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41.
We present parallelization of a quantum-chemical tree-code for linear scaling computation of the Coulomb matrix. Equal time partition is used to load balance computation of the Coulomb matrix. Equal time partition is a measurement based algorithm for domain decomposition that exploits small variation of the density between self-consistent-field cycles to achieve load balance. Efficiency of the equal time partition is illustrated by several tests involving both finite and periodic systems. It is found that equal time partition is able to deliver 91%-98% efficiency with 128 processors in the most time consuming part of the Coulomb matrix calculation. The current parallel quantum chemical tree code is able to deliver 63%-81% overall efficiency on 128 processors with fine grained parallelism (less than two heavy atoms per processor). 相似文献
42.
Preparation and characterization of poly(propylene carbonate)/montmorillonite nanocomposites by solution intercalation 总被引:4,自引:0,他引:4
Poly(propylene carbonate) (PPC) is a new biodegradable aliphatic polycarbonate. However, the poor thermal stability and low glass transition temperatures (Tg) have limited its applications. To improve the thermal properties of PPC, organophilic montmorillonite (OMMT) was mixed with PPC by a solution intercalation method to produce nanocomposites. An intercalated-and-flocculated structure of PPC/OMMT nanocomposites was confirmed by X-ray diffraction (XRD) and transmission electron microscopy (TEM). The thermal and mechanical properties of PPC/OMMT nanocomposites were investigated by thermal gravimetric analysis (TGA), differential scanning calorimetric (DSC), and electronic tensile tester. Due to the nanometer-sized dispersion of layered silicate in polymer matrix, PPC/OMMT nanocomposites exhibit improved thermal and mechanical properties than pure PPC. When the OMMT content is 4 wt%, the PPC/OMMT nanocomposite shows the best thermal and mechanical properties. These results indicate that nanocomposition is an efficient and convenient method to improve the properties of PPC. 相似文献
43.
Physical and electrochemical characterizations of microwave-assisted polyol preparation of carbon-supported PtRu nanoparticles 总被引:9,自引:0,他引:9
Liu Z Lee JY Chen W Han M Gan LM 《Langmuir : the ACS journal of surfaces and colloids》2004,20(1):181-187
PtRu nanoparticles supported on Vulcan XC-72 carbon and carbon nanotubes were prepared by a microwave-assisted polyol process. The catalysts were characterized by transmission electron microscopy, X-ray diffraction, and X-ray photoelectron spectroscopy (XPS). The PtRu nanoparticles, which were uniformly dispersed on carbon, were 2-6 nm in diameter. All PtRu/C catalysts prepared as such displayed the characteristic diffraction peaks of a Pt face-centered cubic structure, excepting that the 2theta values were shifted to slightly higher values. XPS analysis revealed that the catalysts contained mostly Pt(0) and Ru(0), with traces of Pt(II), Pt(IV), and Ru(IV). The electro-oxidation of methanol was studied by cyclic voltammetry, linear sweep voltammetry, and chronoamperometry. It was found that both PtRu/C catalysts had high and more durable electrocatalytic activities for methanol oxidation than a comparative Pt/C catalyst. Preliminary data from a direct methanol fuel cell single stack test cell using the Vulcan-carbon-supported PtRu alloy as the anode catalyst showed high power density. 相似文献
44.
45.
The polymerization-induced phase-separation process of polyethersulfone (PES)-modified epoxy systems was monitored in situ continuously on a single sample throughout the entire curing process by using optical microscopes, time-resolved light scattering (TRLS), scanning electronic microscopes (SEM), and a rheometry instrument. At specific PES content a viscoelastic transformation process of phase inversion morphology to bicontinuous was found with an optical microscope. The rheological behavior during phase separation corresponds well with the morphology development. Light-scattering results monitoring the phase-separation process of systems with final phase inversion morphology show a typical exponential decay procedure of scattering vector qm. The characteristic relaxation time of phase separation can be described well by the WLF equation. 相似文献
46.
In a previous study we reported an efficient, accurate multiresolution solver for the Kohn-Sham self-consisitent field (KS-SCF) method for general polyatomic molecules. This study presents an efficient numerical algorithm to evalute Hartree-Fock (HF) exchange in the multiresolution SCF method to solve the HF equations. The algorithm employs fast integral convolution with the Poission kernel in the nonstandard form, screening the sparse multiwavelet representation to compute results of the integral operator only where required by the nonlocal exchange operator. Localized molecular obitals are used to attain near linear scaling. Results for atoms and molecules demonstrate reliable precision and speed. Calculations for small water clusters demonstrate a total cost to compute the HF exchange potential for all n(occ) occpuied MOs scaling as O(n(occ) (1.5)). 相似文献
47.
Zhenshan Jia Xiang Zhang Gaihong Zhang Shaohua Huang Hao Fang Xiangqing Hu Yuliang Li Prof. Liangbing Gan Prof. Shiwei Zhang Prof. Daoben Zhu Prof. 《化学:亚洲杂志》2007,2(2):290-300
The Cs‐symmetric fullerene chlorohydrin C60(Cl)(OH)(OOtBu)4 reacts with 4‐dimethylaminopyridine (DMAP) and 1,4‐diazabicyclo[2.2.2]octane (DABCO) to yield two isomers with the formula C60(O)(OOtBu)4 in good yields. These isomers differ with respect to the location of the epoxy functionality. The one from DMAP is Cs symmetric, whereas that from DABCO is C1 symmetric with the epoxy group on the central pentagon. Two different mechanisms are proposed to explain the chemoselectivity of these reactions. The reaction with DMAP involves single‐electron transfer as the key step; DMAP acts as the electron donor. A combination of an oxygen‐atom shift and SN2′′ processes (boomerang substitution) are responsible for the formation of isomer with DACBO. Various related reactions support the proposed mechanisms. The structures of new fullerene derivatives were determined by spectroscopy, single‐crystal X‐ray analysis, and chemical correlation experiments. 相似文献
48.
W. M. Lin C. R. Huang S. F. Gan H. Noller 《Reaction Kinetics and Catalysis Letters》1989,39(1):207-212
The distribution of components in the HG-1 ammonia catalyst promoted by rare earth oxide (successfully developed by the authors) was analyzed by electron microprobe photography. The results enable us to explain the effect of additives upon the activity as well as the remarkably high lifetime of catalyst.
HG-1, ( ) , . , .相似文献
49.
L. M. Gan C. H. Chew J. H. Lim K. C. Lee L. H. Gan 《Colloid and polymer science》1994,272(9):1082-1089
The polymerization of styrene in ternary microemulsions stabilized by the cationic surfactant tetradecyltrimethylammonium bromide was studied as a function of concentrations of water-soluble (potassium persulfate, KPS) and oil-soluble (AIBN) initiators. At a particular molar ratio of the initiators, similar maximum rates of polymerization can be achieved from using both types of the initiators. In addition, both initiated systems produced microlatexes with similar hydrodynamic radius, number of polymer particles, molecular weight of polystyrene and number of polymer chain per latex particle. But the dependencies of these latex parameters on concentrations of KPS and AIBN may not be the same. The polymerization mechanism appears to be similar, irrespective of using KPS or AIBN. It is discussed in terms of effective radicals produced for the polymerization. While the different dependencies of some latex parameters on concentrations of the initiators are attributed to the different efficiencies of the initiators in producing effective radicals. 相似文献
50.
Tonggang Jiu Yongjun Li Haiyang Gan Yuliang Li Huibiao Liu Shu Wang Weidong Zhou Chunru Wang Xiaofang Li Xiaofeng Liu Daoben Zhu 《Tetrahedron》2007,63(1):232-240
The oligo(p-phenylene vinylene)-porphyrin-oligo(p-phenylene vinylene) (P-OPVn, n=2, 4, where n is the number of phenyl rings) and the complex with Zn2+ based on P-OPVn were synthesized for investigating their photophysical properties via UV-vis, voltammetry, steady-state and time-resolved fluorescence spectra. In these molecules two OPV moieties as energy donors were linked to porphyrin center by virtue of Wittig reaction. The detailed studies of photophysical properties indicate that OPV group can act as an antenna unit for effective intramolecular energy transfer. 相似文献