A QM/MM model for hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers

Diego Troya; George C Schatz

A QM/MM model for hyperthermal O(³P) collisions with hydrocarbon self-assembled monolayers

Diego Troya^*, George C Schatz

^*Corresponding author for this work

Chemistry

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

4 Scopus citations

Abstract

We present a quantum mechanics / molecular mechanics (QM/MM) model designed to describe the interaction of O(³P) with hydrocarbon self-assembled monolayers (SAM). Molecular dynamics calculations are carried out for this system to model polymer erosion on the surfaces of spacecraft in low Earth orbit (LEO). A variety of products are identified, including O atom addition to the SAM and direct C-C breakage, both of which occur without intersystem crossing from the initial triplet to an intermediate singlet state. The C-C breakage mechanism provides a pathway for mass loss in single reactive events.

Original language	English (US)
Pages (from-to)	121-128
Number of pages	8
Journal	European Space Agency, (Special Publication) ESA SP
Issue number	540
State	Published - Oct 1 2003
Event	Proceedings of the 9th International Symposium on Materials in a Space Environment - Noordwijk, Netherlands Duration: Jun 16 2003 → Jun 20 2003

Keywords

C-C breakage
Hyperthermal O(P)
QM/MM model

ASJC Scopus subject areas

Aerospace Engineering
Space and Planetary Science

Cite this

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title = "A QM/MM model for hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers",

abstract = "We present a quantum mechanics / molecular mechanics (QM/MM) model designed to describe the interaction of O(3P) with hydrocarbon self-assembled monolayers (SAM). Molecular dynamics calculations are carried out for this system to model polymer erosion on the surfaces of spacecraft in low Earth orbit (LEO). A variety of products are identified, including O atom addition to the SAM and direct C-C breakage, both of which occur without intersystem crossing from the initial triplet to an intermediate singlet state. The C-C breakage mechanism provides a pathway for mass loss in single reactive events.",

keywords = "C-C breakage, Hyperthermal O(P), QM/MM model",

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

year = "2003",

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language = "English (US)",

pages = "121--128",

journal = "European Space Agency, (Special Publication) ESA SP",

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number = "540",

note = "Proceedings of the 9th International Symposium on Materials in a Space Environment ; Conference date: 16-06-2003 Through 20-06-2003",

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TY - JOUR

T1 - A QM/MM model for hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers

AU - Troya, Diego

AU - Schatz, George C

PY - 2003/10/1

Y1 - 2003/10/1

N2 - We present a quantum mechanics / molecular mechanics (QM/MM) model designed to describe the interaction of O(3P) with hydrocarbon self-assembled monolayers (SAM). Molecular dynamics calculations are carried out for this system to model polymer erosion on the surfaces of spacecraft in low Earth orbit (LEO). A variety of products are identified, including O atom addition to the SAM and direct C-C breakage, both of which occur without intersystem crossing from the initial triplet to an intermediate singlet state. The C-C breakage mechanism provides a pathway for mass loss in single reactive events.

AB - We present a quantum mechanics / molecular mechanics (QM/MM) model designed to describe the interaction of O(3P) with hydrocarbon self-assembled monolayers (SAM). Molecular dynamics calculations are carried out for this system to model polymer erosion on the surfaces of spacecraft in low Earth orbit (LEO). A variety of products are identified, including O atom addition to the SAM and direct C-C breakage, both of which occur without intersystem crossing from the initial triplet to an intermediate singlet state. The C-C breakage mechanism provides a pathway for mass loss in single reactive events.

KW - C-C breakage

KW - Hyperthermal O(P)

KW - QM/MM model

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M3 - Conference article

AN - SCOPUS:0141425826

SN - 0379-6566

SP - 121

EP - 128

JO - European Space Agency, (Special Publication) ESA SP

JF - European Space Agency, (Special Publication) ESA SP

IS - 540

T2 - Proceedings of the 9th International Symposium on Materials in a Space Environment

Y2 - 16 June 2003 through 20 June 2003

ER -

A QM/MM model for hyperthermal O(³P) collisions with hydrocarbon self-assembled monolayers

Abstract

Keywords

ASJC Scopus subject areas

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