scholarly journals Molecular Dynamics Simulations of Energy Dissipation on Amorphous Solid Water: Testing the Validity of Equipartition

2021 ◽  
Author(s):  
Adrien Fredon ◽  
Gerrit C. Groenenboom ◽  
Herma M. Cuppen
Keyword(s):  
Molecular Dynamics ◽  
Energy Dissipation ◽  
Molecular Dynamics Simulations ◽  
Amorphous Solid ◽  
Amorphous Solid Water ◽  
Water Testing ◽  
Solid Water ◽  
Dynamics Simulations

Molecular dynamics simulations of energy dissipation and non-thermal diffusion on amorphous solid water

2018 ◽  
Vol 20 (8) ◽  
pp. 5569-5577 ◽  
Author(s):  
A. Fredon ◽  
H. M. Cuppen
Keyword(s):  
Molecular Dynamics ◽  
Energy Dissipation ◽  
Molecular Dynamics Simulations ◽  
Gas Phase ◽  
Thermal Diffusion ◽  
Amorphous Solid ◽  
Gas Phase Reactions ◽  
Amorphous Solid Water ◽  
Dynamics Simulations ◽  
Dust Grain

Molecules in space are synthesized via a large variety of gas-phase reactions, and reactions on dust-grain surfaces, where the surface acts as a catalyst.

scholarly journals Adsorption of H2 on amorphous solid water studied with molecular dynamics simulations

2020 ◽  
Vol 22 (14) ◽  
pp. 7552-7563 ◽  
Author(s):  
Germán Molpeceres ◽  
Johannes Kästner
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Amorphous Solid ◽  
Adsorption Dynamics ◽  
Amorphous Solid Water ◽  
Solid Water ◽  
Dynamics Simulations

We present a method based on ab initio molecular dynamics to study the adsorption dynamics of adsorbates on interstellar surfaces.

Anomalous energy dissipation in molecular-dynamics simulations of grains: The ‘‘detachment’’ effect

1994 ◽  
Vol 50 (5) ◽  
pp. 4113-4122 ◽  
Author(s):  
S. Luding ◽  
E. Clément ◽  
A. Blumen ◽  
J. Rajchenbach ◽  
J. Duran
Keyword(s):  
Molecular Dynamics ◽  
Energy Dissipation ◽  
Molecular Dynamics Simulations ◽  
Dynamics Simulations

scholarly journals Simulations of energy dissipation and non-thermal desorption on amorphous solid water

2019 ◽  
Vol 15 (S350) ◽  
pp. 81-85
Author(s):  
H. M. Cuppen ◽  
A. Fredon
Keyword(s):  
Energy Dissipation ◽  
Crucial Role ◽  
Vibrational Excitation ◽  
Surface Reactions ◽  
Chemical Species ◽  
Amorphous Solid ◽  
Dust Particles ◽  
Reaction Products ◽  
Amorphous Solid Water ◽  
Solid Water

AbstractDust particles covered by icy mantles play a crucial role in the formation of molecules in the Interstellar Medium (ISM). These icy mantles are mainly composed of water but many other chemical species are also contained in these ices. These compounds can diffuse and meet each other to react. It is through these surface reactions that new saturated species are formed. Photodissociation reactions are also thought to play a crucial role in the formation of radical species. Complex organic molecules are formed through an intricated network of photodissociation and surface reactions.Both type of reactions release energy. Surface reactions are typically exothermic by a few eV, whereas photodissociation reactions are triggered by the absorption of a UV photon, resulting in the formation of highly excited products. The excited reaction products can apply this energy for desorption or diffusion, making products more mobile than predicted when considering only thermal hopping. The energy could further lead to annealing or deformation of the ice structure.Here we would like to quantify the relative importance of these different energy dissipation routes. For this we performed thousands of Molecular Dynamics simulations for three different species (CO2, H2O and CH4) on top of a water ice surface. We consider different types of excitation such as translational, rotational, and/or vibrational excitation. The applied substrate is an amorphous solid water surface (ASW).

Energy dissipation in non-isothermal molecular dynamics simulations of confined liquids under shear

2011 ◽  
Vol 135 (13) ◽  
pp. 134708 ◽  
Author(s):  
Hassan Berro ◽  
Nicolas Fillot ◽  
Philippe Vergne ◽  
Takashi Tokumasu ◽  
Taku Ohara ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Energy Dissipation ◽  
Molecular Dynamics Simulations ◽  
Confined Liquids ◽  
Dynamics Simulations

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).

SPIN IN CARBON NANOTUBE-BASED OSCILLATORS

2006 ◽  
Vol 05 (01) ◽  
pp. 47-55 ◽  
Author(s):  
SHAOPING XIAO ◽  
RAY HAN ◽  
WENYI HOU
Keyword(s):  
Molecular Dynamics ◽  
Carbon Nanotube ◽  
Energy Dissipation ◽  
Angular Velocity ◽  
Molecular Dynamics Simulations ◽  
Room Temperature ◽  
Constant Frequency ◽  
Oscillator System ◽  
Rocking Motion ◽  
Dynamics Simulations

In this paper, molecular dynamics simulations are performed on a [10, 10]/[5, 5] carbon nanotube-based oscillator. In our work, we observed a spin phenomenon of the inner tube when it oscillated in an isolated oscillator system. If there exist a rocking motion when the inner tube started to oscillate, an axial torque would be observed, and it would drive the inner tube to spin. When the oscillation became stable, the torque almost vanished, and the spin was stabilized with a constant frequency of 21.78 GHz. Such a spin phenomenon was also observed when the oscillator system was at a room temperature of 300 K. However, both magnitude and direction of the spin angular velocity varied from time to time, even after the oscillation of the inner tube stopped due to the energy dissipation.

Sign in / Sign up

Export Citation Format

Share Document