Year: 2002
Type: article
Abstract: We present a new method for constant-pressure molecular dynamics simulation which is parameter free. This method is especially appropriate for finite systems in which a periodic boundary condition does not apply. Simulations on carbon nanotubes and Ni nanoparticles clearly demonstrate the validity of the method, from which we can also easily obtain the equations of states for a finite system under external pressure.
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1986802223