The AuCu Phase Diagram at the Nano Scale: A Molecular Dynamics Approach

2021 ◽  
Author(s):  
Henor Ramsés Martínez-Muñoz ◽  
Sergio Mejía-Rosales
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Nano Scale

Correction: Molecular Dynamics Simulations of Nano-scale Icing Phenomena (Invited)

2020 ◽  
Author(s):  
Dong Meng ◽  
Amir Afshar ◽  
Randa Bassou ◽  
David S. Thompson ◽  
Jing Zong ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nano Scale ◽  
Dynamics Simulations

Estimation of the Chemical Potential and the Activity of NaCl in Molten DyCl3-NaCl by Molecular Dynamics Simulation

1998 ◽  
Vol 53 (8) ◽  
pp. 655-658
Author(s):  
Masanori Sakurai ◽  
Ryuzo Takagi ◽  
Ashok K. Adyaa ◽  
Marcelle Gaune-Escard
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulation ◽  
Molecular Dynamics Simulations ◽  
Chemical Potential ◽  
Dynamics Simulation ◽  
Dynamics Simulations ◽  
Positional Data ◽  
Liquidus Temperatures

Abstract Molecular dynamics simulations of molten DyCl3-NaCl were carried out at liquidus temperatures of the phase diagram. The chemical potential and the activity of NaCl was successfully estimated with the method proposed by Powles et al., which requires only positional data of the ions at the temperatures in question.

scholarly journals Molecular dynamics simulation of α-unsubstituted oligo-thiophenes: dependence of their high-temperature liquid-crystalline phase behaviour on molecular length

2019 ◽  
Vol 7 (32) ◽  
pp. 9984-9995 ◽  
Author(s):  
Flora D. Tsourtou ◽  
Stavros D. Peroukidis ◽  
Vlasis G. Mavrantzas
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
High Temperature ◽  
Molecular Dynamics Simulation ◽  
Liquid Crystalline ◽  
Md Simulations ◽  
Phase Behaviour ◽  
Dynamics Simulation ◽  
Molecular Length ◽  
Temperature Liquid

Phase diagram of α-nT oligomers with n = 5–8 from the MD simulations.

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