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51.
现代优化计算方法在蛋白质结构预测中的应用 总被引:2,自引:1,他引:1
现代优化计算方法在蛋白质结构预测中占有重要地位.简要地介绍了模拟退火算法,遗传算法,人工神经网络和图论算法在蛋白质结构预测中的应用.对国内外近年来应用这些算法,特别是在蛋白质构象搜索问题中,解决蛋白质结构预测的研究作了回顾,并分析、比较了这几种算法的效果和特点. 相似文献
52.
J. C. Raines J. P. Schmidt J. P. Burelbach H. K. Fauske 《Journal of Thermal Analysis and Calorimetry》2006,85(1):53-55
Hydrogen
peroxide is a very versatile oxidizing agent, and it is also environmentally
compatible considering that the products of its exothermic decomposition are
oxygen and water.When kept in a clean temperature-controlled environment,
the self-reaction (decomposition) rate is extremely low. However, it is well
known that even a small amount of contamination will dramatically increase
the reaction rate. This paper describes the use of the fast thermal activity
interpreter (FTAI) instrument to examine the chemical reactivity of commercially
available 50% hydrogen peroxide at two different temperatures (30 and 40°C)
both with and without contamination. The results show that at 30°C a small
amount of rust (330 ppm) increases the reaction rate of 50% hydrogen peroxide
by a factor of 50. When the temperature is increased to 40°C, the reaction
rate is further increased by almost a factor of four. The implication for
reactivity management is that at this contamination level most practical vessel
sizes would require emergency venting capability.
An evaluation
was then performed to determine the emergency venting requirement for the
safe transportation or storage of the contaminated hydrogen peroxide. It was
determined that for quantities of the material less than 5 gallons, conventional
breather vents would be sufficient to accommodate the gas evolved. However,
for larger quantities, a safety relief device would be needed. For example,
for a 400-gallon tote bin at 40°C the required minimum vent area is estimated
to be 4.3 in2, corresponding to a minimum vent
diameter of 2.3 inches. 相似文献
53.
A nanoscale
multivalent platinum drug based on a poly(amidoamine) [PAMAM] dendrimer (generation
4.5, carboxylate surface) has been synthesized and fully characterized using
a variety of spectroscopic, chromatographic and thermal methods. Treatment
of the dendrimer with an aqueous solution containing an excess diaquo(cis-1,2-diaminocyclohexane)platinum(II) produces
a conjugate containing approximately forty (diaminocyclohexane)platinum(II)
moieties at the surface of the dendrimer. This material undergoes smooth two-stage
thermal decomposition to provide residual platinum oxide reflecting the platinum
loading in the drug. 相似文献
54.
纳米颗粒悬浮液池内泡状沸腾的实验研究 总被引:7,自引:0,他引:7
本文对纳米颗粒悬浮液在平壁面上池内沸腾进行了实验研究。实验用的纳米粒子为26 nm的铁粉和13 nm的三氧化二铝纳米粉末,基液为去离子水。分别配成体积浓度为0.1%, 1%和2%的悬浮液。实验结果表明,纳米悬浮颗粒对液体沸腾换热过程的影响会随着纳米颗粒性质,颗粒浓度及热流密度大小的不同而出现不同的效果;加入纳米颗粒后, 对基液沸腾换热的影响存在着两个相反的作用机制,它们分别为:纳米颗粒增强了液体内部的热量迁移能力(热物性的影响)和改变了加热面的表面结构特性(加热面特性的影响)。 相似文献
55.
R. Jayakumar Y.‐S. Lee S. Nanjundan 《Journal of polymer science. Part A, Polymer chemistry》2003,41(18):2865-2878
The calcium salt of mono(hydroxyethoxyethyl)phthalate [Ca(HEEP)2] was synthesized by the reaction of diethylene glycol, phthalic anhydride, and calcium acetate. Calcium‐containing poly(urethane ether)s (PUEs) were synthesized by the reaction of hexamethylene diisocyanate (HMDI) or tolylene 2,4‐diisocyanate (TDI) with a mixture of Ca(HEEP)2 and poly(ethylene glycol) (PEG300 or PEG400) with di‐n‐butyltin dilaurate as a catalyst. A series of calcium‐containing PUEs of different compositions were synthesized with Ca(HEEP)2/PEG300 (or PEG400)/diisocyanate (HMDI or TDI) molar ratios of 2:2:4, 3:1:4, and 1:3:4 so that the coating properties of the PUEs could be studied. Blank PUEs without calcium‐containing ionic diols were also prepared by the reaction of PEG300 or PEG400 with HMDI or TDI. The PUEs were well characterized by Fourier transform infrared, 1H and 13C NMR, solid‐state cross‐polarity/magic‐angle‐spinning 13C NMR, viscosity, solubility, and X‐ray diffraction studies. The thermal properties of the polymers were also studied with thermogravimetric analysis and differential scanning calorimetry. The PUEs were applied as top coats on acrylic‐coated leather, and their physicomechanical properties were also studied. The coating properties of PUEs, such as the tensile strength, elongation at break, tear strength, water vapor permeability, flexing endurance, cold crack resistance, abrasion resistance, color fastness, and adhesive strength, were better than the standard values. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 2865–2878, 2003 相似文献
56.
The effect of the cation concentration, hydrolysis temperature, and composition in the CeO2–ZrO2 system on the direct precipitation of ceria–zirconia solid solutions and the structure of the precipitates from acidic aqueous solutions of (NH4)2Ce(NO3)6 and ZrOCl2 by hydrolysis under hydrothermal conditions were investigated. Nanometer-sized (8–10 nm) ceria–zirconia solid solution particles in a composition range of 0 to 60 mol% ZrO2 were directly precipitated from the solutions with total metal cation concentration less than 0.2 mol/dm3 by simultaneous thermal hydrolysis at 150–240°C. The crystalline phase of the precipitates gradually changed from cubic and/or tetragonal to monoclinic with increasing the cation concentration of the solution from 0.2 to 0.8 mol/dm3 at the starting composition of 50 mol% ZrO2 under hydrolysis condition of 150°C for 48 h, which was attributed to decrease in the supply of hydrolyzed Ce component caused by decrease in the hydrolysis ratio of (NH4)2Ce(NO3)6. Ceria–zirconia solid solutions containing large amount of ZrO2 maintained high specific surface area and small-sized crystallite after heat-treatment at 900–1000°C for 1 h. 相似文献
57.
Wenbing Hu Alexander Buzin Jar‐Shyong Lin Bernhard Wunderlich 《Journal of Polymer Science.Polymer Physics》2003,41(4):403-417
The annealing at 373 K of ultrastrong, gel‐spun polyethylene (PE) has been studied. At this temperature, the fibers show no significant shrinkage. Still, a significant decrease in the mechanical properties is observed. The fibers have been analyzed with differential scanning calorimetry (DSC), temperature‐modulated differential scanning calorimetry (TMDSC), atomic force microscopy (AFM), and small‐angle X‐ray scattering (SAXS). During the annealing, the glass transition of the intermediate phase is exceeded, as shown by DSC. When split for structure analysis by AFM, the annealed fibers undergo plastic deformation around the base fibrils instead of brittle fracture. The quasi‐isothermal TMDSC experiments are compared to the minor structural changes seen with SAXS and AFM. The loss of performance of the PE fibers at 373 K is suggested to be caused by the oriented intermediate phase, and not by major changes in the structure or morphology. The overall metastable, semicrystalline structure is shown by TMDSC to posses local regions that can melt reversibly. © 2003 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 403–417, 2003 相似文献
58.
C. Vaca‐Garcia G. Gozzelino W. G. Glasser M. E. Borredon 《Journal of Polymer Science.Polymer Physics》2003,41(3):281-288
The main transitions of cellulose fatty esters with different degrees of substitution (DSs) were investigated with dynamic mechanical thermal analysis. Two distinct main relaxations were observed in partially substituted cellulose esters (PSCEs). They were attributed to the glass‐transition temperature and to the chain local motion of the aliphatic substituents. The temperatures of both transitions decreased when DS or the number of carbon atoms (n) of the acyl substituent increased. Conversely, all the transitions of fully substituted cellulose esters occurred within a narrow temperature range, and they did not vary significantly with n. This phenomenon was explained by the formation of a crystalline phase of the fatty substituents. The presence of few residual OH groups in PSCEs was responsible for a large increase in the storage bending modulus, and it eliminated the effect of n on damping. © 2002 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 41: 281–288, 2003 相似文献
59.
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