从头计算分子动力学方法及其应用

从头计算分子动力学方法把密度泛函理论和分子动力学方法有机地结合起来，使电子的极化效应及化学键的本质均可用计算机分子模拟方法进行研究，是目前计算机模拟实验中最先进、最重要的方法之一。文章简述了从头计算分子动力学方法的基本原理，介绍了该方法在水、水溶液及其他氢键液体的结构与动力学研究中的应用。     

Coral community changes in response to a high sedimentation event: A case study in southern Hainan Island

A high sedimentation event caused by dredging and dumping of sediment was recorded on Xiaodonghai Reef in Yulin Bay,southern Hainan Island,China.Significantly high sedimentation and constant light shading were observed during the sediment dumping event(SD Event).Using long-term video transects,we quantified coral community changes and responses to the SD Event between 2008 and 2010.The SD Event caused severe coral mortality on Xiaodonghai Reef at a depth of 6 m,while corals at 3 m were less affected.Total live coral cover at 6 m decreased from 54.3% to 14.8%,and Diploastrea heliopora replaced Galaxea fascicularis as the dominant coral species at 6 and 9 m.The density of juvenile corals also declined after the SD Event,especially for the genera Galaxea and Platygyra.However,the density of juvenile Porites and Pocillopora spp.slightly increased.Monitoring for 11 months after the SD Event indicated no recovery of coral communities on Xiaodonghai Reef.Long-term video transect data also revealed that mean live coral cover dramatically declined,from 30.5% in 2008 to 9% in 2010,while the dominant corals in Yulin Bay shifted to more tolerant coral species,such as massive Porites spp.and D.heliopora.The rapid coral community degradation in Yulin Bay between 2008 and 2010 was probably caused by high sediment deposition resulting from intensive dredging and land-clearing activities.These results highlight the necessity for an integrated watershed management to control sediment deposition on near-shore coral reefs.     

Design study for the cascaded HGHG experiment based on the SDUV-FEL

Cascading stages of high-gain harmonic generation(HGHG) free electron laser(FEL) is a promising way to produce fully coherent X-ray radiation.As a test facility for modern FEL R&D,the Shanghai deep ultraviolet FEL(SDUV-FEL) is now under upgrading for the cascading two stages of HGHG experiment.Since the energy of the electron beam is as low as about 185 MeV after upgrade,the total harmonic number of this two stages HGHG is only 2×2,and the wavelength of the final radiation is 196.5 nm which is the 4th harmonic of the 786 nm seed laser.With help of three-dimensional simulation codes,design studies on the FEL physics for the cascaded HGHG experiment are present based on the parameters of the upgraded SDUV-FEL facility.It is found from the simulation results that the part of the electron beam which has been used in the first stage can still generate powerful radiation in the radiator of the second stage,and this radiation will be difficult to be separated from the radiation generated by the fresh part of the electron beam.To overcome this problem,a novel method based on the energy spectrum of the electron beam is proposed in this paper to demonstrate the "fresh bunch" technique.     

Degradation of the antibiotic sulfamonomethoxine sodium in aqueous solution by photo-Fenton oxidation

In this study, photo-Fenton oxidation was applied to degradation of sulfamonomethoxine sodium (SMMS) in aqueous solution. The operation parameters of pH, temperature, and concentrations of H2O2, Fe2+ and SMMS were investigated. The optimum conditions for the photo-Fenton process were determined as follows: [SMMS]=4.53 mg/L, pH 4.0, [H2O2]=0.49 mmol/L, [Fe2+]= 19.51 μmol/L and T=25°C. Under these conditions 98.5% of the SMMS degraded. The kinetics were also studied, and degradation of SMMS by the photo-Fenton process could be described by first-order kinetics. The apparent activation energy was calculated as 23.95 kJ/mol. Mineralization of the process was investigated by measuring the chemical oxygen demand (COD), and the COD decreased by 99% after 120 min. This process could be used as a pretreatment method for wastewater containing sulfamonomethoxine sodium.     

Fluorescence and sensitization performance of phenylene-vinylene-substituted polythiophene

A new kind of polythiophene derivative, Poly(3-{2-[4-(2-ethylhexyloxy)-phenyl]-vinyl}-2,2′-bithiophene) (PTh), was applied in dye-sensitized solar cell to extend the light response of nanocrystalline TiO2 electrode. UV-vis absorption and fluorescence spectra were employed to investigate the interaction of PTh with nanocrystalline TiO2. The absorption coefficient of the PTh was high in visible part of spec- trum, and the fluorescence emission of the PTh can be efficiently quenched by TiO2 nanoparticles ow- i...     

电子商务软件负载能力评估的实例分析

负载能力是表征电子商务软件性能的一项重要标准。负载能力的评价方法包括在线系统的数据统计和估算、程序测算、基于测试的评估方法等。其中，基于测试的评估方法越来越受到人们的重视。本文以一个小型电子商务系统为例，采用基于测试的评估方法进行了系统的负载能力分析。结果表明，对于以优化为目标的系统评估，可以在优化后采用逐步细化的负载测试方式得到最佳负载预测数据。同时，在负载能力的评估过程中，需要根据系统的主要功能来选择合理的评估指标。     

Late Miocene Red River submarine fan,northwestern South China Sea

A huge submarine fan is discovered through the research of the seismic and borehole data in the binding site of Yinggehai basin and Qiongdongnan basin in northwestern South China Sea.The fan,mainly formed during Late Miocene (Huangliu period) has an area over 10000 km 2 and maximum thickness of over 2000 m.It is characterized by a wedge-shaped oblique progradation configuration on the dip profile and a hummocky bidirectional progradation configuration on the strike profile.The core and Logging data from the well YC35-1-2 located in the front side of the fan indicate that sandy gravity flow deposits are predominant in lower Huangliu Formation and change to interbeds of sand and mud in upper Huangliu Formation.The fan is interpreted as a sand/mud-rich submarine fan in combination with the bathyal geological background of Huangliu period.A preliminary analysis of provenance indicates that neither the Guiren Uplift in the west nor the Hainan Uplift in the north can serve as the major provenance for the submarine fan.The provenance is considered to be from the Red River,based on the sedimentary facies study of the Huangliu Formation in Yinggehai basin.The fan is thus named as "Red River submarine fan".The Red River depositional system consists of the Red River submarine fan,the Red River delta,and associated submarine canyons.The discovery of the Red River submarine fan provides important information for the research of the uplift of Tibetan Plateau and the evolvement of Red River Fault Zone.Furthermore,it also points out a new direction for the deepwater hydrocarbon exploration in the northern South China Sea.     

液质联用分析四酚基乙烷产率的研究

以离子交换树脂为催化剂,苯酚与乙二醛为原料,合成了四酚基乙烷。采用高效液相色谱仪与质谱仪联用分析四酚基乙烷含量,建立了分析和计算四酚基乙烷产率的方法,研究了合成反应条件（酚醛比、反应时间）对四酚基乙烷产率的影响。结果表明,增加苯酚的用量,四酚基乙烷产率先提高后下降,当苯酚与乙二醛物质的量比为15∶1时产率达到31.14%（反应时间8h）;增加反应时间到32h,四酚基乙烷产率提高到78.80%,24h后产率提高变缓。     

A piezoelectric tracked vehicle with potential application to planetary exploration

A piezoelectric driving method for rover vehicles is proposed in this paper. Employing this method, a tracked vehicle driven by friction forces from a frame mounted with piezoelectric elements was developed. The vehicle is designed with no driver sprocket, no idler-wheel and no supporting bogie wheels, and the vehicle thus requires no lubrication and has potential application in planetary exploration. The frame consists of a pair of piezoelectric transducers. Each transducer comprises four annular parts jointed by beams adhered with piezoelectric ceramics. The tracks are set to the outer surface of the annular parts by means of track tension. Traveling rotating waves are generated by piezoelectric transducers in the annular parts, which generate microscopic elliptical motions at the interface of the tracks. The microscopic elliptical motions from the piezoelectric transducers drive the track vehicle to move. Finite elements analysis was carried out to verify the operation principle using commercial software ANSYS. Piezoelectric transducers were fabricated, assembled and tested to validate the concepts of the proposed rover vehicle and confirm the simulation results. A prototype vehicle with mass of 0.57 kg moves at a speed of 4.3 mm/s at a driving voltage of 250 V and operating frequency of 65.53 kHz.     

High-resolution climate change in mid-late Holocene on Tianchi Lake,Liupan Mountain in the Loess Plateau in central China and its significance

According to a core from Tianchi Lake, Liupan Mountain in Loess Plateau sediment, fossil pollen assemblages, magnetic suscep-tibility (MS) and color scale were measured based on reliable Abies leaf macrofossils radiocarbon chronology. We recovered a very good high-resolution mid-late Holocene climate change achieve for the transition area of the East Asia monsoon region and northwest arid region. The results show that the basic climate background was in agreement with the records from cave records in monsoon regions in eastern China. Besides, it shows more detailed records in abrupt climate change.