In this work, the surface activity of block copolymer nonionic surfactants (RPE) has been determined, i.e., critical micelle concentration (CMC), surface excess concentration (Γ), surface area demand per molecule (A)...In this work, the surface activity of block copolymer nonionic surfactants (RPE) has been determined, i.e., critical micelle concentration (CMC), surface excess concentration (Γ), surface area demand per molecule (A), surface tension at CMC (γCMC). A linear decrease of ln[CMC] vs number of oxypropylene units in copolymer molecule was observed. The change in the work of cohesion per oxypropylene group when passing from molecular into micellar state, calculated from the Shinoda equation, was 0.43kT for the studied compounds.展开更多
The hydrophobic-hydrophilic segment geometries of 36 sodium alkyl benzenesulfonates were fully optimized and calculated by abinitio RHF/6-31G（d）, quantum chemical data such as the charge density, the energy of molec...The hydrophobic-hydrophilic segment geometries of 36 sodium alkyl benzenesulfonates were fully optimized and calculated by abinitio RHF/6-31G（d）, quantum chemical data such as the charge density, the energy of molecular orbital and the dipole moment were obtained. Based on two topological descriptors and one quantum chemical descriptor, a significant quantitative structure-property relationship （QSPR） model for the critical micelle concentration （Cmc） of sodium alkyl benzenesulfonate surfactants was obtained by using the multiple linear regression technique. The good correlation coefficient of Re （0. 980） and cross-validation correlation coefficient Rcv^2 （0. 974） indicate the excellent capability and stability of the regression equation developed. In addition, linear relationships between logarithm of Cmc and the dipole moment of surfaetant hydrophobic hydrophilic segments for each homologous series have also been established with high correlation coefficient.展开更多
基金Project (No. 2004C31058) supported by the Zhejiang ProvincialS&T Programme of China
文摘In this work, the surface activity of block copolymer nonionic surfactants (RPE) has been determined, i.e., critical micelle concentration (CMC), surface excess concentration (Γ), surface area demand per molecule (A), surface tension at CMC (γCMC). A linear decrease of ln[CMC] vs number of oxypropylene units in copolymer molecule was observed. The change in the work of cohesion per oxypropylene group when passing from molecular into micellar state, calculated from the Shinoda equation, was 0.43kT for the studied compounds.
文摘The hydrophobic-hydrophilic segment geometries of 36 sodium alkyl benzenesulfonates were fully optimized and calculated by abinitio RHF/6-31G（d）, quantum chemical data such as the charge density, the energy of molecular orbital and the dipole moment were obtained. Based on two topological descriptors and one quantum chemical descriptor, a significant quantitative structure-property relationship （QSPR） model for the critical micelle concentration （Cmc） of sodium alkyl benzenesulfonate surfactants was obtained by using the multiple linear regression technique. The good correlation coefficient of Re （0. 980） and cross-validation correlation coefficient Rcv^2 （0. 974） indicate the excellent capability and stability of the regression equation developed. In addition, linear relationships between logarithm of Cmc and the dipole moment of surfaetant hydrophobic hydrophilic segments for each homologous series have also been established with high correlation coefficient.
