Conformational stability of the tetrameric de novo designed hexcoil-Ala helical bundle

We have performed molecular dynamics method to investigate the conformational stability of the homotetramer form of HexCoil-Ala (PDB Code 3S0R). The previous experiments showed that the chains tend to form tetramer structures. The system was simulated in explicit water model at several temperatures by using isobaric-isothermal ensemble to better understand the behaviour of each monomer and its tetramer form. It was observed that central residues of each monomer have highly helical percentages in comparison with the termini residues. As the temperature increased, these percentages decreased, and bend-like configurations came into being due to the fact that the C-and N-terminals of the monomer were getting closer. When free energy landscapes of HexCoil-Ala were calculated by using the distance between Leu-Zipper and Ala-Coil interface, it was seen that the assemblies of monomers were very strong. What's more, the average values obtained from them were very close to the native case between 300?K and 350?K. It was also observed that the direct salt bridge forming between the residues E8 with R25 in the other chains plays a significant role for keeping tetramer structure. Consequently, our results are in better agreement with the results of experimental observations.     

Effects of inclination angle on natural convection in enclosures filled with Cu–water nanofluid

Effects of inclination angle on natural convection heat transfer and fluid flow in a two-dimensional enclosure filled with Cu-nanofluid has been analyzed numerically. The performance of nanofluids is tested inside an enclosure by taking into account the solid particle dispersion. The angle of inclination is used as a control parameter for flow and heat transfer. It was varied from  = 0° to  = 120°. The governing equations are solved with finite-volume technique for the range of Rayleigh numbers as 10³  Ra  10⁵. It is found that the effect of nanoparticles concentration on Nusselt number is more pronounced at low volume fraction than at high volume fraction. Inclination angle can be a control parameter for nanofluid filled enclosure. Percentage of heat transfer enhancement using nanoparticles decreases for higher Rayleigh numbers.     

泡沫镍/环氧树脂/碳化硅双连续复合材料的料浆冲蚀行为研究

设计并制备出一种颗粒增强型双连续三元复合材料--泡沫镍/环氧树脂/碳化硅双连续复合材料,以材料的总损失量为重点研究了其在含氯化钠料浆冲蚀条件下的损伤行为.结果表明:颗粒增强的泡沫镍/环氧树脂/碳化硅双连续三元复合材料的耐料浆冲蚀性能明显优于环氧树脂/碳化硅二元复合材料;不同孔径泡沫镍骨架的复合材料的冲蚀量随攻角变化出现了不同的峰值;合理匹配泡沫镍骨架的孔径和体密度,可制备出具有优异抗冲蚀性能的颗粒增强双连续复合材料.     

Metal Complexation Properties of Schiff Bases Containing 1,3,5-Triazine Derived from 2-Hydroxy-1-Naphthaldehyde in Solution. A Simple Spectrofluorimetric Method to Determine Mercury (II)

Four new Schiff base ligands carrying naphthalene groups were prepared from the reaction of 2,4-diamino-6-methyl-1,3,5-triazine and 2,4-diamino-6-undecyl-1,3,5-triazine with 2-hydroxy-1-naphthaldehyde. The influence of a series of metal ions including Cu²⁺, Co²⁺, Hg²⁺, Al³⁺, Cr³⁺, Fe³⁺, Pb²⁺, Ni²⁺, Cd²⁺, Zn²⁺, Mn²⁺, Ag⁺, Ba²⁺, Ca²⁺ and Mg²⁺ on the spectroscopic properties of the ligands was investigated by means of absorption and emission spectrometry. The results of spectrophotometric and spectrofluorimetric titrations disclosed the complexation stoichiometry and complex stability constant of the ligands with metal ions. A simple spectrofluorimetric method was developed using the Schiff base derived from 2,4-diamino-6-undecyl-1,3,5-triazine to determine Hg²⁺ ion. No cleanup or enrichment of the tap water sample was required. A modified standard addition method was used to eliminate matrix effect. The standard addition graph was linear between 0.2 and 2.6 mg/L in determination of Hg²⁺. Detection and quantification limits were 0.08 and 0.23 mg/L, respectively. The simple and cost-effective method can be applied to water samples.     

Strong electron-hole exchange in coherently coupled quantum dots

We have investigated few-body states in vertically stacked quantum dots. Because of a small interdot tunneling rate, the coupling in our system is in a previously unexplored regime where electron-hole exchange plays a prominent role. By tuning the gate bias, we are able to turn this coupling off and study a complementary regime where total electron spin is a good quantum number. The use of differential transmission allows us to obtain unambiguous signatures of the interplay between electron and hole-spin interactions. Small tunnel coupling also enables us to demonstrate all-optical charge sensing, where a conditional exciton energy shift in one dot identifies the charging state of the coupled partner.     

Entropy Analysis of the Thermal Convection of Nanosuspension within a Chamber with a Heat-Conducting Solid Fin

Heat transport augmentation in closed chambers can be achieved using nanofluids and extended heat transfer surfaces. This research is devoted to the computational analysis of natural convection energy transport and entropy emission within a closed region, with isothermal vertical borders and a heat-conducting solid fin placed on the hot border. Horizontal walls were assumed to be adiabatic. Control relations written using non-primitive variables with experimentally based correlations for nanofluid properties were computed by the finite difference technique. The impacts of the fin size, fin position, and nanoadditive concentration on energy transfer performance and entropy production were studied. It was found that location of the long fin near the bottom wall allowed for the intensification of convective heat transfer within the chamber. Moreover, this position was characterized by high entropy generation. Therefore, the minimization of the entropy generation can define the optimal location of the heat-conducting fin using the obtained results. An addition of nanoparticles reduced the heat transfer strength and minimized the entropy generation.     

Results of a beer game experiment: Should a manager always behave according to the book?

We investigate the effect of the literature suggested optimal values of the parameters of a dynamic decision‐making heuristic in the presence of semirationally managed supply chain echelons using a soft coded one‐to‐one version of The Beer Game as an experimental platform. According to the counterintuitive results obtained in this study, it is possible for a “rational manager” to obtain higher costs than the costs generated by a “semirational manager.” Thus, the results do not support the use of the well‐established decision parameter values for the echelon of concern if the other echelons' inventories are managed suboptimally. © 2015 Wiley Periodicals, Inc. Complexity 21: 190–199, 2016     

A route toward multifunctional polyurethanes using triple click reactions

The aliphatic polyurethane with pendant alkyne, perfluorophenyl, and anthracene moieties (PU‐anthracene) was prepared from polycondensation of anthracene, alkyne, and perfluorophenyl functional‐diols with hexamethylenediisocyanate in the presence of dibutyltindilaurate (DBTL) in CH₂Cl₂ at room temperature for 10 days. Thereafter, the PU‐(anthracene‐co‐alkyne‐co‐perfluorophenyl) (M_n,GPC = 15,400 g/mol, M_w/M_n= 1.37, relative to PS standards) was sequentially clicked with benzyl azide, octylamine, and 4‐(2‐hydroxyethyl)?10‐oxa‐4‐azatricyclo[5.2.1.02,6]dec‐8‐ene‐3,5‐dione (adduct alcohol) via copper‐catalyzed azide‐alkyne cycloaddition, active ester substitution and Diels–Alder reactions, respectively, to finally yield PU‐(hydroxyl‐co‐benzyltriazole‐co‐octylamine). The PUs were characterized using ¹H NMR, GPC, and DSC. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016 , 54, 480–486     

New methods for the synthesis of carotenoid glycosides

We describe our studies on the synthesis of carotenoid glucosides and deoxyglucosides using the acetimidate method and the Ferrier rearrangement, respectively. In both cases the reaction conditions were optimized until the yields were superior to those of previously published glycosylations.