Microcanonical calculations of excess thermodynamic properties of dense binary systems

Details Microcanonical calculations of excess thermodynamic properties of dense binary systems Microcanonical calculations of excess thermodynamic properties of dense binary systems

2004-06-03

arxiv.org/abs/astro-ph/0406082v1

Phys.Rev.E70:026403,2004

Astronomy and Astrophysics

Astrophysics

21 pages including 3 figures; accepted for publication in Phys. Rev. E

Scientific paper

10.1103/PhysRevE.70.026403

We derive a new formulation to calculate the excess chemical potential of a fraction of $N_1$ particles interacting with $N_2$ particles of a different species. The excess chemical potential is calculated numerically from first principles by coupling molecular dynamics and Thomas-Fermi density functional theory to take into account the contribution arising from the quantum electrons on the forces acting on the ions. The choice of this simple functional is motivated by the fact that the present paper is devoted to the derivation and the validation of the method but more complicated functionals can and will be implemented in the future. This new method is applied in the microcanonical ensemble, the most natural ensemble for molecular dynamics simulations. This avoids the introduction of a thermostat in the simulation, and thus uncontroled modifications of the trajectories calculated from the forces between particles. The calculations are conducted for three values of the input thermodynamic quantities, energy and density, and for different total numbers of particles in order to examine the uncertainties due to finite size effects. This method and these calculations lie the basic foundation to study the thermodynamic stability of dense mixtures, without any {\it a priori} assumption on the degree of ionization of the different species.

Affiliated with

Also associated with

No associations

Rating

Microcanonical calculations of excess thermodynamic properties of dense binary systems does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Microcanonical calculations of excess thermodynamic properties of dense binary systems, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Microcanonical calculations of excess thermodynamic properties of dense binary systems will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-617780