Materials Literature
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MD simulations based on an empirical potential energy surface were used to study the nucleation of bamboo-like carbon nanotubes (BCNTs). The simulations reveal that inner walls of the bamboo structure start to nucleate at the junction between the outer nanotube wall and the catalyst particle. In agreement with experim…
The incidence of cementation processes on the acoustical properties of sands is studied via molecular dynamics simulation techniques. In our simulations, we consider samples with different degrees of compaction and cementing materials with distinct elastic properties. The microstructure of cemented sands is taken into…
The problem of the physicochemical synthesis of diamond spans more than 200 years, involving many giants of science. Many technologies have been discovered, realized and used to resolve this diamond problem. Here the origin, definition and cause of the diamond problem are presented. The Resolution of the diamond probl…
MD simulations reveal that many aspects of SWNT nucleation and growth from solid and liquid metal particles are similar. In both cases graphitic islands lift off the cluster surface to form caps that grow into SWNTs. However, in contrast to liquid particles, where C atoms primarily diffuse into the bulk of the cluster…
Recently the synthesis of water-soluble and fluorescent perylene diimides has been reported (Müllen, K.; et al. Angew. Chem., Int. Ed. 2004, 43, 1528; Chem.-Eur. J. 2004, 10, 5297). We have characterized the photophysics of two of these compounds (anionic n-PDI, CAS Reg. No. 694438-88-5. and cationic p-PDI, CAS Reg. N…
The poly(vinylidene fluoride) (PVF 2 )−ethyl acetoacetate (EAA) system produces polymer−solvent compounds. The temperature−concentration phase diagram and the Tamman's diagram indicate that the polymer−solvent complexes are of two different types which are stable in different temperature regions; one is a congruently…
The prominent problem in archetypal germanate glasses is the germanate anomaly where the density exhibits maxima at 15-20 mol % of the alkali oxide content. Here we report (17)O two-dimensional NMR spectra for GeO(2) and Na-germanate glasses where the presence of both bridging oxygen linking ([4])Ge and highly coordin…
We used a hybrid quantum-mechanics/molecular-mechanics (QM/MM) approach to simulate the adsorption of Au(n)() (n = 1-5), AuPd, and Au(2)Pd(2) clusters inside the TS-1 and S-1 pores. We studied nondefect and metal-vacancy defect sites in TS-1 and S-1 for a total of four different environments around the T6 crystallogra…
A two-sourced evaporation technique was used for deposition of cadmium telluride thin films onto scratch-free transparent glass substrates, using Cd and Te as two different evaporants. Nine samples were deposited at three Te evaporation rates, that is, 6.5, 4.5, and 2.5 nm/s as a function of three substrate temperatur…
Several new reduced-scale structures have been proposed to improve thermoelectric properties of materials. In particular, superlattice thin films and wires should decrease the thermal conductivity, due to increased phonon boundary scattering, while increasing the local electron density of states for improved thermopow…
Copper-based catalysts have been evaluated for the combined partial oxidation and steam reforming of dimethyl ether (DME) in a reformer designed to produce hydrogen for a full-scale heavy-duty truck auxiliary power unit. The experiments were conducted using gas mixtures similar to realistic operating conditions. A Pd-…
Photoinduced reduction of thymine glycol in oligodeoxynucleotides was investigated using either a reduced form of flavin adenine dinucleotide (FADH(-)) as an intermolecular electron donor or covalently linked phenothiazine (PTZ) as an intramolecular electron donor. Intermolecular electron donation from photoexcited fl…
Tetranuclear copper(II) complexes containing alpha-D-glucose-1-phosphate (alpha-D-Glc-1P), [Cu4(mu-OH){mu-(alpha-D-Glc-1P)}2(bpy)4(H2O)2]X3 [X = NO3 (1a), Cl (1b), Br (1c)], and [Cu4(mu-OH){mu-(alpha-D-Glc-1P)}2(phen)4(H2O)2](NO3)3 (2) were prepared by reacting the copper(II) salt with Na2[alpha-D-Glc-1P] in the prese…
The three novel clusters [Mn6O4(OMe)2(OAc)4(Mesalim)4] (3), [Mn8O2(OH)2(OMe)12(OAc)2(Mesalim)4] (4), and [Fe10O4(OMe)14Cl2(Mesalim)6] (5) have been synthesized from a simple bidentate ligand HMesalim (HMesalim = methyl salicylimidate). Starting from the mononuclear complex [Mn(Mesalim)2(OAc)(MeOH)].MeOH (1), either th…
In this work, two selectively deuterium-labeled isotopomers of the (S)-2-methylbutyl- [4'-(4' '-heptyloxyphenyl)-benzoyl-4-oxy-(S)-2-((S)-2')-benzoyl)-propionyl)]-propionate (ZLL 7/), one labeled on the phenyl ring (ZLL 7/-phe-D2) and the other one on the biphenyl fragment (ZLL 7/-biphe-D2), have been investigated by…
Direct anodic oxidation of 1,2-methylenedioxybenzene (MDOB), one of the analogues of 3,4-alkylenedioxythiophene and 3,4-alkylenedioxypyrrole, led to the formation of a novel polyacetylene derivative poly(1,2-methylenedioxybenzene) (PMDOB) on a platinum sheet in acetonitrile with good fluorescence properties of emissio…
The grain boundary morphology of a lamella-forming poly(styrene- b -isoprene) (SI) diblock copolymer was investigated by transmission electron microtomography. The twist grain boundary, at which two lamellar nanodomains orthogonally intersect, was successfully observed in three dimensions (3D). A two-dimensional perio…
Silica−titania-based organic−inorganic hybrid materials (OIHMs) containing covalently bonded organic chromophores with photosensitization ability were developed. The presence of the Ti−O−Si linkage in these OIHMs was established by infrared spectroscopy. Photocurrent and photovoltage were generated upon irradiation of…
We report here the synthesis and characterization of stepladder and ladder poly( p -phenylene- alt -anthrylene)s ( SLPPPA and LPPPA respectively) containing 9,10-anthrylene building groups within the main chain. The polyketone ladder polymer precursors are prepared by palladium-catalyzed Suzuki-type cross-coupling. Th…
The hydrogen sorption behavior of novel Pd-doped sepiolite-derived carbon nanofibers (SDCNs) was investigated. Two chemical doping methods of ethanol/toluene reduction and a polyol process were applied to control Pd(0) formation in the SDCNs at different Pd doping levels. Hydrogen storage capacity was observed to vary…