Chemical Dynamics Simulations of Thermal Desorption of Protonated Dialanine from a Perfluorinated Self-Assembled Monolayer Surface

2018 ◽  
Vol 9 (7) ◽  
pp. 1554-1560 ◽  
Author(s):  
Swapnil C. Kohale ◽  
Subha Pratihar ◽  
William L. Hase
Keyword(s):  
Thermal Desorption ◽  
Chemical Dynamics ◽  
Self Assembled Monolayer ◽  
Self Assembled ◽  
Dynamics Simulations

Mechanistic details of energy transfer and soft landing in ala2-H+ collisions with a F-SAM surface

2015 ◽  
Vol 17 (38) ◽  
pp. 24576-24586 ◽  
Author(s):  
S. Pratihar ◽  
N. Kim ◽  
S. C. Kohale ◽  
W. L. Hase
Keyword(s):  
Energy Transfer ◽  
Chem Phys ◽  
Chemical Dynamics ◽  
Soft Landing ◽  
Self Assembled Monolayer ◽  
Collisional Energy ◽  
Self Assembled ◽  
Dynamics Simulations ◽  
Collisional Energy Transfer ◽  
Phys Chem Chem Phys

Previous chemical dynamics simulations (Phys. Chem. Chem. Phys., 2014, 16, 23769–23778) were analyzed to delineate mechanistic details of collisional energy transfer and trapping/soft landing for collisions of N-protonated dialanine (ala2-H+) with a C8 perfluorinated self-assembled monolayer.

Chemical Dynamics Simulations of CO2in the Ground and First Excited Bend States Colliding with a Perfluorinated Self-Assembled Monolayer

2010 ◽  
Vol 114 (43) ◽  
pp. 18455-18464 ◽  
Author(s):  
J. J. Nogueira ◽  
S. A. Vázquez ◽  
U. Lourderaj ◽  
W. L. Hase ◽  
E. Martínez-Núñez
Keyword(s):  
Chemical Dynamics ◽  
Self Assembled Monolayer ◽  
Self Assembled ◽  
Dynamics Simulations

Molecular Dynamics Study of Interfacial Thermal Resistance of Mercapto-Alkanol Self-Assembled Monolayer and Water

2009 ◽  
Author(s):  
Touru Kawaguchi ◽  
Gota Kikugawa ◽  
Ikuya Kinefuchi ◽  
Taku Ohara ◽  
Shinichi Yatuzuka ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Thermal Resistance ◽  
Chem Phys ◽  
Nonequilibrium Molecular Dynamics ◽  
Interfacial Thermal Resistance ◽  
Water Molecules ◽  
Self Assembled Monolayer ◽  
Self Assembled ◽  
Dynamics Simulations

The interfacial thermal resistance of 11-mercaptoundecanol (-S(CH2)11OH) self-assembled monolayer (SAM) adsorbed on Au(111) substrate and water was investigated using nonequilibrium molecular dynamics simulations. The interfacial thermal resistance was found to be a half of that in the system which consists of 1-dodecanthiol (-S(CH2)11CH3) SAM adsorbed on Au(111) and toluene [Kikugawa G. et al., J. Chem. Phys. (2009)]. The effective thermal energy transfer originates from hydrogen-bond structure between the SAM and water molecules in spite of weak structurization of water molecules near the SAM surface.

scholarly journals Fast Fragmentation During Surface-Induced Dissociation: An Examination of Peptide Size and Structure

2020 ◽  
Author(s):  
George Barnes ◽  
Amanda Shlaferman ◽  
Monica Strain
Keyword(s):  
Self Assembled Monolayer ◽  
Collision Event ◽  
Direct Dynamics ◽  
Surface Induced Dissociation ◽  
Self Assembled ◽  
Dynamics Simulations ◽  
Size And Structure

We present the results of direct dynamics simulations of surface-induced dissociation for protonated versions of A$_\mathrm{n}$K, KA$_\mathrm{n}$ (n = 1, 3, and 5), AcA$_\mathrm{7}$K, and AcKA$_\mathrm{7}$ for collisions with a fluorinated self-assembled monolayer surface. We focus on elucidating fast fragmentation events, which takes place in coincidence with the collision event. Such events generate a large number of products, and hence, are not easily understood through chemical intuition. Our simulations show distinct differences between the A$_{\mathrm{n}}$K/AcA$_\mathrm{7}$K and KA$_{\mathrm{n}}$/AcKA$_7$ series of peptides, with the former being more reactive, and the latter more selective. Backbone rearrangements and sidechain fragmentation are also seen.<br>

Thermal Desorption Spectroscopy of Alkanethiol Self-Assembled Monolayer on Au(111)

1996 ◽  
Vol 35 (Part 1, No. 11) ◽  
pp. 5866-5872 ◽  
Author(s):  
Naoki Nishida ◽  
Masahiko Hara ◽  
Hiroyuki Sasabe ◽  
Wolfgang Knoll
Keyword(s):  
Thermal Desorption ◽  
Thermal Desorption Spectroscopy ◽  
Self Assembled Monolayer ◽  
Self Assembled
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