Constant pressure molecular dynamics simulations for ellipsoidal, cylindrical and cuboidal nano-objects based on inertia tensor information.
We present an extension to a constant-pressure molecular dynamics method for ellipsoidal finite systems that allows one to deal with nano-objects of cylindrical and cuboidal shapes. The method is based on the inclusion of a pressure x volume term in the system Lagrangian, where the volume is defined as a function of the eigenvalues of the inertia tensor. We illustrate how such a method works for selected systems, including CdSe nanocrystals and nanorods, carbon nanotubes and NaCl nanocrystals over a range of pressures. We also assess its performance in comparison with the use of an auxiliary pressure transmitting medium.
Bealing
Clive
C
King's College London, Physics Department, Strand, London WC2R 2LS, UK.
Fugallo
Giorgia
G
Martonák
Roman
R
Molteni
Carla
C
D019187:Cadmium Compounds / Q000737:chemistry; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D049329:Nanostructures / Q000737:chemistry*; D037742:Nanotubes, Carbon / Q000737:chemistry; D011312:Pressure; D018036:Selenium Compounds / Q000737:chemistry; D012965:Sodium Chloride / Q000737:chemistry
D019187:Cadmium Compounds; D037742:Nanotubes, Carbon; D018036:Selenium Compounds; D012965:Sodium Chloride; C058667:cadmium selenide