Electrokinetic Potential, Thermal and Microscopic Investigation of Surfactant‐Polymer Templates on Precipitated Calcium Carbonate Morphology with Dynamic Simulation

Abstract

Morphology modification in the synthesized Precipitated Calcium Carbonate (PCC) is done using template made of surfactant: cetyltrimethylammonium bromide (CTAB) with different linear polymers: polyvinyl alcohol (PVA), polyvinyl acetate (PVAc), polyethylene glycol (PEG), and Pluronics® (tri‐block copolymers: PEO‐PPO‐PEO): F98 and F127. In this work, we report a systematic physico‐chemical characterization of such surfactant‐polymer templates. The idea of electrostatic interaction is conceived from electrokinetic/zeta potential (ζ) variation as a function of different polymers used in the surfactant‐polymer template. ζ value highlighted the plausible adsorbed potential at shear plane of PCC resulting in the varied structural changes which are evidently been supported by microscopic findings. Further, the thermal study provided quantitative and qualitative information of the decomposition due to mass loss. In addition, molecular simulations were performed to correlate the nano‐scale morphology changes occurring in PCC using Density Functional Theory (DFT)/B3LYP with basis set 3–21G method.

Structural evaluation of chitosan-modified precipitated calcium carbonate composite fillers for papermaking applications

“…Unmodified PCC exhibits single-step degradation profile when the temperature is increased from 40 to 900 °C. This is in agreement with the reported literature [53,54]. The degradation begins at T onset = 511 °C and the decomposition completes at temperature 683 °C since this temperature range accelerates the formation of CaO Fig.…”

Glucose-induced self-assembly and phase separation in hydrophilic triblock copolymers and the governing mechanism

“…Furthermore, some literature studies have indicated that favorable interactions are caused by lower DE values and higher E HOMO values. [75][76][77] Fig. S6 in the ESI † and Fig.…”

Self-Association in EO–BO–EO Triblock Copolymers as a Nanocarrier Template for Sustainable Release of Anticancer Drugs

“…Giving an account of the involved hydrophobic interactions at the molecular level in EO–BO–EO-based BCPs with the used anticancer drugs, a simulation study is put forth to probe this underlying interaction mechanism which may offer a better insight into the releasing behavior of drugs (quercetin and curcumin) from the micellar solution. , Figure exemplifies the difference between the energy allied with HOMOs and LUMOs, that is, the energy gap (Δ E ) to enlighten the favorable interaction of the respective anticancer drugs with EBEs. The reported literature studies have shown that the lower Δ E value and higher E HOMO value are responsible for favorable interactions. − Subsequently, the values of Δ E followed the order: EBE quercetin (∼0.2616 eV) < EBE curcumin (∼0.3042 eV), which depict more favorable interactions with the EO–BO–EO blocks in the former than the latter. Such behavior could be attributed to more polarizability.…”