Structural and material properties of a rapidly cured thermoplastic-toughened epoxy system

Thermoplastic-toughened epoxy resins are widely used as matrices in modern composite prepreg systems. Rapid curing of thermoplastic-toughened epoxy matrix composites results in different mechanical properties. To investigate the structure–property relationship, we investigated a poly(ether sulfone)-modified triglycidylaminophenol/ 4,4'-diamino diphenyl sulfone system that was cured at different heating rates. An intermediate dwell was also applied during the rapid heating of the thermoplasticmodified epoxy system. We found that a higher heating rate led to a larger domain size of the phase-separated macrostructure and also facilitated more complete phase separation. The intermediate dwell helped phase separation to proceed even further, leading to an even larger domain size of the macrostructure. A carbon-fiber-reinforced polymer matrix composite prepreg based on the poly(ether sulfone)-modified multifunctional epoxy system was cured with the same schedule. The rapidly heated composite laminates exhibited higher mode I delamination fracture toughness than the slowly heated material.

Structural and functional properties of human multidrug resistance protein 1 (MRP1/ABCC1)

Multidrug ABC transporters such as P-glycoprotein (P-gp/MDR1/ABCB1) and multidrug resistance protein 1 (MRP1/ABCC1) play an important role in the extrusion of drugs from the cell and their overexpression can be a cause of failure of anticancer and antimicrobial chemotherapy. Recently, the mouse P-gp/Abcb1a structure has been determined and this has significantly enhanced our understanding of the structure-activity relationship (SAR) of mammalian ABC transporters. This paper highlights our current knowledge on the structural and functional properties and the SAR of human MRP1/ABCC1. Although the crystal structure of MRP1/ABCC1 has yet to be resolved, the current topological model of MRP1/ABCC1 contains two transmembrane domains (TMD1 and TMD2) each followed by a nucleotide binding domain (NBD) plus a third NH2-terminal TMD0. MRP1/ABCC1 is expressed in the liver, kidney, intestine, brain and other tissues. MRP1/ABCC1 transports a structurally diverse array of important endogenous substances (e.g. leukotrienes and estrogen conjugates) and xenobiotics and their metabolites, including various conjugates, anticancer drugs, heavy metals, organic anions and lipids. Cells that highly express MRP1/ABCC1 confer resistance to a variety of natural product anticancer drugs such as vinca alkaloids (e.g. vincristine), anthracyclines (e.g. etoposide) and epipodophyllotoxins (e.g. doxorubicin and mitoxantrone). MRP1/ABCC1 is associated with tumor resistance which is often caused by an increased efflux and decreased intracellular accumulation of natural product anticancer drugs and other anticancer agents. However, most compounds that efficiently reverse P-gp/ABCB1-mediated multidrug resistance have only low affinity for MRP1/ABCC1 and there are only a few effective and relatively specific MRP1/ABCC1 inhibitors available. A number of site-directed mutagenesis studies, biophysical and photolabeling studies, SAR and QSAR, molecular docking and homology modeling studies have documented the role of multiple residues in determining the substrate specificity and inhibitor selectivity of MRP1/ABCC1. Most of these residues are located in the TMs of TMD1 and TMD2, in particular TMs 4, 6, 7, 8, 10, 11, 14, 16, and 17, or in close proximity to the membrane/cytosol interface of MRP1/ABCC1. The exact transporting mechanism of MRP1/ABCC1 is unclear. MRP1/ABCC1 and other multidrug transporters are front-line mediators of drug resistance in cancers and represent important therapeutic targets in future chemotherapy. The crystal structure of human MRP1/ABCC1 is expected to be resolved in the near future and this will provide an insight into the SAR of MRP1/ABCC1 and allow for rational design of anticancer drugs and potent and selective MRP1/ABCC1 inhibitors.

Microstructural and magnetic properties of Nd-Fe-B alloys processed by equal-channel angular pressing

Equal-channel angular pressing (ECAP) is a well-established thermo-mechanical processing technique. This technique allows virtually unlimited strain and manipulation of texture by processing route, while the cross-section of the sample remains unchanged during processing. In order to clarify the effectiveness of ECAP on preparing anisotropic permanent magnets, the microstructure and magnetic properties of a melt-spun Nd13.5Fe73.8Co6.7B5.6Ga0.4 alloy processed at 773-K for 300-s by ECAP were investigated. Macrotexture analysis carried out for the exit channel of ECAP shows that the basal plane of the tetragonal Nd2Fe14B crystal aligns parallel to the shear band, i.e., the c-axis texture formation normal to the shear band induced by the ECAP process. Due to this texture formation, the technical magnetization behaviour becomes anisotropic, and the remanent magnetization is clearly enhanced along the direction perpendicular to the shear band. This anisotropic microstructure is realized at a relatively low processing temperature of 773-K, well below the melting point of the Nd-rich intergranular phase. As a consequence of this lower processing temperature, the nanostructure of the melt-spun alloy remains approximately 20 to 30-nm, considerably smaller than the typical grain size obtained after conventional die-upsetting. Our study demonstrates that equal-channel angular pressing has a potential for realising anisotropic nanostructured magnets.

Size and power properties of structural break unit root tests

In this article, we compare the small sample size and power properties of a newly developed endogenous structural break unit root test of Narayan and Popp (NP, 2010) with the existing two break unit root tests, namely the Lumsdaine and Papell (LP, 1997) and the Lee and Strazicich (LS, 2003) tests. In contrast to the widely used LP and LS tests, the NP test chooses the break date by maximizing the significance of the break dummy coefficient. Using Monte Carlo simulations, we show that the NP test has better size and high power, and identifies the structural breaks accurately. Power and size comparisons of the NP test with the LP and LS tests reveal that the NP test is significantly superior.

Molecular dynamics approach to the structural characterization and transport properties of poly(acrylonitrile)/N,N-dimethylformamide solutions

Poly(acrylonitrile) (PAN) in N,N-dimethylformamide (DMF) is a popular solution for producing large variety of polymer products. To precisely describe the behaviours of PAN and DMF in the synthesis processes, it is significant to call for more details about the structure, some thermodynamic and dynamical properties of PAN-DMF solutions. A PAN-DMF solution was simulated via molecular dynamics with an all-atom OPLS type potential in both the NPT and NVT ensembles. The simulation results were evaluated with quantum mechanical calculations (MP2/6-311 ++G(d,p) and counterpoise procedure) and were compared with available experimental results. The liquid structure was illustrated with pair correlation functions and transport and dynamics properties were calculated with the mean-square displacements MSD and the velocity autocorrelation functions. The strong H-bonds of C≡N « H-C=O, CH » O=C-H and CH2 O=C-H, with distances of 2.55 Å, 2.55 Å and 2.65 Å, respectively, were found. The largest interaction energy of - 7.157 kcal/mol between DMF molecules and PAN molecules was found at 4.9 Å center-of-mass distance. A potential profile of intermolecular interaction of DMF with PAN along the interaction distance was presented, clearly showing an increase of DMF vaporisation heat when it getting close to PAN molecules. This provided very useful information to analyse the vaporisation behaviours of DMF at the microscopic level, which is essential to comprehensively understand molecular rearrangements towards the design of synthetic processes. The impact of the presence of the PAN on the DMF solution properties were also benchmarked with pure DMF solution.

Single layer lead iodide : computational exploration of structural, electronic and optical properties, strain induced band modulation and the role of spin-orbital-coupling

Graphitic like layered materials exhibit intriguing electronic structures and thus the search for new types of two-dimensional (2D) monolayer materials is of great interest for developing novel nano-devices. By using density functional theory (DFT) method, here we for the first time investigate the structure, stability, electronic and optical properties of monolayer lead iodide (PbI2). The stability of PbI2 monolayer is first confirmed by phonon dispersion calculation. Compared to the calculation using generalized gradient approximation, screened hybrid functional and spin-orbit coupling effects can not only predicts an accurate bandgap (2.63 eV), but also the correct position of valence and conduction band edges. The biaxial strain can tune its bandgap size in a wide range from 1 eV to 3 eV, which can be understood by the strain induced uniformly change of electric field between Pb and I atomic layer. The calculated imaginary part of the dielectric function of 2D graphene/PbI2 van der Waals type hetero-structure shows significant red shift of absorption edge compared to that of a pure monolayer PbI2. Our findings highlight a new interesting 2D material with potential applications in nanoelectronics and optoelectronics.

Effect of processing parameters on the magnetic properties and macrotexture of a Nd13.5Fe73.8Co6.7B5.6Ga0.4 alloy processed by equal channel angular pressing with back pressure

Equal channel angular pressing (ECAP) is a well-established thermo-mechanical processing technique, which could induce the c-axis texture of Nd2Fe14B in a melt-spun Nd13.5Fe73.8Co6.7B5.6Ga0.4 alloy. However, the effects of ECAP processing parameters, such as temperature, back pressure (BP), and multiple-pass ECAP routes, remain unknown for this alloy. In this paper, we have investigated the effects of these processing parameters on the c-axis texture formation. It is found by X-ray diffraction macrotexture analysis that the maximum intensity of (001) pole figures for the tetragonal-Nd2Fe14B phase (Imax) shows an increase from 2.7 to 4.1 m.r.d. (multiples of random distribution) by increasing the ECAP temperature from 723 to 823 K, while the difference in remanent magnetization between easy and hard directions (Δ Mr) rises from 24.0 to 41.5 Am2/kg. When the BP was increased from 0.25 to 0.5 GPa at 823 K, Imax showed an increase from 2.8 to 4.1 m.r.d. However, Imax saturated for BPs above 0.5 GPa, suggesting that BP has limited effect on the texture formation, although it is necessary for the compaction of the alloy powders. Two multiple-pass ECAP routes conventionally known as routes A and C were employed for two-pass ECAP at 823 K. It is found that route A processing is effective in enhancing the texture formation, while the texture is lost by a subsequent pressing when adopting route C. Therefore, the compaction of Nd13.5Fe73.8Co6.7B5.6Ga0.4 alloy powder using route A ECAP passes with 0.5 GPa BP at 823 K results in pronounced texture, which is beneficial for anisotropic hard magnetic properties.