title: Role of projectile and surface temperatures in the energy transfer dynamics of protonated peptide ion collisions with the diamond {111} surface.
abstract: The effects of temperature on energy transfer during collisions of protonated diglycine ions, Gly(2)-H(+), with a diamond {111} surface were investigated by chemical dynamics simulations. The simulations were performed for a collision energy of 70 eV and angle of 0 degrees with respect to the surface normal. In one set of simulations the initial surface temperature, T(surf), was varied from 300 to 2000 K, while the Gly(2)-H(+) vibrational and rotational temperatures were maintained at 300 K. For the second set of simulations the Gly(2)-H(+) vibrational temperature, T(vib), was varied from 300 to 2000 K, keeping both the Gly(2)-H(+) rotational and surface temperatures at 300 K. Increasing either the surface temperature or Gly(2)-H(+) vibrational temperature to values as high as 2000 K has, at most, only a negligible effect on the partitioning of the incident collision energy to the surface and to the vibrational and rotational modes of Gly(2)-H(+). To a good approximation, the initial surface and peptide ion energies are nearly adiabatic during the collisional energy transfer. This adiabaticity of the initial peptide ion energy agrees with experiments (J. Phys. Chem. A 2004, 108, 1). A more quantitative analysis of the effects of T(vib) and T(surf) shows there are small, but noticeable, effects on the energy transfer efficiencies. Namely, increasing the vibrational or surface temperature results in a near-linear decrease in the energy transfer to the degrees of freedom associated with this temperature.
authors.affiliation: Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409-1061, USA.
authors.forename: Asif
authors.initials: A
authors.lastname: Rahaman
authors.forename: Othalene
authors.initials: O
authors.lastname: Collins
authors.forename: Chavell
authors.initials: C
authors.lastname: Scott
authors.forename: Jiangping
authors.initials: J
authors.lastname: Wang
authors.forename: William L
authors.initials: WL
authors.lastname: Hase
mesh_terms: D018130:Diamond; D004735:Energy Transfer; D007477:Ions / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D010455:Peptides / Q000737:chemistry*; D017510:Protein Folding; D011522:Protons; D013499:Surface Properties; D013696:Temperature; D013816:Thermodynamics
chemical_list: D007477:Ions; D010455:Peptides; D011522:Protons; D018130:Diamond