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101.
Ahmed A. K. Mohammed Peter A. Limacher Benoît Champagne 《Journal of computational chemistry》2013,34(17):1497-1507
The finite field method, widely used for the calculation of static dipole polarizabilities or the first and second hyperpolarizabilities of molecules and polymers, is thoroughly explored. The application of different field strengths and the impact on the precision of the calculations were investigated. Borders could be defined and characterized, establishing a range of feasible field strengths that guarantee reliable numerical results. The quality of different types of meshes to screen the feasible region is assessed. Extrapolation schemes are presented that reduce the truncation error and allow to increase the precision of finite field calculations by one to three orders of magnitude. © 2013 Wiley Periodicals, Inc. 相似文献
102.
A.-H. Abdel-Rahman Adel E. El Aassy Ibrahim Y. Ahmed Fadia F. Hamza Mohammed 《Journal of Dispersion Science and Technology》2013,34(8):1128-1135
Synthesis of poly(acrylamidoxime) resin from polyacrylonitrile performed with different crosslinking ratios 2, 5, and 10 wt% of divinylbenzene as crosslinking agent, using methylbenzoate and dioctylphthalate as pore producing solvent, the reaction mixture occurred under nitrogen. Studies carried out on diluted solution from rare earth elements (REEs) concentrate contains impurities as Cu2+, Ni2+, Zn2+, Fe3+, Al3+, Si4+, Th4+, U6+, Ca2+, and K+. Changing some parameters as pH of the solution, time of feeding and type of acid as HCl, HNO3, H2SO4. The adsorption efficiency of resin is in the order pH 6 > pH 5 > pH 4 > pH 2 with excluding pH 6 due to the precipitation of some of REEs with the impurities and complete precipitation of Dy ion during pH adjustment, the adsorption in HNO3 > HCl > H2SO4 media. 相似文献
103.
Tejas Patel Goutam Ghosh Shin-ichi Yusa Pratap Bahadur 《Journal of Dispersion Science and Technology》2013,34(8):1111-1118
The effect of different kinds of additives (electrolytes, nonelectrolytes, hydrotropes, and surfactants) on the cloud point (CP) of low molecular weight and narrow dispersed poly(n-isopropylacrylamide) (PNIPAM) synthesized via reversible addition-fragmentation chain transfer (RAFT) controlled radical polymerization was examined. The CP showed a concentration dependent variation and it is greatly modified in the presence of additives. The size of the random polymer coil at 30°C obtained from dynamic light scattering (DLS) measurements is often influenced by the presence of additives. We have explained the effects of different additives on PNIPAM in terms of their interaction with polymer and resultant changes in the coil structure. 相似文献
104.
J. P. Mata P. R. Majhi M. Yamashita A. Khanal K. Nakashima P. Bahadur 《Journal of Dispersion Science and Technology》2013,34(9):1248-1256
The effect of sodium dodecyl sulfate (SDS) on the micellization and aggregation behavior of a poly(ethylene oxide)-block-poly(propylene oxide)-block-poly(ethylene oxide) (PEO-PPO-PEO) amphiphilic copolymer (Pluronic L64: EO13 PO30 EO13) have been investigated by various techniques like, cloud point, viscosity, isothermal titration calorimetry (ITC), differential scanning calorimetry (DSC), fluorescence spectroscopy, room temperature phosphorescence (RTP), and small angle neutron scattering (SANS). Addition of SDS in L64 solutions shows mark alteration of different properties. We observed synergistic interaction between SDS and Pluronic L64. The changes in the critical micelle concentration (CMC), critical micelle temperature (CMT), cloud point (CP), micelle size, and shape has been correlated and reported in terms of structure dynamics and mechanics. The ITC titrations have been used to explore the different stages of binding and interactions of SDS with L64. The enthalpies of aggregation for copolymer-SDS aggregates binding, organizational change of bound aggregates, and the threshold concentrations of SDS in the presence of copolymer were estimated directly from ITC titration curves. The effect of temperature on enthalpy values has been reported in terms of different aggregation state. Fluorescence and RTP for L64 were used to investigate the change in micellar environment on the addition of SDS at different temperature. Appearance and shifting of SANS peaks have been used to monitor the size and inter micellar interaction on addition of SDS in L64 solution. Cloud point and viscosity elaborate the penetration of SDS molecule in L64 micelle and hence changing the micellar architect. 相似文献
105.
Mohammed Taghi Zafarani-Moattar Roghayeh Majdan-Cegincara 《Colloid and polymer science》2013,291(8):1977-1987
The Fe3O4 nanoparticles and Fe3O4 nanoparticles coated with oleic acid have been dispersed in base fluid of poly(ethylene glycol) (PEG). Stability and particle size distribution of these nanofluids have been studied by result analysis of UV–Vis spectroscopy, zeta potential and dynamic light scattering. Blue shift of UV–Vis spectra has been related to quantum effects such as band gap enlargement with particle size decreasing and also to effect of oleic acid on the ultraviolet wavelength. Flow behavior and suspension structure of Fe3O4 nanoparticles dispersed in PEG have been determined by rheological properties. Viscosity values of Fe3O4-PEG nanofluid as a function of temperature have also been investigated. The chain-like structure of Fe3O4 nanoparticles coated with oleic acid in base fluid of PEG has been verified by measuring the magnetorheological properties. The effect of temperature on magnetorheological properties of Fe3O4 nanoparticles coated with oleic acid has also been investigated in base fluid of PEG. The volumetric properties of Fe3O4-PEG and Fe3O4 coated with oleic acid–PEG nanofluids and PEG–oleic acid solution have also been measured at different temperatures to specify the suspension structure and also interactions of Fe3O4, PEG and oleic acid molecules. 相似文献
106.
A simple, rapid, sensitive, and inexpensive method for spectrophotometric determination of chromium(VI), based on the absorbance of its complex with 1,4,8,11-tetraazacyclotetradecane (cyclam) is presented. The complex showed a molar absorbtivity of 1.5?×?104?L?mol?1?cm?1 at 379?nm. Under optimum experimental conditions, a pH of 4.5 and 1.960?×?103?mg?L?1 cyclam were selected, and all measurements were performed 10?min after mixing. Major cations and anions did not show any interference; Beer's law was applicable in the concentration range 0.2–20?mg?L?1 with a detection limit of 0.001?mg?L?1. The standard deviation in the determination is ±0.5?mg?L?1 for a 15.0?mg?L?1 solution (n?=?7). The described method provides a simple and reliable means for determination of Cr(VI) in real samples. 相似文献
107.
Treatment of the 1,6‐anhydrosugar epoxide 5 with a cyano‐Gilman cuprate [(CuCN (6 eq.), MeLi (12 eq.)] surprisingly led to the open chain rearranged (2S,3R)‐1,2‐dihydroxy‐3,6‐dimethylheptan‐4‐one (7), structurally confirmed by conversion to the corresponding diacetate 8. Another unusual reaction was found by hydrogenation of the 2‐tosyl‐1‐bromosugar 11, leading in one operation to the twofold deoxygenated chiral pyran derivative 14. This procedure might prove to be useful in the rapid deoxygenation of sugar derivatives. 相似文献
108.
Anish Khan Abdullah M. Asiri Aftab Aslam Parwaz Khan Malik Abdul Rub Naved Azum Mohammed M. Rahman Sher Bahadar Khan Khalid A. Alamry Sulaiman Ab Ghani 《Journal of Sol-Gel Science and Technology》2013,65(2):160-169
Nano tetrapod based on conducting polythiophene (PTh) and tin-phosphate (SnP) were synthesized by in situ chemical oxidative polymerization. The morphology of the resulting polythiophene tinphosphate composite was characterized by elemental analysis, fourier transform infrared spectroscopy, thermogravimetric analysis, powder X-ray diffraction, scanning electron microscopy and transmission electron microscopy. The physico-chemical characterization carried out on the composite showed that SnP was modified by conducting PTh with an enhancement of various properties. On the basis of highest distribution coefficient values for Hg(II), the composite was also used for the preparation of Hg(II) selective membrane electrode. The electrode showed working concentration range of 1 × 10?1 to 1 × 10?7 with Nernstian slope of 29.29 mV per decade change in concentration and the electrode may be used for wide working pH range of 4–8 having quick response time about 23 s. The life of electrode is 4 months without any notable drift in potential. 相似文献
109.
110.