The photovoltaic characteristics of an amorphous polymer containing EDOT and fluorene units were investigated. In particular, the effects of the terminal structure, residual amount of Pd, and molecular weight were systematically investigated. Direct arylation polycondensation of EDOT followed by an established purification method readily afforded polymers with different terminal structures, Pd ...

The application of graphene as a nanosensor in measuring strain through its band structure around the Fermi level is investigated in this paper. The mechanical properties of graphene as well as its electronic structure are determined by using the density functional theory calculations within the framework of generalized gradient approximation. In the case of electronic properties, the simulatio...

We describe single-chain polymer nanoparticles (SCNPs) possessing intramolecular dynamic covalent crosslinks that can transform into polymer films through a molecular recognition-mediated crosslinking process. The SCNPs utilise molecular recognition with surface-immobilised proteins to concentrate upon a substrate, bringing the SCNPs into close spatial proximity with one another and allowing th...

We have proposed composite films composed of a molecular-aligned polymer and liquid crystal (LC) for substrate-free liquid crystal displays with high-contrast images. We successfully controlled the molecular alignment of the LC and formed molecular-aligned LC droplets in the polymer by controlling the fluidity of the LC/monomer mixture and the curing rate of the monomer. key words: substrate-fr...

The molecular packing in a polymer: fullerene bimolecular crystal is determined using X-ray diffraction (XRD), molecular mechanics (MM) and molecular dynamics (MD) simulations, 2D solid-state NMR spectroscopy, and IR absorption spectroscopy. The conformation of the electron-donating polymer is significantly disrupted by the incorporation of the electron-accepting fullerene molecules, which intr...

Molecular dynamics simulations have been performed on PEO-based polymer nanocomposites and nanocomposite polymer electrolytes. MD simulations revealed that the PEO density is significantly perturbed by TiO2 surfaces, PEO and ion dynamics in the vicinity of nanoparticles was found to be intimately related to the structure of the solid nanoparticle surfaces, polymer-surface interactions and the n...

a graphene oxide-terpyridine conjugate (gotc) based colorimetric and fluorescent nano-chemosensor was synthesized. it showed high selectivity and sensitivity for fe2+ and fe3+ ions in neutral aqueous solution over other metal ions such as li+, na+, ba2+, ca2+, al3+, cd2+, co2+, cu2+, hg2+, mn2+, ni2+, pb2+, zn2+, cr3+ and ag+. in absorption spectra, upon addition of fe2+ or fe3+, the sensor dis...

The microscopic interfacial structures for a series of metal-organic framework/polymer composites consisting of the Zr-based UiO-66 coupled with different polymers are systematically explored by applying a computational methodology that integrates density functional theory calculations and force field-based molecular dynamics simulations. These predictions are correlated with experimental findi...

We present the results of combined experimental and theoretical (molecular dynamics simulations and integral equation theory) studies of the structure and effective interactions of suspensions of polymer grafted nanoparticles (PGNPs) in the presence of linear polymers. Due to the absence of systematic experimental and theoretical studies of PGNPs, it is widely believed that the structure and ef...