Hyperthermal chemistry in the gas phase and on surfaces: Theoretical studies

Diego Troya; George C. Schatz

doi:10.1080/0144235042000298484

Hyperthermal chemistry in the gas phase and on surfaces: Theoretical studies

Diego Troya^*, George C. Schatz

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Review article › peer-review

59 Scopus citations

Abstract

We review recent theoretical studies aimed at understanding gas/surface and gas-phase collisions at hyperthermal energies. The review is restricted to interactions between neutral species, and particular attention is given to the interactions of hyperthermal ground-state atomic oxygen (O(³P)) with hydrocarbons. Quantum mechanical and molecular dynamics calculations are used to simulate collisions of O(³P) with gas-phase methane, ethane, and propane molecules and with condensed-phase alkanethiolate self-assembled monolayers. The results of such studies are examined in the light of atomic-oxygen degradation of polymeric materials in low Earth orbit (LEO).

Original language	English (US)
Pages (from-to)	341-373
Number of pages	33
Journal	International Reviews in Physical Chemistry
Volume	23
Issue number	3
DOIs	https://doi.org/10.1080/0144235042000298484
State	Published - Jul 2004

Funding

This work has been supported by AFOSR MURI Grant F49620-01-1-0335 and NSF Grant CHE-0131998. The authors wish to thank Timothy Minton (Montana State), Dennis Jacobs (Notre Dame), John Tully (Yale), and Bill Hase (Texas Tech) for fruitful discussions.

ASJC Scopus subject areas

Physical and Theoretical Chemistry

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10.1080/0144235042000298484

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title = "Hyperthermal chemistry in the gas phase and on surfaces: Theoretical studies",

abstract = "We review recent theoretical studies aimed at understanding gas/surface and gas-phase collisions at hyperthermal energies. The review is restricted to interactions between neutral species, and particular attention is given to the interactions of hyperthermal ground-state atomic oxygen (O(3P)) with hydrocarbons. Quantum mechanical and molecular dynamics calculations are used to simulate collisions of O(3P) with gas-phase methane, ethane, and propane molecules and with condensed-phase alkanethiolate self-assembled monolayers. The results of such studies are examined in the light of atomic-oxygen degradation of polymeric materials in low Earth orbit (LEO).",

author = "Diego Troya and Schatz, {George C.}",

note = "Funding Information: This work has been supported by AFOSR MURI Grant F49620-01-1-0335 and NSF Grant CHE-0131998. The authors wish to thank Timothy Minton (Montana State), Dennis Jacobs (Notre Dame), John Tully (Yale), and Bill Hase (Texas Tech) for fruitful discussions.",

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AU - Schatz, George C.

N1 - Funding Information: This work has been supported by AFOSR MURI Grant F49620-01-1-0335 and NSF Grant CHE-0131998. The authors wish to thank Timothy Minton (Montana State), Dennis Jacobs (Notre Dame), John Tully (Yale), and Bill Hase (Texas Tech) for fruitful discussions.

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N2 - We review recent theoretical studies aimed at understanding gas/surface and gas-phase collisions at hyperthermal energies. The review is restricted to interactions between neutral species, and particular attention is given to the interactions of hyperthermal ground-state atomic oxygen (O(3P)) with hydrocarbons. Quantum mechanical and molecular dynamics calculations are used to simulate collisions of O(3P) with gas-phase methane, ethane, and propane molecules and with condensed-phase alkanethiolate self-assembled monolayers. The results of such studies are examined in the light of atomic-oxygen degradation of polymeric materials in low Earth orbit (LEO).

AB - We review recent theoretical studies aimed at understanding gas/surface and gas-phase collisions at hyperthermal energies. The review is restricted to interactions between neutral species, and particular attention is given to the interactions of hyperthermal ground-state atomic oxygen (O(3P)) with hydrocarbons. Quantum mechanical and molecular dynamics calculations are used to simulate collisions of O(3P) with gas-phase methane, ethane, and propane molecules and with condensed-phase alkanethiolate self-assembled monolayers. The results of such studies are examined in the light of atomic-oxygen degradation of polymeric materials in low Earth orbit (LEO).

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Hyperthermal chemistry in the gas phase and on surfaces: Theoretical studies

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