Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 117, Issue 25, Pages 13087-13093Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp402424z
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Funding
- Siena College New Faculty Start-up Fund
- National Science Foundation through XSEDE resources [TG-CHE120104]
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We report results from quantum mechanics/molecular mechanics (QM/MM) direct dynamics simulations of hyper-thermal collisions between N-protonated diglycine (gly(2)-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.
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