Surface Deposition Resulting from Collisions between Diglycine and Chemically Modified Alkylthiolate Self-Assembled Monolayer Surfaces
We report results from quantum mechanics/molecular mechanics (QM/MM) direct dynamics simulations of hyper-thermal collisions between N-protonated diglycine (gly2-H+) and a chemically modified (−COCl headgroup placed on the center chain) octanethiolate self-assembled monolayer (SAM) surfaces. Both fr...
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| Veröffentlicht in: | Journal of physical chemistry. C 2013-06, Vol.117 (25), p.13087-13093 |
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| container_title | Journal of physical chemistry. C |
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| creator | Geragotelis, Andrew Barnes, George L |
| description | We report results from quantum mechanics/molecular mechanics (QM/MM) direct dynamics simulations of hyper-thermal collisions between N-protonated diglycine (gly2-H+) and a chemically modified (−COCl headgroup placed on the center chain) octanethiolate self-assembled monolayer (SAM) surfaces. Both fragmentation and reactivity are observed with the probability of each increasing with collision energy. Fragmentation occurs with a probability of 0.98 (out of 1) for a collision energy of 100 eV. Surface deposition, a subgroup of reactivity, is examined and compared to the experimental work of Laskin and co-workers (Phys. Chem. Chem. Phys. 2008, 10, 1079–90). We find that intact surface deposition is a rare event, peaking in probability at a collision energy of approximately 30–40 eV, which is in excellent agreement with experiment. |
| doi_str_mv | 10.1021/jp402424z |
| format | Article |
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Both fragmentation and reactivity are observed with the probability of each increasing with collision energy. Fragmentation occurs with a probability of 0.98 (out of 1) for a collision energy of 100 eV. Surface deposition, a subgroup of reactivity, is examined and compared to the experimental work of Laskin and co-workers (Phys. Chem. Chem. Phys. 2008, 10, 1079–90). 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Both fragmentation and reactivity are observed with the probability of each increasing with collision energy. Fragmentation occurs with a probability of 0.98 (out of 1) for a collision energy of 100 eV. Surface deposition, a subgroup of reactivity, is examined and compared to the experimental work of Laskin and co-workers (Phys. Chem. Chem. Phys. 2008, 10, 1079–90). We find that intact surface deposition is a rare event, peaking in probability at a collision energy of approximately 30–40 eV, which is in excellent agreement with experiment.</abstract><cop>Columbus, OH</cop><pub>American Chemical Society</pub><doi>10.1021/jp402424z</doi><tpages>7</tpages></addata></record> |
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| source | American Chemical Society Journals |
| subjects | Cross-disciplinary physics: materials science rheology Exact sciences and technology Materials science Methods of deposition of films and coatings film growth and epitaxy Methods of nanofabrication Physics Self-assembly |
| title | Surface Deposition Resulting from Collisions between Diglycine and Chemically Modified Alkylthiolate Self-Assembled Monolayer Surfaces |
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