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.

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.

Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces

2016 ◽  
Vol 45 (13) ◽  
pp. 3595-3608 ◽  
Author(s):  
Subha Pratihar ◽  
George L. Barnes ◽  
William L. Hase
Keyword(s):  
Energy Transfer ◽  
Protonated Peptide ◽  
Chemical Dynamics ◽  
Peptide Ions ◽  
Soft Landing ◽  
Surface Induced Dissociation ◽  
Organic Surfaces ◽  
Dynamics Simulations ◽  
Reactive Landing

Different simulation approaches like MM, QM + MM, and QM/MM, were used to study surface-induced dissociation, soft-landing, and reactive-landing for the peptide-H+ + surface collisions.

Dynamics of energy transfer and soft-landing in collisions of protonated dialanine with perfluorinated self-assembled monolayer surfaces

2014 ◽  
Vol 16 (43) ◽  
pp. 23769-23778 ◽  
Author(s):  
Subha Pratihar ◽  
Swapnil C. Kohale ◽  
Dhruv G. Bhakta ◽  
Julia Laskin ◽  
William L. Hase
Keyword(s):  
Experimental Study ◽  
Energy Transfer ◽  
Soft Landing ◽  
Self Assembled Monolayer ◽  
Self Assembled

Combined theoretical/experimental study on the collisions of protonated dialanine with a perfluorinated octanethiolate self-assembled monolayer (F-SAM) surface.

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

Soft-landing of peptide ions onto self-assembled monolayer surfaces: an overview

2008 ◽  
Vol 10 (8) ◽  
pp. 1079-1090 ◽  
Author(s):  
Julia Laskin ◽  
Peng Wang ◽  
Omar Hadjar
Keyword(s):  
Peptide Ions ◽  
Soft Landing ◽  
Self Assembled Monolayer ◽  
Self Assembled
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