Chemical Dynamics Simulations of Energy Transfer for Propylbenzene Cation and He Collisions

2017 ◽  
Vol 121 (40) ◽  
pp. 7494-7502 ◽  
Author(s):  
Hyunsik Kim ◽  
Biswajit Saha ◽  
Subha Pratihar ◽  
Moumita Majumder ◽  
William L. Hase
Keyword(s):  
Energy Transfer ◽  
Chemical Dynamics ◽  
Dynamics Simulations

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.

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.

scholarly journals Chemical dynamics simulations of energy transfer in CH4 and N2 collisions

RSC Advances ◽  
2021 ◽  
Vol 11 (27) ◽  
pp. 16173-16178
Author(s):  
Sandhiya Lakshmanan ◽  
Hyunsik Kim ◽  
William L. Hase
Keyword(s):  
Energy Transfer ◽  
Chemical Dynamics ◽  
Dynamics Simulations

Chemical dynamics simulations have been performed to study the energy transfer from a hot N2 bath at 1000 K to CH4 fuel at 300 K at different bath densities ranging from 1000 kg m−3 to 30 kg m−3.

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