Impurity-induced anisotropic semiconductor-semimetal transition in monolayer biased black phosphorus

Taking into account the electron-impurity interaction within the continuum approximation of tight-binding model, the Born approximation, and the Green's function method, the main features of anisotropic electronic phase transition are investigated in monolayer biased black phosphorus (BP). To this end, we concentrated on the disordered electronic density of states (DOS), which gives useful information for electro-optical devices. Increasing the impurity concentration in both unbiased and biased impurity-infected single-layer BP, in addition to the decrease of the band gap, independent of the direction, leads to the midgap states and an extra Van Hove singularity inside and outside of the band gap, respectively. Furthermore, strong impurity scattering potentials lead to a semiconductor-semimetal transition and one more Van Hove singularity in x-direction of unbiased BP and surprisingly, this transition does not occur in biased BP. We found that there is no phase transition in y-direction. Since real applications require structures with modulated band gaps, we have studied the influence of different bias voltages on the disordered DOS in both directions, resulting in the increase of the band gap.     

Synthesis and Magnetic Characteristics of Neodymium Ferrite Powders with Perovskite Structure

Russian Journal of Applied Chemistry - Nanopowders of neodymium ferrite with perovskite structure were synthesized by co-precipitation precipitation via hydrolysis of iron(III) and neodymium(III)...     

Self‐Assembly of Large Multimolecular Micelles from Hyperbranched Star Copolymers

This work focused on the synthesis and aqueous self‐assembly of a series of novel hyperbranched star copolymers with a hyperbranched poly[3‐ethyl‐3‐(hydroxymethyl)oxetane] (HBPO) core and many linear poly[2‐(dimethylamino)ethyl methacrylate] (PDMAEMA) arms. The copolymers can synchronously form unimolecular micelles (around 10 nm) and large multimolecular micelles (around 100 nm) in water at room temperature. TEM measurements have provided direct evidence that the large micelles are a kind of multimicelle aggregates (MMAs) with the basic building units of unimolecular micelles. It is the first demonstration of the self‐assembly mechanism for the large multimolecular micelles generated from the solution self‐assembly of hyperbranched copolymers.

     

Amyloid peptide Aβ40 inhibits aggregation of Aβ42: evidence from molecular dynamics simulations

Effects of amyloid beta (Aβ) peptide Aβ(40) on secondary structures of Aβ(42) are studied by all-atom simulations using the GROMOS96 43a1 force field with explicit water. It is shown that in the presence of Aβ(40) the beta-content of monomer Aβ(42) is reduced. Since the fibril-prone conformation N? of full-length Aβ peptides has the shape of beta strand-loop-beta strand this result suggests that Aβ(40) decreases the probability of observing N? of Aβ(42) in monomer state. Based on this and the hypothesis that the higher is the population of N? the higher fibril formation rates, one can expect that, in agreement with the recent experiment, Aβ(40) inhibit fibril formation of Aβ(42). It is shown that the presence of Aβ(40) makes the salt bridge D23-K28 and fragment 18-33 of Aβ(42) more flexible providing additional support for this experimental fact. Our estimation of the binding free energy by the molecular mechanics-Poisson-Boltzmann surface area method reveals the inhibition mechanism that Aβ(40) binds to Aβ(42) modifying its morphology.     

New force replica exchange method and protein folding pathways probed by force-clamp technique

We have developed a new extended replica exchange method to study thermodynamics of a system in the presence of external force. Our idea is based on the exchange between different force replicas to accelerate the equilibrium process. This new approach was applied to obtain the force-temperature phase diagram and other thermodynamical quantities of the three-domain ubiquitin. Using the C(alpha)-Go model and the Langevin dynamics, we have shown that the refolding pathways of single ubiquitin depend on which terminus is fixed. If the N end is fixed then the folding pathways are different compared to the case when both termini are free, but fixing the C terminal does not change them. Surprisingly, we have found that the anchoring terminal does not affect the pathways of individual secondary structures of three-domain ubiquitin, indicating the important role of the multidomain construction. Therefore, force-clamp experiments, in which one end of a protein is kept fixed, can probe the refolding pathways of a single free-end ubiquitin if one uses either the polyubiquitin or a single domain with the C terminus anchored. However, it is shown that anchoring one end does not affect refolding pathways of the titin domain I27, and the force-clamp spectroscopy is always capable to predict folding sequencing of this protein. We have obtained the reasonable estimate for unfolding barrier of ubiquitin, using the microscopic theory for the dependence of unfolding time on the external force. The linkage between residue Lys48 and the C terminal of ubiquitin is found to have the dramatic effect on the location of the transition state along the end-to-end distance reaction coordinate, but the multidomain construction leaves the transition state almost unchanged. We have found that the maximum force in the force-extension profile from constant velocity force pulling simulations depends on temperature nonlinearly. However, for some narrow temperature interval this dependence becomes linear, as have been observed in recent experiments.     

Flexural behavior of strain-softening solids

The flexural behavior of a beam is investigated in an attempt to establish a correlation between the tensile and bending properties of strain-softening solids. Given the complete uniaxial stress—strain relations, including the post-peak tension-softening portion, it is possible to predict the flexural behavior in moment—curvature and load—deflection relations. The results indicate that strain-softening gives rise to enhanced bending strength in agreement with experimental data. Conversely, given the bending responses together with the softening characteristics the complete tensile behavior can be determined. Since bending experiments are easier to perform than uniaxial tensile tests, this well-defined correlation provides a feasible means to obtain the entire tensile behavior of strain-softening solids such as concrete, rocks and ceramics.     

Synthesis, optical and electroanalytical characterizations of a thiacalix[4](N-phenylazacrown-5)ether-BODIPY ionophore

Novel fluorogenic 1,3-alt thiacalix[4](N-phenylazacrown-5)ether ionophore has been synthesized by conjugation of the N-phenyl group with borondipyrromethene (BODIPY) fluorophore moiety. The ionophore exhibits pronounced off-on type fluorescent responses to some transition metal ions, in particular to Cu²⁺. In a PVC membrane electrode, distinct Ag⁺ selectivity was observed in potentiometric transduction.     

On Balazard,Saias, and Yor’s equivalence to the Riemann Hypothesis

Balazard, Saias, and Yor proved that the Riemann Hypothesis is equivalent to a certain weighted integral of the logarithm of the Riemann zeta-function along the critical line equaling zero. Assuming the Riemann Hypothesis, we investigate the rate at which a truncated version of this integral tends to zero, answering a question of Borwein, Bradley, and Crandall and disproving a conjecture of the same authors. A simple modification of our techniques gives a new proof of a classical Omega theorem for the function S(t)$S\left(t\right)$ in the theory of the Riemann zeta-function.     

Synthesis and supramolecular self‐assembly of thermosensitive amphiphilic star copolymers based on a hyperbranched polyether core

A novel amphiphilic thermosensitive star copolymer with a hydrophobic hyperbranched poly (3‐ethyl‐3‐(hydroxymethyl)oxetane) (HBPO) core and many hydrophilic poly(2‐(dimethylamino) ethyl methacrylate) (PDMAEMA) arms was synthesized and used as the precursor for the aqueous solution self‐assembly. All the copolymers directly aggregated into core–shell unimolecular micelles (around 10 nm) and size‐controllable large multimolecular micelles (around 100 nm) in water at room temperature, according to pyrene probe fluorescence spectrometry and ¹H NMR, TEM, and DLS measurements. The star copolymers also underwent sharp, thermosensitive phase transitions at a lower critical solution temperature (LCST), which were proved to be originated from the secondary aggregation of the large micelles driven by increasing hydrophobic interaction due to the dehydration of PDMAEMA shells on heating. A quantitative variable temperature NMR analysis method was designed by using potassium hydrogen phthalate as an external standard and displayed great potential to evaluate the LCST transition at the molecular level. The drug loading and temperature‐dependent release properties of HBPO‐star‐PDMAEMA micelles were also investigated by using indomethacin as a model drug. The indomethacin‐loaded micelles displayed a rapid drug release at a temperature around LCST. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 46: 668–681, 2008     

Fixed-point theorems for families of weakly non-expansive maps

In this paper, we present some fixed-point theorems for families of weakly non-expansive maps under some relatively weaker and more general conditions. Our results generalize and improve several results due to Jungck [G. Jungck, Fixed points via a generalized local commutativity, Int. J. Math. Math. Sci. 25 (8) (2001) 497-507], Jachymski [J. Jachymski, A generalization of the theorem by Rhoades and Watson for contractive type mappings, Math. Japon. 38 (6) (1993) 1095-1102], Guo [C. Guo, An extension of fixed point theorem of Krasnoselski, Chinese J. Math. (P.O.C.) 21 (1) (1993) 13-20], Rhoades [B.E. Rhoades, A comparison of various definitions of contractive mappings, Trans. Amer. Math. Soc. 226 (1977) 257-290], and others.