scholarly journals Molecular dynamics simulations on aqueous two-phase systems - Single PEG-molecules in solution

2012 ◽  
Vol 5 (1) ◽  
Author(s):  
Stefan A Oelmeier ◽  
Florian Dismer ◽  
Jürgen Hubbuch
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Two Phase ◽  
Aqueous Two Phase Systems ◽  
Phase Systems ◽  
Dynamics Simulations

The shifted reflective boundary for the study of two-phase systems with molecular dynamics simulations

2008 ◽  
Vol 106 (1) ◽  
pp. 43-56
Author(s):  
Geert Van den Branden ◽  
Martine Baelmans ◽  
William D’haeseleer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Two Phase ◽  
Phase Systems ◽  
Dynamics Simulations

Calculation of Melting Curve of Aluminum under Pressure through Molecular Dynamics Simulations

2011 ◽  
Vol 421 ◽  
pp. 151-155
Author(s):  
Jin Xi Li ◽  
Zhi Qiang Han
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Curve ◽  
Melting Process ◽  
Phase Method ◽  
Experiment Data ◽  
Two Phase ◽  
Dynamics Simulations ◽  
Solid Liquid ◽  
Good Agreement

The melting curve is an important thermodynamic property in studies of solid-liquid phase transitions. It can be calculated via molecular dynamics simulations. We simulated the melting process of pure Al with three methods, the heat-until-it-melts (HUM) method, the two-phase method and the hysteresis method. The results calculated via HUM method is approximately 20% higher than experiment data while the results calculated via two-phase method and hysteresis method are in good agreement with experiment data.

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