scholarly journals Stochastic sampling of the isothermal-isobaric ensemble: Phase diagram of crystalline solids from molecular dynamics simulation

2018 ◽  
Vol 149 (6) ◽  
pp. 064114 ◽  
Author(s):  
Samuel Cajahuaringa ◽  
Alex Antonelli
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Crystalline Solids ◽  
Stochastic Sampling

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.

Calculation of liquidus curve in phase diagram LiCl-KCl by molecular dynamics simulation

2020 ◽  
Vol 93 (5) ◽  
pp. 504-508
Author(s):  
M. A. Kobelev ◽  
A. S. Tatarinov ◽  
D. O. Zakiryanov ◽  
N. K. Tkachev
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulation ◽  
Liquidus Curve ◽  
Dynamics Simulation

scholarly journals Melting scenarios of two-dimensional Hertzian spheres with a single triangular lattice

Soft Matter ◽  
2020 ◽  
Vol 16 (16) ◽  
pp. 3962-3972 ◽  
Author(s):  
E. N. Tsiok ◽  
E. A. Gaiduk ◽  
Yu. D. Fomin ◽  
V. N. Ryzhov
Keyword(s):  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Triangular Lattice ◽  
Dynamics Simulation ◽  
Two Dimensional

We present a molecular dynamics simulation study of the phase diagram and melting scenarios of two-dimensional Hertzian spheres with exponent 7/2.

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