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11.
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R. Eggenhoffner F.G. Fumi C.S.N. Murthy 《Journal of Physics and Chemistry of Solids》1982,43(7):583-598
A comparative study is presented of various phenomenological potentials for the NaCl-type alkali halides-based on elastic and dielectric data and on a “combination” of the Born model with a deformable ion mode-reported in recent years by Catlow, Diller and Norgett, by Corish, Parker and Jacobs, by Sangster et al. and by Hardy and Karo. First a critical analysis is made of the models adopted by the various AA and of the procedures to determine the pertinent parameters, emphasizing the different, often crude approximations used and the thermodynamic inconsistencies present in them. The quality of the fits achieved, and of the predictions made with the different models is then discussed. Finally, one compares directly the resulting effective pair potentials for the short-range interactions cation-anion, anion-anion and cation-cation, as well as the various types of parameters (specifically the potential parameters (Born repulsive parameters and van der Waals coefficients) and the shell-model parameters). One finds that the effective short-range potentials for each pair interaction in a given salt reported by the various AA-taken as a whole-have a sizeable indeterminacy, due both to the Born repulsive and vdW contributions. 相似文献
13.
Gregory T. Linteris Valeri I. Babushok Peter B. Sunderland Fumi Takahashi Viswanath R. Katta Oliver Meier 《Proceedings of the Combustion Institute》2013,34(2):2683-2690
Several agents are under consideration to replace CF3Br for use in suppressing fires in aircraft cargo bays. In a Federal Aviation Administration (FAA) performance test simulating the explosion of an aerosol can, however, the replacements, when added at sub-inerting concentrations, have all been found to create higher pressure rise than with no agent, hence failing the test. Thermodynamic equilibrium calculations as well as perfectly-stirred reactor (PSR) simulations with detailed reaction kinetics, are performed for one of these agents, C6F12O (Novec 1230), to understand the reasons for the unexpected enhanced combustion rather than suppression. The high pressure rise with added agent is shown to depend on the amount of agent, and can only occur if a large fraction of the available oxidizer in the chamber is consumed, corresponding to stoichiometric proportions of fuel, oxygen, and agent. A kinetic model for the reaction of C6F12O in hydrocarbon–air flames has been developed. Stirred-reactor simulations predict that at higher agent loadings, the inhibition effectiveness of C6F12O is relatively insensitive to the overall stoichiometry, and the marginal inhibitory effect of the agent is greatly reduced, so that the mixture remains flammable over a wide range of conditions corresponding to those of the FAA test. The present findings are consistent with and support the earlier analyses for C2HF5 and CF3Br, which were also evaluated in the FAA test. 相似文献
14.
Barbara Fumić Marijana Zovko Končić Mario Jug 《Journal of inclusion phenomena and macrocyclic chemistry》2018,92(3-4):369-379
A novel sustainable and eco-friendly procedure simultaneously combining the use of ultrasound irradiation and hydroxypropyl-β-cyclodextrin (HPβCD) complexation was used to extract phytochemicals from Lotus corniculatus and to prepare flavonoid rich extract having potential as substrate reduction therapy of mucopolysaccharidosis type III (MPS III), a rare autosomal recessive lysosomal storage disorder. For that instance, Box-Behnken design and response surface methodology was employed to statistically assess the influence of HPβCD concentration, ultrasonic power, and extraction time on the total phenolic compounds, total flavonoids, total phenolic acids and radical scavenging activity (RSA) of the extracts prepared, chosen as the responses indicative of the product quality and performance. The potential of such optimised extract to modulate accumulation of gylcosoaminoglycans (GAGs) was evaluated on the fibroblast obtained from patients suffering from MPS type III. Optimized extract prepared by 45 min extraction using HPβCD at concentration of 20 mM and ultrasonic irradiation of 648 W was rich in flavonoids (1.36 mg/mL) and showed notable RSA of 1.04 mg/mL. Freeze-dried extract, at concentration of 3 and 6 µg/mL, reduced GAG levels in skin fibroblasts by 33.97 and 50.08%, respectively, without any toxic effects at given doses, showing a potential to be considered as a part of the substrate reduction therapy of MPS III. 相似文献
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16.
Masataka Hakamada Motohiro Yuasa Takashi Yoshida Fumi Hirashima Mamoru Mabuchi 《Applied Physics A: Materials Science & Processing》2014,114(4):1061-1066
ZnO deposited on nanoporous Au showed photocatalytic decomposition toward methyl orange under visible light, unlike ZnO sputtered on flat Au without a nanoporous structure. First-principles calculations suggested that the surface lattice disorder in nanoporous Au induced a band gap narrowing and a large built-in electric field in the adjacent ZnO, resulting in the visible-light photocatalytic response. 相似文献
17.
Eiichi Masumoto Hiroshi Maruoka Fumi Okabe Sho Nishida Ryoko Tomita Toshihiro Fujioka Kenji Yamagata 《Journal of heterocyclic chemistry》2012,49(4):893-899
A novel synthetic route to 4‐pyridazineacetic acids 10 – 12 has been achieved by the ring‐expansion reaction of N‐cyanomethylated 3‐pyrazoline‐4‐acetic acids 7 – 9 . 1H‐Pyrazole‐4‐acetic acids 1 – 3 were reacted with iodoacetonitrile in the presence of triethylamine in refluxing acetonitrile to give the corresponding C‐cyanomethylated 1H‐pyrazole‐4‐acetic acids 4 – 6 as major products together with N‐cyanomethylated 3‐pyrazoline‐4‐acetic acids 7 and 8 as minor products. On the other hand, reactions of 1 and 3 with chloroacetonitrile in the presence of triethylamine in refluxing chloroform afforded the corresponding N‐cyanomethylated 3‐pyrazoline‐4‐acetic acids 7 and 9 as major products. Thermal treatment of 7 – 9 with sodium hydride in N,N‐dimethylformamide caused ring expansion to yield the corresponding 4‐pyridazineacetic acids 10 – 12 . 相似文献
18.
Kenji Yamagata Fumi Okabe Hiroshi Maruoka Yoshinobu Tagawa 《Journal of heterocyclic chemistry》2005,42(4):543-549
The reaction of 2‐acylamino‐4,5‐dihydro‐3‐furancarbonitriles 1 with sodium iodide in N,N‐dimethyl‐formamide gave the corresponding 1‐acyl‐2‐oxo‐3‐pyrrolidinecarbonitriles 2 in good yields. Successive treatment of 1 with titanium(IV) chloride and potassium carbonate resulted in the formation of N‐acyl‐1‐cyanocyclopropanecarboxamides 4 . The same compounds 2 were also obtained by treatment of 4 with sodium iodide. The starting compounds 1 were synthesized by the reaction of 2‐amino‐4,5‐dihydro‐3‐furan‐carbonitrile with acyl chlorides in pyridine. 相似文献
19.
Kenji Yamagata Fumi Okabe Motoyoshi Yamazaki Yoshinobu Tagawa 《Monatshefte für Chemie / Chemical Monthly》2002,21(1):643-651
The reaction of 2-amino-4,5-dihydro-3-furancarboxamides with morpholine in the presence of acetic acid in pyridine or under
the influence of ammonium acetate gave the corresponding 3-diaminomethylene-4,5-dihydro-2(3H )-furanones; 4,5-dihydro-2-morpholino-3-furancarboxamides were not isolated. One of the former reacted with benzylamine to
give (E )- and (Z )-3-(amino-(benzylamino)-methylene)-4,5-dihydro-4-phenyl-2(3H )-furanones and 2-benzylamino-4,5-dihydro-4-phenyl-3-furancarboxamide. 相似文献
20.
Kenji Yamagata Fumi Okabe Motoyoshi Yamazaki 《Monatshefte für Chemie / Chemical Monthly》2001,132(6):721-729
Summary. The reaction of 4-amino-2,5-dihydro-2- and -5-methyl-3-thiophenecarbonitriles with α-diazocarbonyl compounds in the presence
of rhodium(II) acetate gave regioselectively 4-cyano-2H-thiopyrans (C2-S insertion) in moderate to good yields; 5-cyano-2H-thiopyrans (C5-S insertion) were not isolated. The starting compounds were synthesized by reaction of tetrahydro-2- and -5-methyl-4-oxo-3-thiophenecarbonitriles
with morpholine, piperidine, and pyrrolidine in the presence of formic acid in ethanol.
Received November 13, 2000. Accepted December 12, 2000 相似文献