Reactive ion scattering from ice in a molecular dynamics perspective

Lahaye, R.J.W.E.

doi:10.1016/j.susc.2010.03.028

Cited by 4 publications

(9 citation statements)

References 43 publications

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“…Such defects should not be incorporated into the PBC. 35 Geometrical optimization of this ice model at 0 K, including the intramolecular degrees of freedom, yields a stable hexagonal ice structure. This structure is also stable at 140 K, the temperature of the simulations.…”

Section: Simulation Models and Computational Methodologymentioning

confidence: 94%

“…Part b of Figure depicts the model’s basal ( x – y ) plane. This ice model is similar to those used previously . To study scattering of alkali ions from an ice surface Lahaye used a large ice model, similar to the one used here.…”

Section: Simulation Models and Computational Methodologymentioning

confidence: 99%

“…Periodic boundary conditions (PBC) were not included because of complications that would arise from possible damage to the ice surface by the hyperthermal Xe atom collisions. Such defects should not be incorporated into the PBC …”

Section: Simulation Models and Computational Methodologymentioning

confidence: 99%

“…This ice model is similar to those used previously. 35 To study scattering of alkali ions from an ice surface Lahaye 35 used a large ice model, similar to the one used here. Periodic boundary conditions (PBC) were not included because of complications that would arise from possible damage to the ice surface by the hyperthermal Xe atom collisions.…”

Section: Simulation Models and Computational Methodologymentioning

confidence: 99%

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Chemical Dynamics Simulations of High Energy Xenon Atom Collisions with the {0001} Surface of Hexagonal Ice

Pratihar

Kohale

et al. 2013

J. Phys. Chem. C

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Simulation results are presented for Xe atoms colliding with the {0001} surface of hexagonal ice (I h ) with incident energies E I of 3.88, 4.56, 5.71, and 6.50 eV and incident angles θ I of 0, 25, 45, and 65°. The TIP4P model was used for ice and ab initio calculations were performed to determine an accurate Xe/ice potential. Three types of events were observed; that is penetration below the ice surface and then desorption, penetration with Xe remaining in ice for times greater than 6 ps trajectory, and direct scattering without surface penetration. Surface penetration is most probable for normal (θ I = 0°) collisions and direct scattering becomes important for θ I = 45°and 65°. Penetration into ice becomes deeper as E I is increased. For θ I = 0 and 25°, all of the Xe atoms penetrate the surface and there is no direct scattering. The probability that the Xe atoms remain trapped below the surface increases as E I is increased and is more than 70% for θ I = 0°and E I = 6.50 eV. For θ I of 0 and 25°the trapped Xe atoms have a thermal energy of ∼25 meV at 6 ps and are close to being thermalized. For θ I of 0 and 25°the average translational energy of the scattered Xe-atoms ⟨E F ⟩ is highest when θ F is very close to normal and then gradually decreases for higher values of θ F . For θ I of 45 and 65°, ⟨E F ⟩ is less than 250 meV for θ F varying from 0 to 40°, but for larger θ F the value of ⟨E F ⟩ rapidly increases to ∼ 1 / 3 to 1 / 2 of the collision energy. The probability of the subsurface Xe desorbing is greatest between 0 and 3 ps, with as much as 65% of the desorption occurring within a 1 ps interval of this time frame. Desorption is greatly diminished at longer times consistent with Xe becoming more thermalized. Simulation results using the TIP3P model for ice are similar to those above for the TIP4P model, with the caveat that trapping below the ice surface is more pronounced for the TIP3P model. The simulation results are in overall quite good agreement with experiment.

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Section: Simulation Models and Computational Methodologymentioning

confidence: 94%

Section: Simulation Models and Computational Methodologymentioning

confidence: 99%

Section: Simulation Models and Computational Methodologymentioning

confidence: 99%

Section: Simulation Models and Computational Methodologymentioning

confidence: 99%

See 2 more Smart Citations

Chemical Dynamics Simulations of High Energy Xenon Atom Collisions with the {0001} Surface of Hexagonal Ice

Pratihar

Kohale

et al. 2013

J. Phys. Chem. C

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“…Bolton and coworkers , studied Ar + ice collisions at energies of 1 eV and less, much lower than those considered here, and used a much smaller ice model but included periodic boundary conditions (PBCs). To study the scattering of alkali ions from an ice surface, Lahaye used a large ice model, as used here, and also without PBCs. PBCs were not used because of complications that would arise from periodic impact effects on the ice surface at hyperthermal energies .…”

Section: Methodsmentioning

confidence: 99%

Scattering of High-Incident-Energy Kr and Xe from Ice: Evidence that a Major Channel Involves Penetration into the Bulk

et al. 2012

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The scattering of high kinetic energy (1–6.5 eV) xenon and krypton atoms from ice was experimentally measured and theoretically modeled. The ice efficiently accommodates translational energy, but the extent to which the energy is quenched suggests the mechanism for the highest energies and near-normal incidence angles involves more than interaction with just the molecules at the ice surface. Simulations show that for these conditions the xenon penetrates into the selvedge. This penetration into the solid manifests experimentally in that the postcollision translational energy is essentially independent of the incident translational energy. This observation is in stark contrast with what is usually the situation for scattering from a surface. Finally, postexposure desorption measurements showed that some of the incident gas atoms were trapped in the bulk of the ice at temperatures well above where the absorption is thermodynamically stable. The above evidence leads to the conclusion that under conditions of near-normal angles of incidence and high collision energy, much, if not most, of the rare gas penetrates below the ice surface and into the selvedge. A fraction is stably embedded in the near surface region of the ice, whereas the remaining rare gas escapes with two distinct velocity distributions; the first is a result of a thermal process and the second, faster distribution, is the result of ejection from the solid.

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Low-Energy Ionic Collisions at Molecular Solids

et al. 2012

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Figure 2. Ion/surface collision spectrum recorded after collision of 30 eV benzene molecular ions at an H-SAM surface. The ion at m/z 91 corresponds to the addition of a methyl group followed by loss of H 2 and that at m/z 65 to further loss of C 2 H 2 . The peak at m/z 79 is due to a H atom abstraction reaction. The inset shows the collision process and some reaction products. Reprinted from ref 72.

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Reactive ion scattering from ice in a molecular dynamics perspective

Cited by 4 publications

References 43 publications

Chemical Dynamics Simulations of High Energy Xenon Atom Collisions with the {0001} Surface of Hexagonal Ice

Chemical Dynamics Simulations of High Energy Xenon Atom Collisions with the {0001} Surface of Hexagonal Ice

Scattering of High-Incident-Energy Kr and Xe from Ice: Evidence that a Major Channel Involves Penetration into the Bulk

Low-Energy Ionic Collisions at Molecular Solids

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