Next: Isotropic and nematic Up: Simulation techniques Previous: Equilibration
Next: Isotropic and nematic
Up: Simulation techniques
Previous: Equilibration
In order to locate first order transitions, accurate free energy
values are necessary. For our computation of the coexistence curves
between the different phases as
a function of 
, we calculate the free energy of the isotropic,
nematic, smectic and solid phases by means of thermodynamic
integration.
This method links the original system for which we want to know the
absolute free energy to a reference state of known free energy via a
reversible path. If the path is denoted by parameter 
we can
define 
as the free energy of the original system and
as the known free energy of the reference
system. Integration along the path yields
