Scattering Dynamics of Glycine, H2O, and CO2 on Highly Oriented Pyrolytic Graphite

The dynamics of H2O, CO2, and glycine (GLY) colliding with highly oriented pyrolytic graphite (HOPG) have been explored with beam-surface scattering techniques and molecular dynamics (MD) simulations that were carried out using a reactive force field. A supersonic, continuous molecular beam containi...

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Veröffentlicht in:Journal of physical chemistry. C 2019-02, Vol.123 (6), p.3605-3621
Hauptverfasser: Murray, Vanessa J, Zhou, Linsen, Xu, Chenbiao, Wang, Yingqi, Guo, Hua, Minton, Timothy K
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container_end_page 3621
container_issue 6
container_start_page 3605
container_title Journal of physical chemistry. C
container_volume 123
creator Murray, Vanessa J
Zhou, Linsen
Xu, Chenbiao
Wang, Yingqi
Guo, Hua
Minton, Timothy K
description The dynamics of H2O, CO2, and glycine (GLY) colliding with highly oriented pyrolytic graphite (HOPG) have been explored with beam-surface scattering techniques and molecular dynamics (MD) simulations that were carried out using a reactive force field. A supersonic, continuous molecular beam containing H2O, CO2, and GLY with incidence translational energies of 38.9, 87.5, and 149.5 kJ mol–1, respectively, was directed at an HOPG surface held at a temperature of 677 K. Angular and translational energy distributions of the inelastically scattered molecules were derived from time-of-flight distributions collected with a rotatable mass spectrometer employing electron bombardment ionization. The experimental results indicated that H2O and CO2 retained their incident parallel energy during the gas–surface interaction. The scattering dynamics of GLY were more complicated, as a substantial fraction of the molecules exchanged a significant amount of energy during the gas–surface interaction but did not come into thermal equilibrium with the surface. The MD simulations revealed that each of the three molecules scattered from the surface via three mechanisms, which could be distinguished by the number of inner turning points (ITPs) within the trajectory: impulsive scattering (one ITP), extended impulsive scattering (two or more ITPs), and trapping (molecule remained on the surface when the simulation was terminated). The results show that the scattering dynamics are heavily dependent on the strength of molecule–surface interaction. Molecules with a stronger attraction tend to have longer residence times on the surface and consequently experience more translational energy transfer and vibrational excitation. This study is part of a broader effort focused on evaluating the efficacy of a funnel-like neutral-gas concentrator designed for increasing the flux of gas into a mass spectrometer intended for the characterization of tenuous planetary atmospheres. Complex scattering dynamics, such as those observed in this study, must be considered carefully when designing a neutral-gas concentrator that can collect a variety of molecules.
doi_str_mv 10.1021/acs.jpcc.8b11293
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The MD simulations revealed that each of the three molecules scattered from the surface via three mechanisms, which could be distinguished by the number of inner turning points (ITPs) within the trajectory: impulsive scattering (one ITP), extended impulsive scattering (two or more ITPs), and trapping (molecule remained on the surface when the simulation was terminated). The results show that the scattering dynamics are heavily dependent on the strength of molecule–surface interaction. Molecules with a stronger attraction tend to have longer residence times on the surface and consequently experience more translational energy transfer and vibrational excitation. This study is part of a broader effort focused on evaluating the efficacy of a funnel-like neutral-gas concentrator designed for increasing the flux of gas into a mass spectrometer intended for the characterization of tenuous planetary atmospheres. 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The scattering dynamics of GLY were more complicated, as a substantial fraction of the molecules exchanged a significant amount of energy during the gas–surface interaction but did not come into thermal equilibrium with the surface. The MD simulations revealed that each of the three molecules scattered from the surface via three mechanisms, which could be distinguished by the number of inner turning points (ITPs) within the trajectory: impulsive scattering (one ITP), extended impulsive scattering (two or more ITPs), and trapping (molecule remained on the surface when the simulation was terminated). The results show that the scattering dynamics are heavily dependent on the strength of molecule–surface interaction. Molecules with a stronger attraction tend to have longer residence times on the surface and consequently experience more translational energy transfer and vibrational excitation. This study is part of a broader effort focused on evaluating the efficacy of a funnel-like neutral-gas concentrator designed for increasing the flux of gas into a mass spectrometer intended for the characterization of tenuous planetary atmospheres. 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C</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Murray, Vanessa J</au><au>Zhou, Linsen</au><au>Xu, Chenbiao</au><au>Wang, Yingqi</au><au>Guo, Hua</au><au>Minton, Timothy K</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Scattering Dynamics of Glycine, H2O, and CO2 on Highly Oriented Pyrolytic Graphite</atitle><jtitle>Journal of physical chemistry. C</jtitle><addtitle>J. Phys. Chem. C</addtitle><date>2019-02-14</date><risdate>2019</risdate><volume>123</volume><issue>6</issue><spage>3605</spage><epage>3621</epage><pages>3605-3621</pages><issn>1932-7447</issn><eissn>1932-7455</eissn><abstract>The dynamics of H2O, CO2, and glycine (GLY) colliding with highly oriented pyrolytic graphite (HOPG) have been explored with beam-surface scattering techniques and molecular dynamics (MD) simulations that were carried out using a reactive force field. A supersonic, continuous molecular beam containing H2O, CO2, and GLY with incidence translational energies of 38.9, 87.5, and 149.5 kJ mol–1, respectively, was directed at an HOPG surface held at a temperature of 677 K. Angular and translational energy distributions of the inelastically scattered molecules were derived from time-of-flight distributions collected with a rotatable mass spectrometer employing electron bombardment ionization. The experimental results indicated that H2O and CO2 retained their incident parallel energy during the gas–surface interaction. The scattering dynamics of GLY were more complicated, as a substantial fraction of the molecules exchanged a significant amount of energy during the gas–surface interaction but did not come into thermal equilibrium with the surface. The MD simulations revealed that each of the three molecules scattered from the surface via three mechanisms, which could be distinguished by the number of inner turning points (ITPs) within the trajectory: impulsive scattering (one ITP), extended impulsive scattering (two or more ITPs), and trapping (molecule remained on the surface when the simulation was terminated). The results show that the scattering dynamics are heavily dependent on the strength of molecule–surface interaction. Molecules with a stronger attraction tend to have longer residence times on the surface and consequently experience more translational energy transfer and vibrational excitation. This study is part of a broader effort focused on evaluating the efficacy of a funnel-like neutral-gas concentrator designed for increasing the flux of gas into a mass spectrometer intended for the characterization of tenuous planetary atmospheres. Complex scattering dynamics, such as those observed in this study, must be considered carefully when designing a neutral-gas concentrator that can collect a variety of molecules.</abstract><pub>American Chemical Society</pub><doi>10.1021/acs.jpcc.8b11293</doi><tpages>17</tpages><orcidid>https://orcid.org/0000-0001-9901-053X</orcidid><orcidid>https://orcid.org/0000-0003-4577-7879</orcidid></addata></record>
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