Calculation of the chemical potential of chain molecules using the staged particle deletion scheme Academic Article uri icon

abstract

  • The staged particle deletion method for calculation of excess chemical potential was generalized rigorously for the case of chain molecules. Simulation results presented for tangent dimers and for ethane reveal that SPD is considerably more efficient than Widom insertion.

altmetric score

  • 5.08

author list (cited authors)

  • Boulougouris, G. C., Economou, I. G., & Theodorou, D. N.

citation count

  • 33

publication date

  • November 2001