화학공학소재연구정보센터
Journal of Chemical Physics, Vol.119, No.18, 9633-9639, 2003
Bonded hard-sphere theory and computer simulation of the equation of state of linear fused-hard-sphere fluids
The bonded hard-sphere (BHS) theory is extended to fluids consisting of rigid, linear, homonuclear molecules, each of them formed by n fused hard spheres. The theory shows excellent agreement with the Monte Carlo NpT simulation data which are also reported for reduced bond lengths l(*)=0.5 and n=2, 3, 4, 6, 8, and 10. The accuracy of the BHS prediction in comparison to simulation is similar to that of generalized Flory-dimer theory and superior to that of thermodynamic perturbation theory. (C) 2003 American Institute of Physics.