Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constant Chemical Potential

2019 ◽  
Vol 15 (12) ◽  
pp. 6923-6930 ◽  
Author(s):  
Tarak Karmakar ◽  
Pablo M. Piaggi ◽  
Michele Parrinello
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chemical Potential ◽  
Crystal Nucleation ◽  
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.

Nucleation of pseudo hard-spheres and dumbbells at moderate metastability: appearance of A15 Frank–Kasper phase at intermediate elongations

2019 ◽  
Vol 21 (4) ◽  
pp. 1656-1670 ◽  
Author(s):  
Itziar Zubieta ◽  
Miguel Vázquez del Saz ◽  
Pablo Llombart ◽  
Carlos Vega ◽  
Eva G. Noya
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Hard Spheres ◽  
Crystal Nucleation ◽  
Brute Force ◽  
Dynamics Simulations

Crystal nucleation of repulsive hard-dumbbells from the sphere to the two tangent spheres limit is investigated at moderately high metastability by brute-force molecular dynamics simulations.

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