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Development of an empirical force field CRACK for n-alkanes that allows for classical molecular dynamics simulations investigating the pyrolysis reactions.

Kailiang YinQing XiaDuanjun XuYajing YeChenglung Chen
Published in: Comput. Chem. Eng. (2006)
Keyphrases
  • force field
  • active contours
  • active contour model
  • deformable models
  • molecular dynamics simulations