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

Diego Troya, George C Schatz

Research output: Chapter in Book/Report/Conference proceedingConference contribution

4 Citations (Scopus)

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 languageEnglish
Title of host publicationEuropean Space Agency, (Special Publication) ESA SP
Pages121-128
Number of pages8
Edition540
Publication statusPublished - 2003
EventProceedings of the 9th International Symposium on Materials in a Space Environment - Noordwijk, Netherlands
Duration: Jun 16 2003Jun 20 2003

Other

OtherProceedings of the 9th International Symposium on Materials in a Space Environment
CountryNetherlands
CityNoordwijk
Period6/16/036/20/03

Fingerprint

Molecular mechanics
Quantum theory
Self assembled monolayers
Hydrocarbons
Spacecraft
Molecular dynamics
Erosion
Orbits
Earth (planet)
Atoms
Polymers

Keywords

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

ASJC Scopus subject areas

  • Aerospace Engineering

Cite this

Troya, D., & Schatz, G. C. (2003). A QM/MM model for hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers. In European Space Agency, (Special Publication) ESA SP (540 ed., pp. 121-128)

A QM/MM model for hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers. / Troya, Diego; Schatz, George C.

European Space Agency, (Special Publication) ESA SP. 540. ed. 2003. p. 121-128.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Troya, D & Schatz, GC 2003, A QM/MM model for hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers. in European Space Agency, (Special Publication) ESA SP. 540 edn, pp. 121-128, Proceedings of the 9th International Symposium on Materials in a Space Environment, Noordwijk, Netherlands, 6/16/03.
Troya D, Schatz GC. A QM/MM model for hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers. In European Space Agency, (Special Publication) ESA SP. 540 ed. 2003. p. 121-128
Troya, Diego ; Schatz, George C. / A QM/MM model for hyperthermal O(3P) collisions with hydrocarbon self-assembled monolayers. European Space Agency, (Special Publication) ESA SP. 540. ed. 2003. pp. 121-128
@inproceedings{18b0bb3fcbfa40eea9236f2aa6fe1a15,
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",
language = "English",
pages = "121--128",
booktitle = "European Space Agency, (Special Publication) ESA SP",
edition = "540",

}

TY - GEN

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

AU - Troya, Diego

AU - Schatz, George C

PY - 2003

Y1 - 2003

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

UR - http://www.scopus.com/inward/record.url?scp=0141425826&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0141425826&partnerID=8YFLogxK

M3 - Conference contribution

AN - SCOPUS:0141425826

SP - 121

EP - 128

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

ER -