Molecular surface area based predictive models for the adsorption and diffusion of disperse dyes in polylactic acid matrix

Suxin Xu, Jiangang Chen, Bijia Wang, Yiqi Yang

Research output: Contribution to journalArticlepeer-review

6 Scopus citations


Two predictive models were presented for the adsorption affinities and diffusion coefficients of disperse dyes in polylactic acid matrix. Quantitative structure-sorption behavior relationship would not only provide insights into sorption process, but also enable rational engineering for desired properties. The thermodynamic and kinetic parameters for three disperse dyes were measured. The predictive model for adsorption affinity was based on two linear relationships derived by interpreting the experimental measurements with molecular structural parameters and compensation effect: δ H° vs. dye size and δ S° vs δ H° Similarly, the predictive model for diffusion coefficient was based on two derived linear relationships: activation energy of diffusion vs. dye size and logarithm of pre-exponential factor vs. activation energy of diffusion. The only required parameters for both models are temperature and solvent accessible surface area of the dye molecule. These two predictive models were validated by testing the adsorption and diffusion properties of new disperse dyes. The models offer fairly good predictive ability. The linkage between structural parameter of disperse dyes and sorption behaviors might be generalized and extended to other similar polymer-penetrant systems.

Original languageEnglish (US)
Pages (from-to)22-31
Number of pages10
JournalJournal of Colloid and Interface Science
StatePublished - Nov 5 2015


  • Compensation effect
  • Kinetics
  • Polylactic acid
  • Predictive model
  • Quantitative structure-property relationship
  • Thermodynamics

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Biomaterials
  • Surfaces, Coatings and Films
  • Colloid and Surface Chemistry


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