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Title: Multiplexed Photoionization Mass Spectrometry Studies of O(3P) + cyclopentene reveal unexpected pathways.

Abstract

Abstract not provided.

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1369613
Report Number(s):
SAND2016-6497C
644511
DOE Contract Number:
AC04-94AL85000
Resource Type:
Conference
Resource Relation:
Conference: Proposed for presentation at the Gordon Research Conference on Molecular Interactions and Dynamics held July 10-15, 2016 in Easton, MA, United States.
Country of Publication:
United States
Language:
English

Citation Formats

Ramasesha, Krupa, John D. Savee, Rotavera, Brandon, Caravan, Rebecca Louise, Antonov, Ivan O., Zador, Judit, Taatjes, Craig A., and Osborn, David L.. Multiplexed Photoionization Mass Spectrometry Studies of O(3P) + cyclopentene reveal unexpected pathways.. United States: N. p., 2016. Web.
Ramasesha, Krupa, John D. Savee, Rotavera, Brandon, Caravan, Rebecca Louise, Antonov, Ivan O., Zador, Judit, Taatjes, Craig A., & Osborn, David L.. Multiplexed Photoionization Mass Spectrometry Studies of O(3P) + cyclopentene reveal unexpected pathways.. United States.
Ramasesha, Krupa, John D. Savee, Rotavera, Brandon, Caravan, Rebecca Louise, Antonov, Ivan O., Zador, Judit, Taatjes, Craig A., and Osborn, David L.. 2016. "Multiplexed Photoionization Mass Spectrometry Studies of O(3P) + cyclopentene reveal unexpected pathways.". United States. doi:. https://www.osti.gov/servlets/purl/1369613.
@article{osti_1369613,
title = {Multiplexed Photoionization Mass Spectrometry Studies of O(3P) + cyclopentene reveal unexpected pathways.},
author = {Ramasesha, Krupa and John D. Savee and Rotavera, Brandon and Caravan, Rebecca Louise and Antonov, Ivan O. and Zador, Judit and Taatjes, Craig A. and Osborn, David L.},
abstractNote = {Abstract not provided.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2016,
month = 7
}

Conference:
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  • The growth mechanism of hydrocarbons in ionizing environments, such as the interstellar medium (ISM), and some combustion conditions remains incompletely understood. Ab initio molecular dynamics (AIMD) simulations and molecular beam vacuum-UV (VUV) photoionization mass spectrometry experiments were performed to understand the ion-molecule growth mechanism of small acetylene clusters (up to hexamers). A dramatic dependence of product distribution on the ionization conditions is demonstrated experimentally and understood from simulations. The products change from reactive fragmentation products in a higher temperature, higher density gas regime toward a very cold collision-free cluster regime that is dominated by products whose empirical formula is (Cmore » 2H 2) n +, just like ionized acetylene clusters. The fragmentation products result from reactive ion- molecule collisions in a comparatively higher pressure and temperature regime followed by unimolecular decomposition. The isolated ionized clusters display rich dynamics that contain bonded C 4H 4 + and C 6H 6 + structures solvated with one or more neutral acetylene molecules. Such species contain large amounts ( > 2 eV) of excess internal energy. The role of the solvent acetylene molecules is to affect the barrier crossing dynamics in the potential energy surface (PES) between (C 2H 2) n + isomers and provide evaporative cooling to dissipate the excess internal energy and stabilize products including the aromatic ring of the benzene cation. Formation of the benzene cation is demonstrated in AIMD simulations of acetylene clusters with n > 3, as well as other metastable C 6H 6 + isomers. Lastly, these results suggest a path for aromatic ring formation in cold acetylene-rich environments such as parts of the ISM.« less
  • The growth mechanism of hydrocarbons in ionizing environments, such as the interstellar medium (ISM), and some combustion conditions remains incompletely understood. Ab initio molecular dynamics (AIMD) simulations and molecular beam vacuum-UV (VUV) photoionization mass spectrometry experiments were performed to understand the ion-molecule growth mechanism of small acetylene clusters (up to hexamers). A dramatic dependence of product distribution on the ionization conditions is demonstrated experimentally and understood from simulations. The products change from reactive fragmentation products in a higher temperature, higher density gas regime toward a very cold collision-free cluster regime that is dominated by products whose empirical formula is (Cmore » 2H 2) n +, just like ionized acetylene clusters. The fragmentation products result from reactive ion- molecule collisions in a comparatively higher pressure and temperature regime followed by unimolecular decomposition. The isolated ionized clusters display rich dynamics that contain bonded C 4H 4 + and C 6H 6 + structures solvated with one or more neutral acetylene molecules. Such species contain large amounts ( > 2 eV) of excess internal energy. The role of the solvent acetylene molecules is to affect the barrier crossing dynamics in the potential energy surface (PES) between (C 2H 2) n + isomers and provide evaporative cooling to dissipate the excess internal energy and stabilize products including the aromatic ring of the benzene cation. Formation of the benzene cation is demonstrated in AIMD simulations of acetylene clusters with n > 3, as well as other metastable C 6H 6 + isomers. Lastly, these results suggest a path for aromatic ring formation in cold acetylene-rich environments such as parts of the ISM.« less
  • Abstract not provided.