellow2000
Alfred P. Sloan Research Fellow1989 – 1991

Featured Publication

Molecular Cage Reports on Its Contents: Spectroscopic Signatures of Cryo-Cooled K+– and Ba2+-Benzocryptand Complexes

Casey D. Foley, Cole D. Allen, Kendrew Au, Chin Lee, Susan B. Rempe, Pengyu Ren, Edwin L. Sibert III, and Timothy S. Zwier

The Journal of Physical Chemistry A 2023, 127, 30, 6227-6240 (A: Structure, Spectroscopy, and Reactivity of Molecules and Clusters)

Publication Date (Web): July 21, 2023

DOI: 10.1021/acs.jpca.3c03457

Google Scholar Publications

2023

Molecular Cage Reports on Its Contents: Spectroscopic Signatures of Cryo-Cooled K+– and Ba2+-Benzocryptand Complexes
Casey D Foley, Cole D Allen, Kendrew Au, Chin Lee, Susan B Rempe, Pengyu Ren, Edwin L Sibert III, Timothy S Zwier
The Journal of Physical Chemistry A
Jet-Cooled Phosphorescence Excitation Spectrum of the T1(n,π*) ← S0 Transition of 4H-Pyran-4-one
SW Parsons, DG Hucek, P Mishra, DF Plusquellic, TS Zwier, S Drucker
The Journal of Physical Chemistry A 127 (16), 3636-3647
Control of the Structural Charge Distribution and Hydration State upon Intercalation of CO2 into Expansive Clay Interlayers
TA Ho, Y Wang, SB Rempe, N Dasgupta, CT Johnston, G Xu, TS Zwier, …
The Journal of Physical Chemistry Letters 14 (11), 2901-2909

2022

Bond length alternation and internal dynamics in model aromatic substituents of lignin
Alicia Odette Hernandez‐Castillo, Camilla Calabrese, Sean M Fritz, Iciar Uriarte, Emilio J Cocinero, Timothy S Zwier
ChemPhysChem 23 (6), e202100808
Conformer-Specific Spectroscopy and IR-Induced Isomerization of a Model γ-Peptide: Ac-γ4-Phe-NHMe
Joshua L Fischer, Karl N Blodgett, Christopher P Harrilal, Patrick S Walsh, Zachary S Davis, Sunglim Choi, Soo Hyuk Choi, Timothy S Zwier
The Journal of Physical Chemistry A 126 (11), 1837-1847
Trapping Ca+ inside a molecular cavity: computational study of the potential energy surfaces for Ca+-[n] cycloparaphenylene, n= 5–12
CD Allen, SLB Rempe, TS Zwier, P Ren
Physical Chemistry Chemical Physics 24 (17), 10085-10094
Single-conformation spectroscopy of cold, protonated D PG-containing peptides: switching β-turn types and formation of a sequential type II/II′ double β-turn
JT Lawler, CP Harrilal, AF DeBlase, EL Sibert, SA McLuckey, TS Zwier
Physical Chemistry Chemical Physics 24 (4), 2095-2109

2021

Two-Color IRMPD Applied to Conformationally Complex Ions: Probing Cold Ion Structure and Hot Ion Unfolding
CP Harrilal, AF DeBlase, SA McLuckey, TS Zwier
The Journal of Physical Chemistry A 125 (42), 9394-9404
Spectroscopic manifestations of indirect vibrational state mixing: novel anharmonic effects on a prereactive H atom transfer surface
EL Sibert III, KN Blodgett, TS Zwier
The Journal of Physical Chemistry A 125 (33), 7318-7330
Gas-phase pyrolysis of trans 3-pentenenitrile: competition between direct and isomerization-mediated dissociation
P Mishra, SM Fritz, S Herbers, AM Mebel, TS Zwier
Physical Chemistry Chemical Physics 23 (11), 6462-6471
Detecting combustion intermediates via broadband chirped-pulse microwave spectroscopy
Sean M Fritz, Piyush Mishra, Julia Wullenkord, Paul G Fugazzi, Katharina Kohse-Höinghaus, Timothy S Zwier, Nils Hansen
Proceedings of the Combustion Institute 38 (1), 1761-1769

2020

Detection of Combustion Intermediates via Broadband Chirped-Pulse Microwave Spectroscopy.
NNMN Hansen, SM Fritz, P Mishra, J Wullenkord, PG Fugazzi, TS Zwier
Sandia National Lab.(SNL-CA), Livermore, CA (United States)
Isomer-specific spectroscopy of aromatics and their resonance-stabilized radical intermediates
TS Zwier
Purdue Univ., West Lafayette, IN (United States)
Virtual Issue on Combustion Chemistry
H Guo, X Yang, T Zwier
The Journal of Physical Chemistry A 124 (29), 5995-5996
Coexistence of Left-and Right-Handed 12/10-Mixed Helices in Cyclically Constrained β-Peptides and Directed Formation of Single-Handed Helices upon Site-Specific Methylation
KN Blodgett, G Jang, S Kim, MK Kim, SH Choi, TS Zwier
The Journal of Physical Chemistry A 124 (28), 5856-5870
Local and global approaches to treat the torsional barriers of 4-methylacetophenone using microwave spectroscopy
S Herbers, SM Fritz, P Mishra, HVL Nguyen, TS Zwier
The Journal of Chemical Physics 152 (7)

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