Theoretical investigation of the solid–liquid phase transition in protonated water clusters

2017 ◽  
Vol 19 (40) ◽  
pp. 27288-27298 ◽  
Author(s):  
Kseniia Korchagina ◽  
Aude Simon ◽  
Mathias Rapacioli ◽  
Fernand Spiegelman ◽  
Jean-Marc L’Hermite ◽  
...  
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Theoretical Investigation ◽  
Water Clusters ◽  
Liquid Phase Transition ◽  
Dynamics Simulations ◽  
Solid Liquid

Molecular dynamics simulations provide an atomistic scale description of the phase transition in protonated water clusters (H2O)nH+(n= 20–23) and an interpretation to recent nano-calorimetric experiments.

COMPARISON BETWEEN MOLECULAR DYNAMICS AND MONTE CARLO DESCRIPTIONS OF SOLID–LIQUID PHASE-TRANSITION OF LENNARD–JONES FLUIDS

2010 ◽  
Vol 21 (03) ◽  
pp. 349-363 ◽  
Author(s):  
A. S. MARTINS ◽  
C. X. S. SEIXAS ◽  
L. B. dos SANTOS ◽  
P. R. RIOS
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Monte Carlo ◽  
Liquid Phase ◽  
Structural Evolution ◽  
Liquid Phase Transition ◽  
Monte Carlo Techniques ◽  
Lennard Jones ◽  
Liquid Transition ◽  
Solid Liquid

Molecular dynamics and Monte Carlo techniques are employed for the study of Lennard–Jones fluids near the solid–liquid transition region. Systematic comparisons between the predictions of both techniques are discussed, with particular emphasis on the structural evolution and location of the transition (melting) temperature Tm.

Sign in / Sign up

Export Citation Format

Share Document