10 research outputs found
Thermodynamics of the rupture in a Morse lattice
The rupture of a Morse lattice is considered in the present
paper. The critical rupture force Fcr is found to
decrease with the number of particles N as Fcr ~ 1/. The partition function is obtained for two states of
the lattice – with all equal bond lengths and one broken bond.
In the first case an accurate expressions for thermodynamic
parameters are obtained, and thermodynamic expressions are
derived in the harmonic approximation in the latter case. The
analytical predictions are confirmed by extensive MD simulations.
Cis-trans isomerization is considered as an example. Volume
fractions of trans- and cis-isomers versus number of
monomer units N are found depending on the torsion stiffnesses