Wood plastic composite (WPC) of wood flour (WF), high density polyethylene (HDPE), maleic anhydride-grafted polyethylene (MAPE) and lubricant was prepared by extrusion, and then exposed to different temperatur...
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Wood plastic composite (WPC) of wood flour (WF), high density polyethylene (HDPE), maleic anhydride-grafted polyethylene (MAPE) and lubricant was prepared by extrusion, and then exposed to different temperatures to evaluate the effects of freezing and thermal treatment on its dimensional and mechanical properties. At elevated temperatures, WPC expanded rapidly initially, and then contracted slowly until reaching an equilibrium state. Treatment at 52°C and relative humidity of 50% for 16 days improved the mechanical properties of WPC: flexure, tensile strength, and izod unnotched impact strength increased by 8%, 10% and 15%, respectively. Wide-angle X-ray diffraction (XRD) tests showed that the degree of crystalization of HDPE in WPC declined with increasing treatment temperature.
Kevlar fiber (KF) is a synthesized product with strong mechanical properties. We used KF as a reinforcement to improve the mechanical properties of wood-flour/polypropylene (WF/PP) composites. KF was pretreated w...
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Kevlar fiber (KF) is a synthesized product with strong mechanical properties. We used KF as a reinforcement to improve the mechanical properties of wood-flour/polypropylene (WF/PP) composites. KF was pretreated with NaOH to improve its compatibility with the thermoplastic matrix. Maleated polypropylene (MAPP) was used as a coupling agent to improve the interfacial adhesion between KF, WF, and PP. Incorporation of KF improved the mechanical properties of WF/PP composites. Treatment of KF with NaOH resulted in further improvement in mechanical strength. Addition of 3% MAPP and 2% hydrolyzed KF (HKF) led to an increment of 93.8% in unnotched impact strength, 17.7% in notched impact strength, 86.8% in flexure strength, 50.8% in flexure modulus, and 94.1% in tensile strength compared to traditional WF/PP composites. Scanning electron microscopy of the cryo-fractured section of WF/PP showed that the HKF surface was rougher than the virgin KF, and the KF was randomly distributed in the composites, which might cause a mechanical interlocking between KF and polypropylene molecules in the composites.
Dimeric(RuPz)2 complex,modeling experimentally known dimers of(RuPor)2 and(RuPc)2,as well as its monomeric RuPz have been investigated using density functional theory[1].Pz,Por and Pc denote porphyrazine,porphyrin and...
Dimeric(RuPz)2 complex,modeling experimentally known dimers of(RuPor)2 and(RuPc)2,as well as its monomeric RuPz have been investigated using density functional theory[1].Pz,Por and Pc denote porphyrazine,porphyrin and phthalocyanine,*** was shown that(RuPz)2 favors a Pz-Pz staggered conformer with the skew angle(N-Ru-Ru-N)= 33.3° rather than an eclipsed one,which is compared with experimental values of measured 23.8° for(RuOEPor)2 and assumed 45° for(RuPc)*** of the staggered(RuPz)2 in all the possible electron-spin states as well as the RuPz were fully *** was revealed that the(RuPz)2 has a ferromagnetic triplet ground state,being 6.3 kcal/mol lower than its diamagnetic singlet state,and 11.3~79.1 kcal/mol more stable than other *** confirms experimentally reported(RuOEPor)2 and(RuPc)2 with magnetic moment of 2.5~2.8 μ*** Ru-Ru bond length of(RuPz)2 in the triplet state was optimized to be 2.38(A),close to experimental values of 2.40~2.41(A).The nature of Ru-Ru double bond has been evidenced by the calculated Ru-Ru stretching vibrational frequency of 202 cm-1 and bond energy of 30.7 kcal/mol(BSSE)at the theory level of larger basis *** with the continuum model,electronic spectra of(Py2RuPz),(PyRuPz)2 and(RuPz)2 which represent case of RuPz in the dilute solution,the concentrated solution and the solid state have been calculated and discussed in the work.
The Ru(II)sensitizers,[((HOOC)n-(Pc))Ru(NCS)2]2-(labeled as Pc-n; n = 0-4,Pc = phthalocyanine)and [((HOOC)n-(TBPor))Ru(NCS)2]2-(Por-n; n = 0-4,TBPor = tetrabenzoporphyrin),for solar cells have been studied on their op...
The Ru(II)sensitizers,[((HOOC)n-(Pc))Ru(NCS)2]2-(labeled as Pc-n; n = 0-4,Pc = phthalocyanine)and [((HOOC)n-(TBPor))Ru(NCS)2]2-(Por-n; n = 0-4,TBPor = tetrabenzoporphyrin),for solar cells have been studied on their optoelectronic and redox properties using density functional theory(DFT)and time-dependent DFT(TD-DFT).The number of carboxylic groups bonding to tetrapyrrolic ligands can fine-tune electronic structures and absorption *** tetrapyrrolic macrocycles are the ideal spot to accommodate excited *** on both atomic electron-spin density and electronic structures reveal that one-electron oxidation of Pc-n and Por-n occurs around ruthenium and-NCS moieties; in contrast,that of [(Pc)Ru(Py-COOH)2](PcRuPy,Py = pyridine)was calculated to be macrocycle-based,agreeing with experimental ***,intensities of Q absorption bands of Pc-n and Por-n have been calculated to be strongly enhanced upon increasing the carboxylic acid *** brief,the present calculated results of electronic structures,spectral features and oxidation potentials as well as comparison with experimentally known dyes of PcRuPy and N3[1] suggest that Pc-n and Por-n,especially Por-4,would be suitable photosensitizers for dye-sensitized solar cells(DSSCs).
To provide an insight into chirality of inorganic complexes,cis-bis(imido)uranium iodides,cis-U(NPh)2(THF)3I2(3Ph1 and 3Ph2)and cis-U(NPh)2(THF)2I2(2Ph1 and 2Ph2)have been examined using density functional theory(DFT)...
To provide an insight into chirality of inorganic complexes,cis-bis(imido)uranium iodides,cis-U(NPh)2(THF)3I2(3Ph1 and 3Ph2)and cis-U(NPh)2(THF)2I2(2Ph1 and 2Ph2)have been examined using density functional theory(DFT)and time-dependent *** system energies,geometry parameters and vibrational spectra were calculated to be close between respective *** difference of U=N *** on electronic structures in the tetrahydrofuran solution reveal that these mirror complexes show mixed π(U=N)and π(Ph)character for HOMO and HOMO-1; lone pair electrons of iodine are dominant in energetically lower occupied *** orbital energies were calculated to be slightly different between enantiomers,which causes difference in corresponding electronic transitions and is further reflected in electronic *** calculated exciton-coupled circular dichroism(ECCD)spectra of 2Ph1 and 2Ph2 exhibit a complete mirror *** also calculated experimentally known trans-U(NPh)2(THF)3I2(trans-3Ph).The comparison among calculated results of trans-3Ph,3Ph1 and 3Ph2 indicates that the cis/trans-isomerism affects their structural and electronic properties more significantly than the chirality.
Monometallic(UO2)(X)2(L)3(L = pyridine(py),X = F(1),Cl(2),Br(3)and I(4); L = tetrahydrofuran(thf),X = Cl(5); L = pyrrole(pl),X = Cl(6))as well as bimetallic [(UO2)(μ2-X)(X)(L)2]2(L = py,X = F(7),Cl(8),Br(9)and I(10);...
Monometallic(UO2)(X)2(L)3(L = pyridine(py),X = F(1),Cl(2),Br(3)and I(4); L = tetrahydrofuran(thf),X = Cl(5); L = pyrrole(pl),X = Cl(6))as well as bimetallic [(UO2)(μ2-X)(X)(L)2]2(L = py,X = F(7),Cl(8),Br(9)and I(10); L = thf,X = Cl(11); L = pl,X = Cl(12))were examined using relativistic density functional *** changing from F,Cl,Br to I irregardless of in mono-or bisuranyl complexes,bond lengths of U=O were calculated to be decreasing,which results from strengthening of axial U=O bonds while weakening of equatorial X→U *** present study reveals that all the complexes have U(f)-character low-lying unoccupied orbitals,and their π*(U=O)antibonds are located on higher-energy ***,energetic properties of formation reactions of above complexes were calculated and also compared with available experimental results.
The structures and property of {AnO2(H2O)5}2+/{AnO2(H2O)5}+ for An = U,Np,Pu have been calculated using density function theory.[1] [2] On the basis of these work,we explored other AnVI/AnV complexes structures and re...
The structures and property of {AnO2(H2O)5}2+/{AnO2(H2O)5}+ for An = U,Np,Pu have been calculated using density function theory.[1] [2] On the basis of these work,we explored other AnVI/AnV complexes structures and redox potentials and try to frontier orbital diagrams to explain the changing trends of redox *** have found that different computational method has great influence on redox potentials and the solvent effect on potential changes very little.
Since RBF neural network is likely to converge to local minimum and has low learning efficiency, we proposed an improved neural network in this paper. Our proposed network transmit the output of the hidden node to its...
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In this study, the optimized manufacturing process of Shrub Scrimber has been researched by using orthogonal experiment. The dynamic mechanical properties of Shrub Scrimber were measured by Fast Fourier Transform (FFT...
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Production of dissolving pulp by means of the Kraft process has received much attention these days in Canada. In this process, wood chips are pretreated with steam before Kraft pulping. This steaming leads to dissolut...
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