Materials Literature
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The success of the ab initio phasing process mainly depends on two parameters: data resolution and structural complexity. In agreement with the Sheldrick rule, the presence of heavy atoms can also play a nonnegligible role in the success of direct methods. The increased efficiency of the Patterson methods and the adve…
Integrating diamond films with GaN-based devices may enhance heat dissipation and thus improve device performance for high power loading. Direct deposition of diamond films on GaN layers has been hampered by GaN degradation in the chemical vapor deposition environment for diamond growth. In this work, three approaches…
The true chemical nature and physical state of the catalyst particles in Catalytic Chemical Vapor Deposition (CCVD) synthesis of carbon nanotubes are the subject of intense discussions, as it is one of the keys to understand their growth mechanisms. The CCVD method considered in this article involves pyrolysis of mixe…
The mesomorphic phase of poly(butylene-2,6-naphthalate) (PBN) has been studied using wide-angle X-ray diffraction (WAXD) and differential scanning calorimetry (DSC). It was found that PBN showed a mesomorphic phase when it was rapidly quenched from the molten state to 0 °C. The mesomorphic PBN was nearly transparent s…
The incorporation of manganese into the amorphous mesoporous material TUD-1 ( n Si / n Mn = 89−8; Mn content: 1−11 wt %) was achieved by the direct hydrothermal method in the presence of triethanol amine. Nitrogen sorption revealed the mesoporous nature ( d P = 4−9 nm) of MnTUD-1 and a decreasing specific surface area…
Molecular dynamics (MD) simulations of more than 40 model systems of dry and hydrated poly(pyromellitimide-1,4-diphenyl ether) (PMDA-ODA) polyimide, also known as Kapton, were undertaken in order to study the specific interactions between water and a glassy polymer matrix. Dry amorphous Kapton models were generated us…
A ${\text{TiO}}_{2}(110)$ surface was bombarded with slow iodine highly charged ions (HCIs), ${\text{I}}^{q+}$, having a wide range of charge states from Ni-like ${\text{I}}^{25+}$ to He-like ${\text{I}}^{51+}$. A scanning tunneling microscopic observation revealed that nanometer-sized hillock or crater structures wer…
The valence electron density of the protein human aldose reductase was analyzed at 0.66 angstroms resolution. The methodological developments in the software MoPro to adapt standard charge-density techniques from small molecules to macromolecular structures are described. The deformation electron density visible in in…
Polycrystalline BiFeO 3 (BFO), Nd-doped (BNF), Mn-doped (BFM), and (Nd,Mn)-codoped BiFeO 3 (BNFM) thin films were fabricated on Pt/SrTiO 3 (100) substrate by pulsed laser deposition. According to the X-ray diffraction analysis and atomic force microscope observation, suppression of impurity phases and improvement of s…
Abstract L‐arginine hydrochloride monohydrate (LAHCl.H 2 O) has been synthesized and single crystals have been grown from its aqueous solution by slow evaporation and slow cooling methods. The solubility of the material was measured at various temperatures and bulk crystals of size 26×13×11 mm 3 have been grown by opt…
Perovskite-related strontium orthoferrite, SrFeO 3−δ , has been fluorinated by a low temperature reaction with poly(vinylidene fluoride) to give the compound SrFeO 2 F. X-ray powder diffraction shows that fluorination leads to an expansion of the unit cell which is consistent with partial replacement of oxygen by fluo…
The adsorption kinetics and dynamics of typical combustion gases have been studied on CaO(100) by means of temperature programmed desorption and molecular beam scattering. In addition, the sample has been characterized by Auger electron spectroscopy. Whereas CO interacts rather weakly with CaO and adsorbs molecularly…
Sisal and oil palm fibers were incorporated into a natural rubber matrix, and the influence of fiber ratio on the cure and tensile properties of hybrid fiber-reinforced natural rubber composites were analyzed. Tensile strength and modulus was found to decrease with the loading of oil palm fiber. Longitudinally oriente…
The wetting of PDMS-grafted silica spheres (PDMS- g-silica) is connected to their depletion restabilization in semidilute and concentrated PDMS/cyohexane polymer solutions. Specifically, we found that a wetting diagram of chemically identical graft and free homopolymers predicts stability of hard, semisoft, and soft s…
Three conjugated polymers of the type (−spacer−C≡C−PtL 2 −C≡C−) n, with spacer = para - and ortho -bis(diphenyl(tetramethoxy)quinone diimine) and L = PEt 3, were synthesized as the cis - and trans -isomers about the Pt. The three combinations (spacer/PtL 2 Cl 2 ), ortho/trans, para/trans, and para/cis led to polydispe…
This paper describes a multiscale approach used to model polymer clay nanocomposites (PCNs) based on a new altered phase concept. Constant-force steered molecular dynamics (SMD) is used to evaluate nanomechanical properties of the constituents of intercalated clay units in PCNs, which were used in the finite element m…
This communication reports the first examples of transition metal complexes containing an RNNNNNNR 2- ligand. Addition of 1-azidoadamantane to the diiron(I) synthon LRFeNNFeL R (L R = HC[C(R)N(2,6- iPr 2C 6H 3)] 2; R = methyl, tert-butyl) leads to the diiron complexes L RFe(mu-eta2:eta2-AdN6Ad)FeLR, which are surprisi…
A field theory of dislocation mechanics and plasticity is illustrated through new results at the nano, meso, and macro scales. Specifically, dislocation nucleation, the occurrence of wave-type response in quasi-static plasticity, and a jump condition at material interfaces and its implications for analysis of deformat…
Precise magnetic structures of $R{\mathrm{Mn}}_{2}{\mathrm{O}}_{5}$, with $R=\mathrm{Y},\mathrm{Ho},\mathrm{Bi}$ in the commensurate and/or ferroelectric regime, have been determined by single-crystal neutron diffraction. For each system, the integrated intensities of a large number of independent magnetic Bragg refle…
Synthesis of semiconductor nanoparticles with uniform shapes, sizes, and compositions in series with a gradual size reduction has not been achieved for two-dimensional molecular sheets. We report a large-scale (>2.6 g) synthesis of 0.75-nm-thick diamond-shape lepidocrocite-type titanate molecular sheets with the sizes…