title: Molecular surface area based predictive models for the adsorption and diffusion of disperse dyes in polylactic acid matrix.
abstract: 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: ΔH° vs. dye size and ΔS° vs. ΔH°. 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.
authors.affiliation: Key Laboratory of Science & Technology of Eco-Textiles, Ministry of Education, Donghua University, Shanghai 201620, China; College of Chemistry, Chemical Engineering and Biotechnology, Donghua University, Shanghai 201620, China. Electronic address: xusuxin2008@163.com.
authors.forename: Suxin
authors.initials: S
authors.lastname: Xu
authors.affiliation: Key Laboratory of Science & Technology of Eco-Textiles, Ministry of Education, Donghua University, Shanghai 201620, China; College of Chemistry, Chemical Engineering and Biotechnology, Donghua University, Shanghai 201620, China. Electronic address: jiangang.chen@gmail.com.
authors.forename: Jiangang
authors.initials: J
authors.lastname: Chen
authors.affiliation: Key Laboratory of Science & Technology of Eco-Textiles, Ministry of Education, Donghua University, Shanghai 201620, China; College of Chemistry, Chemical Engineering and Biotechnology, Donghua University, Shanghai 201620, China. Electronic address: bwang@dhu.edu.cn.
authors.forename: Bijia
authors.initials: B
authors.lastname: Wang
authors.affiliation: Department of Textiles, Merchandising & Fashion Design, University of Nebraska-Lincoln, Lincoln, NE 68583-0802, United States; Department of Biological Systems Engineering and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, NE 68583-0802, United States. Electronic address: yyang2@unl.edu.
authors.forename: Yiqi
authors.initials: Y
authors.lastname: Yang
mesh_terms: D000327:Adsorption; D004396:Coloring Agents / Q000737:chemistry*; D004058:Diffusion; D019344:Lactic Acid / Q000737:chemistry*; D008958:Models, Molecular; D011091:Polyesters; D011108:Polymers / Q000737:chemistry*; D012995:Solubility; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D004396:Coloring Agents; D011091:Polyesters; D011108:Polymers; D019344:Lactic Acid; C033616:poly(lactide)
keywords: Compensation effect; Kinetics; Polylactic acid; Predictive model; Quantitative structure–property relationship; Thermodynamics