Materials Literature
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In this paper, we performed a multiscale study on the hydrogen storage capacity of Li-doped phthalocyanine covalent organic frameworks (Li-doped Pc-PBBA COF). We combine the first-principles studies of hydrogen adsorption and migration energies with the kinetic Monte Carlo simulations of hydrogen adsorption, diffusion…
In this paper, integrated temperature sensors based on active nanocomposite planar waveguides are presented. The nanocomposites consist of cadmium selenide (CdSe) and cadmium telluride (CdTe) quantum dots (QDs) embedded in a polymethylmethacrylate (PMMA) matrix. When the samples are heated in a temperature range from…
A new and simple kind of heterostructure nanoelectronics, which are free of metal electrodes, is constructed by a boron nitride nanoribbon (BNNR) seamlessly connected between two pieces of graphene nanoribbons (GNRs). The electron transport properties of devices based on such GNR-BNNR-GNR heterostructures are systemat…
POM and luminescence: The first charge transfer intercluster crystal has been synthesized by using [Ag62S13(StBu)32]4+ as the cation and Mo6O192− as the anion. Its luminescence behavior is controlled by the electron accepting ability of the polyoxometalate (POM). The emission quenched by the charge transfer could be t…
Bent-shaped rigid-core molecules with flexible chiral dendrons grafted to the outer side of the bend were synthesized and characterized by circular dichroism, differential scanning calorimetry, X-ray scatterings, and transmission electron microscopy in solution and the solid state. The bent aromatic rods based on hept…
A multiscale model is developed to investigate the heat/mass transport and dendrite growth in laser spot conduction welding. A macroscale transient model of heat transport and fluid flow is built to study the evolution of temperature and velocity field of the molten pool. The molten pool shape is calculated and matche…
The linear optical (LO) and nonlinear optical (NLO) properties of a series of isocyanurates functionalized by donor arms at the periphery are reported herein. These octupolar derivatives were obtained in a straightforward way from commercial isocyanate derivatives and were fully characterized. Although several of thes…
We report our findings on the macromolecule-to-amphiphile conversion process of a polyoxometalate-polymer hybrid and the assembled hybrid vesicles formed by aggregation of the hybrid amphiphile. The polyoxometalate-polymer hybrid is composed of a polyoxometalate (POM) cluster, which is covered by five tetrabutylammoni…
An artificial neural network was employed to predict the cellular uptake of 109 magnetofluorescent nanoparticles (NPs) in pancreatic cancer cells on the basis of quantitative structure activity relationship method. Six descriptors chosen by combining self-organizing map and stepwise multiple linear regression (MLR) te…
We study the phase equilibrium and nucleation behavior of polymers in poor solvent by accounting for the large, localized fluctuations in the form of single-chain globules and multichain clusters. The density profile and free energy of the single-chain globule and multichain clusters are obtained by self-consistent-fi…
In this study, Ca–Al–NO3 layered double hydroxide (LDH) nanoparticles of varying sizes were synthesised by a process involving co-precipitation under hydrothermal condition. This method produces stable homogeneous LDH suspensions under variable hydrothermal treatment conditions with particle size in the range of 7·5–2…
Salts that contain radical cations of benzidine (BZ), 3,3',5,5'-tetramethylbenzidine (TMB), 2,2',6,6'-tetraisopropylbenzidine (TPB), and 4,4'-terphenyldiamine (DATP) have been isolated with weakly coordinating anions [Al(OR(F))(4)](-) (OR(F) = OC(CF(3))(3)) or SbF(6)(-). They were prepared by reaction of the respectiv…
Phonon self-energy corrections have mostly been studied theoretically and experimentally for phonon modes with zone-center (q=0) wave vectors. Here, gate-modulated Raman scattering is used to study phonons of a single layer of graphene originating from a double-resonant Raman process with q≠0. The observed phonon reno…
ABSTRACT Poly(lactic acid) (PLA) was melt blended with low density polyethylene (LDPE) with the aim of replacing commodity polymers in future applications. Because cost of PLA is quite high, it is not economically feasible to use it alone for day to day use as a packaging material without blending. In this work, PLA w…
Gadolinium-based nanoparticles are novel objects with interesting physical properties, allowing their use for diagnostic and therapeutic applications. Gadolinium-based nanoparticles were imaged following intravenous injection in healthy rats and rats grafted with 9L gliosarcoma tumors using magnetic resonance imaging…
We consider the influence of sequence polydispersity upon the phase behavior and interfacial characteristics of gradient copolymers. By adapting the algorithmic procedure proposed for random copolymers, we design sequences of varying blockiness and compositional polydispersities for specified composition profiles of t…
Surface-enhanced Raman scattering (SERS) spectroscopy has been applied to detect the interaction of the FtsZ protein from Escherichia coli, an essential component of the bacterial division machinery, with either a soluble variant of the ZipA protein (that provides membrane tethering to FtsZ) or the bacterial membrane…
The epitaxy forced crystallization behavior of thin film olefin block copolymer (OBC) samples was investigated in the presence of benzoic acid (BA). The investigated OBC samples show apparent phase separation in the melt. However, their dissimilar comonomer difference between hard and soft segments (ΔC8) and block len…
The dependence of phase structure of PLLA/PPC blends on the blend ratio, the heat-treatment temperature and time was investigated by optical microscopy. It is found that, at lower PPC content, e.g., less than 30%, the PLLA crystalline spherulites fill the whole space with the PPC dispersed in the amorphous region of P…
Abstract Poly(dimethylsiloxane) (PDMS)-based microfluidic systems have been gaining popularity in various applications, particularly for biological analyses because of their non-toxicity, easy fabrication, practical scalability, optical transparency, and low cost. However, because of the inherent hydrophobicity of PDM…