Molecular dynamics simulations of temperature- and pressure-induced solid–solid phase transitions in crystalline para-terphenyl

2008 ◽  
Vol 34 (10-15) ◽  
pp. 1159-1166 ◽  
Author(s):  
Bohdan Schatschneider ◽  
Eric L. Chronister
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Molecular Dynamics Simulations ◽  
Solid Phase ◽  
Temperature And Pressure ◽  
Dynamics Simulations

Molecular-Dynamics Simulations of Recrystallization Processes in Silicon: Nucleation and Crystal Growth in the Solid-Phase and Melt

2019 ◽  
Vol 3 (8) ◽  
pp. 207-213
Author(s):  
Teruaki Motooka ◽  
Shinji Munetoh ◽  
Ryuzo Kishikawa ◽  
Takahide Kuranaga ◽  
Tomohiko Ogata ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Crystal Growth ◽  
Molecular Dynamics Simulations ◽  
Solid Phase ◽  
Dynamics Simulations

scholarly journals A NOVEL DESIGN OF PERISTALTIC CARBON NANO PUMP AND AN ANALYSIS OF HELIUM FLOW

2021 ◽  
Vol 55 (6) ◽  
Author(s):  
M. Gokhan Günay ◽  
Ubade Kemerli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Pump Design ◽  
Helium Atoms ◽  
Multi Walled Carbon Nanotubes ◽  
Temperature And Pressure ◽  
Dynamics Simulations ◽  
Walled Carbon Nanotubes ◽  
Novel Design ◽  
Main Carbon

A novel nano-scale pump that can transport atoms or small molecules with a peristaltic motion is designed. It is proven by molecular-dynamics simulations that the introduced nano-pump design works properly. The designed nano-pump consists of one main carbon nanotube named the flow tube and two rotors where multi-walled carbon nanotubes are attached. The pumping of helium atoms by the designed peristaltic carbon nano-pump is investigated by molecular-dynamics simulations. For varying rotor speeds and blade counts, time-averaged velocity, temperature, and pressure results of pumped helium atoms are calculated, and relationships between them are modeled as polynomial surfaces. The results showed that rotor frequency increases the velocity of helium linearly and the temperature and pressure of helium non-linearly. Furthermore, the blade count of the proposed mechanism does not substantially affect the velocity as per the previous studies in the literature.

Accurate and efficient integration for molecular dynamics simulations at constant temperature and pressure

2013 ◽  
Vol 139 (16) ◽  
pp. 164106 ◽  
Author(s):  
Ross A. Lippert ◽  
Cristian Predescu ◽  
Douglas J. Ierardi ◽  
Kenneth M. Mackenzie ◽  
Michael P. Eastwood ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Constant Temperature ◽  
Efficient Integration ◽  
Temperature And Pressure ◽  
Dynamics Simulations

scholarly journals Thermodynamics at the nanoscale: phase diagrams of nickel–carbon nanoclusters and equilibrium constants for phase transitions

Nanoscale ◽  
2014 ◽  
Vol 6 (20) ◽  
pp. 11981-11987 ◽  
Author(s):  
Yannick Engelmann ◽  
Annemie Bogaerts ◽  
Erik C. Neyts
Keyword(s):  
Molecular Dynamics ◽  
Phase Transitions ◽  
Molecular Dynamics Simulations ◽  
Phase Diagrams ◽  
Equilibrium Constants ◽  
Melting Behavior ◽  
Reactive Molecular Dynamics ◽  
Carbon Nanoclusters ◽  
Dynamics Simulations

Using reactive molecular dynamics simulations, the melting behavior of nickel–carbon nanoclusters is examined.

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