Point Mass or Little Billiard Ball? Molecular Dynamics Simulations Enhance Students’ Mental Models on the Ideal Gas Law in Tertiary Chemistry Studies

CHEMKON ◽  
2019 ◽  
Vol 26 (5) ◽  
pp. 179-187
Author(s):  
Stefanie Schwedler ◽  
Michael Lyczek
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Mental Models ◽  
Ideal Gas ◽  
Point Mass ◽  
Billiard Ball ◽  
Ideal Gas Law ◽  
Dynamics Simulations ◽  
The Ideal

scholarly journals Development of Barostats for Finite Systems Born-Oppenheimer Molecular Dynamics Simulations

2017 ◽  
Vol 56 (3) ◽  
Author(s):  
Gabriel Ulises Gamboa ◽  
Patrizia Calaminici ◽  
Andreas M. Köster
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Equations Of Motion ◽  
Computational Cost ◽  
Density Functional Theory Calculations ◽  
Ideal Gas ◽  
First Principle ◽  
Finite Systems ◽  
Dynamics Simulations

A new method for pressure control in first-principle molecular dynamics simulations for finite systems is presented. The extended Lagrangian methodology is applied to generate the equations of motion and the system’s volume is obtained by a purely geometrical procedure, which is inexpensive in terms of computational cost. The implementation of all discussed algorithms was carried out in the program deMon2k where a robust machinery for auxiliary density functional theory calculations exists. The here described methodology extend our effort on property calculations beyond the polyatomic ideal gas approximation on the basis of first-principle electronic structure calculations.

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