Adsorption potency of imprinted Starch/PVA polymers confined ionic liquid with molecular simulation framework

The present work evaluates sorption competency of ion imprinted starch/PVA assimilated with RTIL nanofibers and virtual molecular modelling to ascertain inter-polymer miscibility parameters and compatibility, via Materials Studio software, for effectual radioactive thorium ion exclusion. The experimental statistics suggested high sorption efficacy (87%) at ecologically optimum conditions, i.e. pH 7, 0.5 g adsorbent dose, and best compliance with Langmuir isotherm model (R-2 = 0.975), among 2 parameter and 3 parameter models, along with close resemblance to Pseudo second order kinetics (R-2 = 0.968) revealed monolayer sorption mode with chemisorption as rate restraining step. Surface topography and morphology assessed by SPIP image processing software, BET and FESEM techniques advocated superior sorption ability for imprinted nanofiber system. In addition, the interaction between Starch-PVA estimated Chi parameter and mixing energy (kcal/mol) to be 1.63 and 1.90, respectively, and revealed better compatibility for Starch-RTIL blend. (C) 2016 Published by Elsevier Ltd.