Free-energy derivatives and structure optimization within quasiharmonic lattice dynamics

1997 ◽  
Vol 56 (22) ◽  
pp. 14380-14390 ◽  
Author(s):  
M. B. Taylor ◽  
G. D. Barrera ◽  
N. L. Allan ◽  
T. H. K. Barron
Keyword(s):  
Free Energy ◽  
Lattice Dynamics ◽  
Structure Optimization ◽  
Energy Derivatives

scholarly journals Free energy of solid solutions and phase diagrams via quasiharmonic lattice dynamics

2001 ◽  
Vol 63 (9) ◽  
Author(s):  
N. L. Allan ◽  
G. D. Barrera ◽  
R. M. Fracchia ◽  
M. Yu. Lavrentiev ◽  
M. B. Taylor ◽  
...  
Keyword(s):  
Free Energy ◽  
Phase Diagrams ◽  
Solid Solutions ◽  
Lattice Dynamics

Walking on the free energy hypersurface of the 18‐crown‐6 ion system using free energy derivatives

1994 ◽  
Vol 101 (1) ◽  
pp. 627-633 ◽  
Author(s):  
Piotr Cieplak ◽  
David A. Pearlman ◽  
Peter A. Kollman
Keyword(s):  
Free Energy ◽  
Energy Derivatives ◽  
Energy Hypersurface

scholarly journals Thermodynamic properties of propane and methane hydrates doped with sodium hydroxide

2021 ◽  
Vol 2057 (1) ◽  
pp. 012075
Author(s):  
K V Gets ◽  
R K Zhdanov ◽  
Yu Yu Bozhko ◽  
V R Belosludov
Keyword(s):  
Free Energy ◽  
Thermal Expansion ◽  
Thermodynamic Properties ◽  
Sodium Hydroxide ◽  
Cell Volume ◽  
Thermal Expansion Coefficient ◽  
Density Of States ◽  
Lattice Dynamics ◽  
Helmholtz Free Energy ◽  
Wide Range

Abstract Pure and sodium hydroxide doped with single-component hydrates of methane and propane are studied using molecular and lattice dynamics methods. Vibration density of states and the dependence of Helmholtz free energy on temperature and cell volume are calculated. Dynamic stability of empty and filled by gas sI and sII structures doped with 1 or 2 NaOH molecule is shown in the wide range of temperature values. Comparison of free energy values allows calculating the thermal expansion coefficient and demonstrating the possibility of self-preservation effect in NaOH-doped methane and propane hydrates with ~1.8 and ~1.4 mol% of sodium hydroxide, respectively.

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