Materials Literature
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The dicarboxylate group m-phenylenedipropionate (mpdp(2)(-)) has been used for the synthesis of four new Mn compounds of different nuclearities and oxidation states: [Mn(2)O(mpdp)(bpy)(2)(H(2)O)(MeCN)](ClO(4))(2) (3), [Mn(3)O(mpdp)(3)(py)(3)](ClO(4)) (4), [Mn(3)O(mpdp)(3)(py)(3)] (5), and [Mn(6)O(7)(mpdp)(3)(bpy)(3)](…
We report first-principles total-energy density-functional theory electronic structure calculations for the neutral and charge states of H intrinsic (Frenkel pair) and extrinsic (H vacancy or interstitial) point defects in ${\mathrm{KH}}_{2}{\mathrm{PO}}_{4}.$ The relaxed atomic structures, the formation energy, the i…
Various photocurable liquid biodegradable trimethylene carbonate (TMC)-based (co)oligomers were prepared by ring-opening (co)polymerization of TMC with or without L-lactide (LL) using low molecular weight poly(ethylene glycol) (PEG) (mol wt 200, 600, or 1000) or trimethylolpropane (TMP) as an initiator. Resultant (co)…
A series of niobia supported copper catalysts with varying copper loadings (1−15 wt %) were prepared by incipient wet impregnation method. The catalysts were characterized by X-ray diffraction (XRD), temperature-programmed reduction (TPR), UV−vis diffused reflectance spectra (UV-DRS), electron spin resonance (ESR), an…
Abstract The structural phase transformations of CdS and CdSe under high pressure are studied by using the local approximation to the density functional theory, and the one‐electron equations are solved by means of the full‐potential linear muffin‐tin‐orbital method FP‐LMTO. CdS and CdSe are found to have nearly simil…
Nitrogen adsorption on two types of single-walled carbon nanotube bundles at both subcritical and supercritical temperatures is studied using Gibbs ensemble Monte Carlo simulation to understand the role of the external surface in the type of isotherm. On an infinite periodic hexagonal bundle without an external surfac…
Abstract This study describes the morphology and nonisothermal crystallization kinetics of poly(ethylene terephthalate) (PET)/isotactic polypropylene (iPP) in situ micro‐fiber‐reinforced blends (MRB) obtained via slit‐extrusion, hot‐stretching quenching. For comparison purposes, neat PP and PET/PP common blends are al…
Using electronic absorption and fluorescence spectroscopic techniques, as well as quantum chemical calculations, we have studied the electronic spectra of thia-bridged stilbenophane (TSP) with close cofacial contact of two trans -stilbene ( t -SB) units. Compared to the t -SB monomer, the experimental consequences of…
Abstract Nanocomposite films were successfully prepared from cellulose and tourmaline nanocrystals with mean diameters of 70 nm in a 1.5 M NaOH/0.65 M thiourea aqueous solution by coagulation with 5 wt % CaCl 2 and then a 3 wt % HCl aqueous solution for 2 min. The structure and properties of the composite films were c…
Abstract A very important goal of researchers today is providing poly( L ‐lactide) (PLA)‐based polymers with controllable degradation profiles, various (soft or elastic) mechanical properties, reactivity for chemical modification, and other functionalities while keeping the favorable characteristics of PLA. This artic…
Abstract In a previous paper, a theoretical model was derived to describe the growth per cycle in atomic layer deposition (ALD) as a function of the chemistry of the growth when compounds are used as reactants. This paper presents examples of how the model can be applied to investigate the mechanisms of real ALD proce…
Abstract For the modification of medically useful biomaterials from bacterially synthesized cellulose, fleeces of Acetobacter xylinum have been produced in the presence of 0.5, 1.0, and 2.0% (m/v) carboxymethylcellulose (CMC), methylcellulose (MC), and poly(vinyl alcohol) (PVA), respectively, in the Hestrin‐Schramm cu…
A promising route to the fabrication of biomimetic coatings for artificial implants is the deposition of organic/inorganic composite materials consisting of polyelectrolyte multilayers alternating with layers of “in situ” grown calcium phosphate crystals. To facilitate understanding of the underlying mechanisms, in th…
We systematically investigate lensing of electromagnetic waves by a negative refractive-index material slab constructed from a two-dimensional photonic crystal with properly designed equifrequency-surface configuration [Luo et al., Phys. Rev. B 65, 201104 (2002)]. We find that a point source placed in the vicinity of…
One-dimensional dielectric (N.H.N)( infinity ) hydrogen-bonding chains of monoprotonated 1,4-diazabicyclo[2.2.2]octane (HDABCO(+)) were introduced into an electrically conducting 7,7,8,8-tetracyano-p-quinodimethane (TCNQ) salt as the countercation structure. Room-temperature electrical conductivity was approximately 1…
We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of electron localization on basis set, density functional and spin polarization usi…
Single-walled carbon nanotubes (SWNTs) have many interesting properties; they may be metallic or semiconducting depending on their diameter and helicity of the graphene sheet. Hydrostatic or quasi-hydrostatic high pressures can probe many electronic features. Resistance - temperature measurements in SWNTs from normal…
A recent theory for stress transmission in isostatic granular and cellular systems predicts a constitutive equation that couples the stress field to the local microstructure. The theory could not be applied to macroscopic systems because the constitutive equation becomes trivial upon straightforward coarse-graining. T…
Spectra of parametric X-ray radiation (PXR) are considered in the range of anomalous dispersion for one of the atoms in a crystal elementary cell. The PXR spectra are calculated both for the ultra-relativistic and non-relativistic electrons for the specific conditions corresponding to the organic compounds . It is sho…
We present a comparison between accurate \textit{ab initio} calculations and a high-quality experimental data set (1986-2002) of electric-field gradients and magnetic hyperfine fields of Cd at different sites on Ni, Cu, Pd and Ag surfaces. Experiments found a systematic rule to assign surface sites on (100) and (111)…