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排序方式: 共有83条查询结果,搜索用时 15 毫秒
1.
2.
The Floating Point Systems, Inc. Model 164 Attached Processor (FPS-164) is a high-speed, pipelined, parallel processor designed for large-scale scientific computation. Benchmark studies of operations common in quantum chemistry codes are discussed and the performance of the FPS-164 is compared with other commonly available computers. A complete system of electronic structure codes has been implemented on the FPS-164 using the Fortran-77 cross-compiler and calls to optimized vector and matrix routines. The conversion of a generalized valence bond (GVB ) code illustrates the strategy adopted to adapt Fortran codes to the FPS-164. A typical production example, a large scale (GVB ) and configuration interaction calculation on the vinyl radical, shows a net throughput equivalent to nearly nine VAX 11/780 computers. 相似文献
3.
In this study, we developed an analytical method for the enantioseparation of ofloxacin, using capillary electrophoresis with fluorescence detection. The optimum background electrolyte was obtained to be 60 mM hydroxylpropyl‐β‐cyclodextrin (HP‐β‐CD) in 50 mM phosphate buffer at pH 2.30. Under these conditions, the (+) and (‐) ofloxacin were completely separated, with the detection limit of 10 nM when the sample was prepared in deionized water. The linear ranges of levofloxacin in deionized water and untreated urine were 10?7 to 5 × 10?3 M with R2 = 0.9989 and 5 × 10?6to 5 × 10?3 M with R2 = 0.9943, respectively. We also applied this method to investigate the purity of a commercial drug. The results revealed that the ratio between (+)‐ofloxacin and (‐)‐ofloxacin (levofloxacin) was 99.9:0.1, and there is about 93 mg levofloxacin per tablet (200 mg). The concentration of levofloxacin in patient's urine was founded to be 7.9 × 10?4M, and the ratio between the two optical isomers was 99.3:0.7. 相似文献
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5.
Sanford TW Allshouse GO Marder BM Nash TJ Mock RC Spielman RB Seamen JF McGurn JS Jobe D Gilliland TL Vargas M Struve KW Stygar WA Douglas MR Matzen MK Hammer JH De Groot JS Eddleman JL Peterson DL Mosher D Whitney KG Thornhill JW Pulsifer PE Apruzese JP Maron Y 《Physical review letters》1996,77(25):5063-5066
6.
Frederick R. Kinder Jr. Jefferson Chin Michael J. Shapiro Kenneth W. Bair 《合成通讯》2013,43(13):2541-2548
Isodehydroilludin M was synthesized from carbonyl ylid 1,3-dipolar cycloaddition product that was further elaborated with an unusual PCC-mediated double oxidation reaction. 相似文献
7.
R. T. Olsson H. E. Bair V. Kuck A. Hale 《Journal of Thermal Analysis and Calorimetry》2004,76(2):367-377
Thin films of 3,4-epoxycyclohexylmethyl 3',4'-epoxycyclohexane carboxylate were UV irradiated (1.1 J cm-2) under isothermal conditions ranging from 0 to 50°C. Under these conditions the polymerization advanced quickly but only
to a conversion level of less than 10% before the reaction rate slowed by more than an order of magnitude. This drop off in
rate was not caused by the glass transition temperature, T
g, reaching or exceeding the reaction temperature, T
rxn, since the epoxide's T
g remained at least 40°C below T
rxn. Raising the sample temperature above 60°C caused a sharp increase in the conversion level. At 100°C conversion exceeds 80%
and the ultimate T
g approaches 190°C. The addition of 10 mass% 1,6-hexanediol, HD, to the epoxy caused the conversion at room temperature to
quintuple over the level obtained without the alcohol present. The heat liberated from this alcohol epoxy blend during cure
on a UV conveyor belt system caused the sample's temperature to increase by about 100°C above ambient whereas the epoxy alone
under these conditions only experienced a modest temperature rise of about 26°C. If the amount of HD in the blend is increased
above 10% the heat of reaction at 23°C decreases due to HD being trapped in a nonreactive crystalline phase. Boosting reaction
temperatures above 50°C melts the HD crystals and yields significantly improved conversion ratios. As the level of alcohol
blended with the epoxy is raised its ultimate T
g is lowered and when the concentration of alcohol in the blend nears 30 mass%T
g drops below room temperature.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
8.
Nonequilibrium molecular dynamics of a low-molecular-weight fluid (squalane) are compared with experimental measurements in both the linear (Newtonian) and nonlinear (non-Newtonian) regimes. The experimental and simulation data are shown to follow the same time-temperature superposition master curve. This represents the first comparison of the nonlinear rheology predicted by nonequilibrium molecular dynamics with experiment, and is thus the first experimental test of nonequilibrium molecular dynamics simulations in the nonlinear regime. 相似文献
9.
Keating KA Myers JD Pelton JG Bair RA Wemmer DE Ellis PD 《Journal of magnetic resonance (San Diego, Calif. : 1997)》2000,143(1):172-183
We have developed a "virtual NMR facility" (VNMRF) to enhance access to the NMR spectrometers in Pacific Northwest National Laboratory's Environmental Molecular Sciences Laboratory (EMSL). We use the term virtual facility to describe a real NMR facility made accessible via the Internet. The VNMRF combines secure remote operation of the EMSL's NMR spectrometers over the Internet with real-time videoconferencing, remotely controlled laboratory cameras, real-time computer display sharing, a Web-based electronic laboratory notebook, and other capabilities. Remote VNMRF users can see and converse with EMSL researchers, directly and securely control the EMSL spectrometers, and collaboratively analyze results. A customized Electronic Laboratory Notebook allows interactive Web-based access to group notes, experimental parameters, proposed molecular structures, and other aspects of a research project. This paper describes our experience developing a VNMRF and details the specific capabilities available through the EMSL VNMRF. We show how the VNMRF has evolved during a test project and present an evaluation of its impact in the EMSL and its potential as a model for other scientific facilities. All Collaboratory software used in the VNMRF is freely available from www.emsl.pnl.gov:2080/docs/collab. 相似文献
10.
An integral equation formulation for buoyancy-driven convection problems is developed and illustrated. Buoyancy-driven convection in a bounded cylindrical geometry with a free surface is studied for a range of aspect ratios and Nusselt numbers. The critical Rayleigh number, the nature of the cellular motion, and the heat transfer enhancement are computed using linear theory. Green's functions are used to convert the linear problem into linear Fredholm integral equations. Theorems are proved which establish the properties of the eigenvalues and eigenfunctions of the linear integral operator which appears in these equations. 相似文献