Materials Literature
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This paper presents a computationally efficient physics-based compact model for the Schottky barrier (SB) carbon nanotube field-effect transistor (CNTFET). This compact model includes a new analytical formulation of the channel charge, taking into account the influence of the source and drain SBs. Compact model simula…
We report the development of a straightforward synthesis for colloidally stable germanium nanocrystals for use as a solution-processable precursor for the bottom-up fabrication of functional thin films. SiO(2)-embedded germanium nanocrystals are produced by the reductive thermal processing of sol-gel glasses derived f…
Safer plastics: A novel class of polymers, termed bisphenol-1,2,3-triazole (BPT) polyarylates, was prepared by polycondensation chemistry. They exhibit high-performance and self-extinguishing properties as a result of their heterocyclic nature and a thermally induced structural transformation (see picture).
Abstract La 2 – x Sr x Co 0.5 Ni 0.5 O 4 ± δ (LSCN) is presented as a novel electrode for both solid oxide fuel cells (SOFCs) and solid oxide electrolysis cells (SOECs). LSCN/10Sc1CeSZ (scandia and ceria stabilised zirconia)/LSCN symmetrical cells were fabricated and characterised by AC impedance spectroscopy under di…
DFT/TDDFT calculations have been carried out for a series of silver and gold nanorod clusters (Ag(n), Au(n), n = 12-120) whose structures are of cigar-type. Pentagonal Ag(n) clusters with n = 49-121 and hexagonal Au(n) clusters with n = 14-74 were also calculated for comparison. Metal-metal distances, binding energies…
Graphene was prepared via carbonization of microwave synthesized metal phthalocyanine, followed by a rapid cooling process. The morphology and structure of the obtained graphene were controlled by the coolants.
Abstract To support the development of hydrogen production by high temperature electrolysis using solid oxide electrolysis cells (SOECs), the effects of operating conditions on the performance of the SOECs were investigated using a one‐dimensional model of a cathode‐supported planar SOEC stack. Among all the operating…
Heavy metal ions (Ni(2+), Zn(2+), and Cr(3+)) can be effectively removed from real polynary metal ions-bearing electroplating wastewaters by a carbonation process, with ∼99% of metal ions removed in most cases. The synchronous formation of layered double hydroxide (LDH) precipitates containing these metal ions was res…
In this work, we used a molecular dynamics (MD) simulation approach to investigate the interfacial binding of boron nitride nanotubes (BNNTs) with poly[m-phenylenevinylene-co-(2,5-dioctyloxy-p-phenylenevinylene)] (PmPV), polystyrene (PS), and polythiophene (PT). Quantum partial charges of BNNT-polymer composites were…
Recent experiments on iron pnictides have uncovered a large in-plane resistivity anisotropy with a surprising result: The system conducts better in the antiferromagnetic x direction than in the ferromagnetic y direction. We address this problem by calculating the ratio of the Drude weight along the x and y directions,…
We study the restructuring of solid nickel catalyst nanoparticles during carbon nanotube growth by environmental transmission electron microscopy and multiscale modeling. Our molecular dynamics/continuum transport calculations of surface-diffusion-mediated restructuring are in quantitative agreement with the experimen…
Aromatic amino acids have been shown to promote self-assembly of amyloid peptides, although the basis for this amyloid-inducing behavior is not understood. We adopted the amyloid-β 16-22 peptide (Aβ(16-22), Ac-KLVFFAE-NH(2)) as a model to study the role of aromatic amino acids in peptide self-assembly. Aβ(16-22) conta…
ADVERTISEMENT RETURN TO ISSUEPREVReviewUltrafast Interfacial Proton-Coupled Electron TransferHrvoje Petek*† and Jin Zhao†‡View Author Information Department of Physics and Astronomy, University of Pittsburgh, Pittsburgh Pennsylvania 15260, United States, and Hefei National Laboratory for Physical Sciences at Microscal…
This manuscript reports on the post-polymerization modification of poly(glycidyl methacrylate) (PGMA) and PGMA-co-poly(2-(diethylamino)ethyl methacrylate) (PGMA(x)-co-PDEAEMA(y)) (co)polymer brushes prepared via surface-initiated atom transfer radical polymerization (SI-ATRP). The aim of this study was to evaluate the…
Semiempirical methods for prediction of thermochemical properties of adsorbed oxygenates are developed. Periodic density functional theory calculations are used to study the relative stability of ethanol, ethylene glycol, isopropyl alcohol, and glycerol dehydrogenation intermediates on Pt(111). For ethylene glycol deh…
One of the toughest protein fibers: The N-terminal domain (NTD) of spider dragline silk shows a pH-dependent monomer–dimer equilibrium: The N-terminal domain silk protein is stored as a stabilized monomer at neutral pH and high salt concentration, whereas during fiber assembly at a lower pH value this domain is able t…
We investigate the fine structure of the edge states energy spectrum for zigzag and armchair ribbons of graphene in a strong magnetic field. At low energy, the spectra can be described by an effective Schr\"odinger Hamiltonian with a double well potential, symmetric in the zigzag case and asymmetric in the armchair ca…
Two classes (type A and type B) of novel photolabile divinyl functionalized crosslinkers based on o-nitrobenzyl derivatives were synthesized and investigated with regard to their photolytic performance upon UV irradiation. The systematic variation of the molecular structure resulted in different degradation rates depe…
We use a range of spectroscopic methods to provide mechanistic insight into a phosphatase-driven supramolecular transformation whereby an amphiphilic peptide building block, upon dephosphorylation, switches from a solution-phase, micellar structure to a gel-phase, chiral uni-directional nanofibre morphology.
We present a Nyquist stability criterion based on transmission line modeling for graphene nanoribbon (GNR) interconnects. This is the first instance that such an analysis has been presented for GNR, so far. In this analysis, the dependence of the degree of relative stability for multilayer GNR (MLGNR) interconnects on…