scholarly journals Energy dissipation to tungsten surfaces upon hot-atom and Eley–Rideal recombination of H2

2018 ◽  
Vol 20 (33) ◽  
pp. 21334-21344 ◽  
Author(s):  
Oihana Galparsoro ◽  
H. Fabio Busnengo ◽  
Alejandra E. Martinez ◽  
Joseba Iñaki Juaristi ◽  
Maite Alducin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Energy Dissipation ◽  
Molecular Dynamics Simulations ◽  
Surface Structure ◽  
Hole Pair ◽  
Electron Hole ◽  
Classical Molecular Dynamics ◽  
Electron Hole Pair ◽  
Dynamics Simulations

Adiabatic and nonadiabatic quasi-classical molecular dynamics simulations are performed to investigate the role of electron–hole pair excitations in hot-atom and Eley–Rideal H2 recombination mechanisms on H-covered W(100). The influence of the surface structure is analyzed by comparing with previous results for W(110).

Hydrogen abstraction from metal surfaces: when electron–hole pair excitations strongly affect hot-atom recombination

2016 ◽  
Vol 18 (46) ◽  
pp. 31378-31383 ◽  
Author(s):  
Oihana Galparsoro ◽  
Rémi Pétuya ◽  
Fabio Busnengo ◽  
Joseba Iñaki Juaristi ◽  
Cédric Crespos ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Metal Surfaces ◽  
Hydrogen Abstraction ◽  
Hole Pair ◽  
Electronic Excitations ◽  
Electron Hole ◽  
Electron Hole Pair ◽  
Dynamics Simulations

Using molecular dynamics simulations, we predict that the inclusion of nonadiabatic electronic excitations influences the dynamics of preadsorbed hydrogen abstraction from the W(110) surface by hydrogen scattering.

scholarly journals Delineating the role of ripples on the thermal expansion of 2D honeycomb materials: graphene, 2D h-BN and monolayer (ML)-MoS2

2017 ◽  
Vol 19 (16) ◽  
pp. 10518-10526 ◽  
Author(s):  
P. Anees ◽  
M. C. Valsakumar ◽  
B. K. Panigrahi
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Molecular Dynamics Simulations ◽  
Thermophysical Properties ◽  
Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
2D Crystals

Thermally excited ripples are inevitable in 2D crystals, and they can affect the thermophysical properties of these materials significantly. We delineated the role of ripples on the thermal expansion of 2D honeycomb materials using classical molecular dynamics simulations.

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2942-2956
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Variation ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Effect Of Temperature ◽  
Secondary Interactions ◽  
Dynamics Simulations ◽  
Secondary Bonding

We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.

scholarly journals Molecular insights on poly(N-isopropylacrylamide) coil-to-globule transition induced by pressure

2021 ◽  
Vol 23 (10) ◽  
pp. 5984-5991
Author(s):  
Letizia Tavagnacco ◽  
Ester Chiessi ◽  
Emanuela Zaccarelli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Chain ◽  
Linear Polymer ◽  
Dynamics Simulations ◽  
Linear Polymer Chain

By using extensive all-atom molecular dynamics simulations of an atactic linear polymer chain, we unveil the role of pressure in the coil-to-globule transition of poly(N-isopropylacrylamide) (PNIPAM).

Molecular Dynamics Simulations for Loading-Dependent Diffusion of CO2, SO2, CH4, and Their Binary Mixtures in ZIF-10: The Role of Hydrogen Bond

Langmuir ◽  
2017 ◽  
Vol 33 (42) ◽  
pp. 11543-11553 ◽  
Author(s):  
Li Li ◽  
Deshuai Yang ◽  
Trevor R. Fisher ◽  
Qi Qiao ◽  
Zhen Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Molecular Dynamics Simulations ◽  
Binary Mixtures ◽  
Dynamics Simulations

Kinetic Insights into the Role of the Solvent in the Polymorphism of 5-Fluorouracil from Molecular Dynamics Simulations

2006 ◽  
Vol 110 (7) ◽  
pp. 3323-3329 ◽  
Author(s):  
Said Hamad ◽  
Changman Moon ◽  
C. Richard A. Catlow ◽  
Ashley T. Hulme ◽  
Sarah L. Price
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations
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