Electronic structures of three anchors of triphenylamine on a p-type nickel oxide(100) surface: density functional theory with periodic models.

In this paper, we investigate the electronic structures of triphenylamine molecules with three different anchoring groups (pyridinyl, carboxyl, and phenyl-1,2-diol) before and after attachment with a p-type semiconductor, nickel oxide (100), surface. To understand the charge transfer characteristics of these structures commonly used in dyes of the dye-sensitized solar cells (DSSC), we use periodic models to study their configurations with density functional theory (DFT). We find that carboxyl and phenyl-1,2-diol anchors adsorb more strongly compared to pyridinyl anchor on NiO(100).

Impact of Glass Composition on Hydrolytic Degradation of Polylactide/Bioactive Glass Composites.

Understanding the degradation of a composite material is crucial for tailoring its properties based on the foreseen application. In this study, poly-L,DL-lactide 70/30 (PLA70) was compounded with silicate or phosphate bioactive glass (Si-BaG and P-BaG, respectively). The composite processing was carried out without excessive thermal degradation of the polymer and resulted in porous composites with lower mechanical properties than PLA70.

Utilizing Furfural-Based Bifuran Diester as Monomer and Comonomer for High-Performance Bioplastics: Properties of Poly(butylene furanoate), Poly(butylene bifuranoate), and Their Copolyesters.

Two homopolyesters and a series of novel random copolyesters were synthesized from two bio-based diacid esters, dimethyl 2,5-furandicarboxylate, a well-known renewable monomer, and dimethyl 2,2'-bifuran-5,5'-dicarboxylate, a more uncommon diacid based on biochemical furfural. Compared to homopolyesters poly(butylene furanoate) (PBF) and poly(butylene bifuranoate) (PBBf), their random copolyesters differed dramatically in that their melting temperatures were either lowered significantly or they showed no crystallinity at all. However, the thermal stabilities of the homopolyesters and the copolyesters were comparable.

Electronic couplings and rates of excited state charge transfer processes at poly(thiophene-co-quinoxaline)-PCBM interfaces: two- versus multi-state treatments.

Electronic coupling between adjacent molecules is one of the key parameters determining the charge transfer (CT) rates in bulk heterojunction (BHJ) polymer solar cells (PSCs). We calculate theoretically electronic couplings for exciton dissociation (ED) and charge recombination (CR) processes at local poly(thiophene-co-quinoxaline) (TQ)-PC71BM interfaces. We use eigenstate-based coupling schemes, i.

UV-Blocking Synthetic Biopolymer from Biomass-Based Bifuran Diester and Ethylene Glycol.

A furan-based synthetic biopolymer composed of a bifuran monomer and ethylene glycol was synthesized through melt polycondensation, and the resulting polyester was found to have promising thermal and mechanical properties. The bifuran monomer, dimethyl 2,2'-bifuran-5,5'-dicarboxylate, was prepared using a palladium-catalyzed, phosphine ligand-free direct coupling protocol. A titanium-catalyzed polycondensation procedure was found effective at polymerizing the bifuran monomer with ethylene glycol.