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To investigate the impact of plasticizer functional groups on starch plasticization, three distinct plasticizers were selected in this study: ethylene glycol (EG), ethylenediamine (EDA), and ethylenebisformamide (EBF). Three models of the plasticizer/starch system were constructed using molecular dynamics (MD) simulations, and the analysis encompassed the computation of mean square displacement (MSD), radial distribution function (RDF), and hydrogen bonding energy for each system. Additionally, the proportions of simulation were used to prepare thermoplastic starch films, which were subsequently subjected to examinations such as DSC, XRD, FT-IR, SEM, and mechanical property testing. Comparative analysis of the simulation data from the three systems and the properties of the manufactured thermoplastic starch (TPS) established that the diverse functional groups of plasticizers significantly influenced starch plasticization. In different plasticizer functional group types, it was observed that hydroxyl groups in EG and amino groups in EDA predominantly form hydrogen bonds with hydroxyl groups in starch molecular chain. In contrast, amide groups in EBF can establish hydrogen bonds not only with hydroxyl groups of starch but also with ether bonds on the starch main chain, thereby resulting in more effective starch plasticization. [ABSTRACT FROM AUTHOR]

Silicon dioxide (SiO 2) has huge reserves and relatively high theoretical specific capacity (1965 mAh g−1) on the earth, so it is recognized by many researchers as one of the anode materials for the next generation lithium-ion battery (LIBs). However, compared with commercial graphite materials, silicon-based anode materials are severely limited in wide application because of their poor conductivity, low lithium-ion (Li+) diffusivity and huge volume effect, which lead to obvious capacity attenuation and poor rate performance. Herein, we developed a simple method to prepare silica nanotubes (SNTs) by sol-gel method with Cetrimonium Bromide-Disodium edetate dihydrate (CTAB-EDTA) template. SNTs were modified by 3-aminopropyltriethoxysilane (APTES) to form SNTs with amino groups (SNTs-NH 2). The SiO 2 tubes were coated with N−doped carbon layer by self-assembly of amino carboxyl groups of tartaric acid, melamine and SNTs-NH 2. The unique hollow tubular structure can maintain the stability of the structure and interface to a certain extent during the lithium/de-lithium process, thus improving the cycle stability of the electrode. In addition, N-doped carbon layer can not only improve the electron migration rate, but also contribute to the storage and transfer of Li+. Compared with the original SNTs, N−doped carbon-coated SNTs (NC@SNTs) has a reversible capacity of 972 mAh g−1 after 100 cycles at a current density of 0.1 A g−1, a cycle stability capacity of 634 mAh g−1 after 500 cycles at a current density of 1 A g−1. Therefore, the unique template and self-assembly process can prepare anode composites with excellent properties. It is of great significance to the large-scale production and commercial application of silicon−based anode LIBs in the future. [Display omitted] • A unique template, CTAB-EDTA, was used to prepare NC@SNTs composites by sol-gel and self-assembly methods. • The hollow structure of NC@SNTs composites can slow down the volume change during charge and discharge. • N doping can introduce more defects and reaction sites, and improve the wettability of the electrode. • The material exhibits a reversible capacity of 972 mAh g−1 after undergoing 100 cycles at a current density of 0.1 A g−1. [ABSTRACT FROM AUTHOR]