蛋白质二级结构预测概率图模型的改进

蛋白质二级结构与蛋白质三级结构及蛋白质功能密切相关,是生物信息学研究的热点,其中概率图模型隐马尔可夫算法(HMM)是该领域研究的重要工具。但是在实际应用中,存在着HMM训练下溢、不同训练集的效果差异较大及参数优化困难等问题。对预测蛋白质二级结构时HMM遇到的训练下溢问题提出了改进方案;首次提出8-状态HMM来预测蛋白质二级结构,并且将参数B改进成为包含状态转移信息的三维参数;为了改进最优HMM模型的确定方法,用每个样本分别对初始HMM模型进行训练,得到一系列新的模型,然后对这些新模型的参数求均值,将求得的均值作为最优模型的参数。这些改进方法提高了HMM预测蛋白质二级结构的准确率,为HMM的进一步优化打下良好的基础。     

电喷汽油机燃用大比例含水乙醇汽油的试验

在一台JL368Q双燃料多点电喷发动机上进行台架试验,对比分析了3种含水乙醇汽油(E15W、E30W、E50W)的动力性、经济性和排放特性.结果表明:在汽油机结构及参数未做任何调整下,低速时,含水乙醇汽油的转距、功率和93#汽油基本相当,随着转速增大,E15W、E50W略低于93#汽油,E30W仍和汽油基本相当;油耗率E15W比汽油低大约0.35%,随着含醇量的增大,油耗率逐渐升高;3种乙醇汽油的NOx排放均略高于93#汽油,但CO的排放都低于93#汽油,E30W的CO排放在整个测试区间最优.随着含醇量的增加,HC排放能得到不断的改善.     

辽东湾地区古近系砂岩成岩作用与孔隙演化

辽东湾地区古近系砂岩储层为近岸水下扇、(扇)三角洲和浊积扇的长石砂岩和岩屑长石砂岩.岩石主要经历了压实、胶结、溶蚀和交代等成岩作用,溶蚀作用主要为有机质热成熟演化形成的有机酸和黏土矿物转化脱出的水对易溶物质的溶蚀.成岩阶段可分为早成岩A期,早成岩B期和中成岩A期.中成岩A期又分为中成岩A1亚期和A2亚期,中成岩A1亚期是溶蚀作用发生的主要时期.孔隙类型包括原生孔隙和次生孔隙,次生孔隙主要由碳酸盐胶结物、长石及部分岩屑溶蚀形成.次生孔隙在现今埋深2000～2500m的砂岩中最发育,其形成主要受成岩演化阶段控制.     

Potential release of hydrogen fluoride from domestic coal in endemic fluorosis area in Guizhou,China

Almost half of the total rural area of Guizhou Province and many regions within the 11 adjacent provinces in southwestern China have a long history(at least 70 years) of endemic fluorosis,including dental fluorosis and osteofluorosis along with its associated deformities and disabilities.Over decades of research,this specific type of endemic fluorosis has been defined as coal-burning fluorosis,which is distinct from drinking-water fluorosis.It is generally acknowledged that indoor burning and combustion of high-fluorine coal leads to food contamination,and fluorine then enters the human body.However,the exact chemical form of fluorine during its release and transfer to the body is still unknown.In the present study,21 domestic coal samples from outcrop and semi-outcrop coal collected in five villages with fluorosis were analyzed by time-of-flight secondary ion mass spectrometry(TOF-SIMS).The total mass fraction of sulfur in the samples ranged from 0.24%-5.58% and total fluorine content ranged 90.2-149.2 mg/kg.H3O+,H2SO4+ and HSO4-were detected in the samples by TOF-SIMS,which indicated that sulfuric acid hydrate(H2SO4.H2O) was present in the samples.F-was detected in all of these,which suggested the samples contain ionic fluorine compounds.Under certain circumstances,such as heating or burning,the prevalence and coexistence of the acid(H2SO4.H2O) and base(F-) would lead to a neutralization reaction producing volatile hydrogen fluoride(HF,bp = 19.5℃).This would be the chemical form of fluorine released from the coal.Further studies using HF and SO2 test tubes on headspace gas over coal samples heated to 200℃ in the laboratory and on headspace gas over stoves or chimney tops at rural residences confirmed the release of HF.     

Evaluation of humic acid removal by a flat submerged membrane photoreactor

A flat submerged membrane combined with a TiO 2 /UV photocatalytic reactor (FSMPR) was employed in batch mode to remove humic acid (HA). HA removal efficiency was characterized by UV 254 absorbance, UV-vis spectra, dissolved organic carbon (DOC) concentration, specific UV absorbance (SUVA), and trihalomethane formation potential (THMFP). The FSMPR process was effective in removing more than 86% of DOC and nearly 100% of UV 254 absorbance, while the THMFPs of samples were reduced to < 19 μ g/L after 150 min of treatment. In addition, changes in transmembrane pressure (TMP) with and without UV were evaluated; TiO 2 /UV was effective at controlling membrane fouling by HA. Analysis of the molecular weight (MW) distributions and three-dimensional excitation-emission matrix (EEM) fluorescence spectra of HAs revealed that the effectiveness in membrane fouling control is a result of changes in HA molecular characteristics. The TiO 2 /UV photocatalytic reactor caused the degradation of high MW, hydrophobic humic-like molecules to low MW, hydrophilic protein-like molecules, although this fraction was not completely removed during 150 min of treatment and was less responsible for membrane fouling.     

Emission inventories of primary particles and pollutant gases for China

Detailed high-resolution emission inventories of primary particles(PM2.5,BC and OC) and pollutant gases(SO2,NOx,NH3,CO and VOCs) for China in 2007 were constructed on the basis of the latest fuel consumption data,mostly at the county level,and from socio-economic statistics and data on fossil and biomass fuels obtained from government agencies.New emission factors reflecting local features were also used.The calculated emissions were 13.212 Mt PM2.5,1.4 Mt BC,2.946 Mt OC,31.584 Mt SO2,23.248 Mt NOx,16.017 Mt NH3,164.856 Mt CO and 35.464 Mt VOCs.The national and regional emissions were gridded with 0.5°× 0.5° resolution for use in air quality models.Larger emissions were found in eastern and central China than in western China.The emissions estimated here are roughly equal to those obtained in previous studies,but with different contributions from because of seasonal changes in residential heating and biomass combustion.Finally,uncertainties in inventories were analyzed.     

基于扫描电子显微镜的单根一维纳米材料原位场发射性能研究

基于扫描电子显微镜和纳米探针技术,展示了一维纳米材料原位场发射的测量方法和实例。实验以钨针尖为接收极,纳米材料为发射极,通过结合扫描电子显微镜的实时成像功能,纳米探针的精确操纵及电学测量技术以及激光辐照功能,系统研究了极间距离D、形貌变化、吸附气体和激光注入对单根多壁碳纳米管和氧化锌纳米线场发射性能的影响。结果表明,当D远小于纳米材料长度L的3倍时,D越小,开启场强和阈值场强越大,场发射性能越弱。此外,纳米线尖端曲率半径越大,场增强因子越小,场发射性能越弱。研究还发现O2的脱附和激光辐照有助于纳米材料场发射性能的提高。     

温室气体稳定目标下部门减排责任分解方法

为了探讨气候变化背景下温室气体排放权分摊机制这一研究难点,综述了温室气体减排责任分解方法的研究现状,遵循"共同但有区别的责任"思想并利用WRE稳定性廓线和IEA/SMP交通模型,开发了SMP-WRE模型。应用该模型建立了一种产业部门具体减排责任的分解方法,并以中国轻型车部门为例,展示了该方法的实现过程。结果表明:全球轻型车的基准排放是目标排放的2~4倍,说明轻型车部门实现450×10-6和550×10-6的CO2稳定水平难度很大。目标分解后的地区排放变化率欧美国家较小、中国较大,原因是欧美汽车市场规模饱和,而中国汽车正爆发式增加,排放增加不可避免。     

CO2排放约束下的广东省电力发展研究

为应对气候变化,我国承诺到2020年将单位GDP的CO2排放比2005年降低40 %～45%,广东省也有必要采取相应的减排措施.为此构建了广东省电力系统的能源技术模型以分析广东省电力的CO2排放和减排对策.应用模型分析了在三种减排约束下广东省至2020年电力的发展情景,以及相应的能源消费和CO2排放趋势.分析结果显示广东省电力部门至2020年合理的CO2减排目标可在将单位供电的CO2排放比2005年降低25%左右,主要减排措施包括:继续发展核电,核电装机的比例由2007年的5.8%提高到20%左右;关停200 MW以下小火电约8 000 MW;大力发展风电,风电装机比例由2007年的0.4%提高到10%以上;此外,还需适当发展天然气发电.     

10-羟基苯并喹啉锂配合物电子结构和光谱性质的理论研究

采用B3LYP和abinitio CIS方法在6-31G(d,p)水平上对10-羟基苯并喹啉锂配合物(LiBQ配合物)的基态和激发态的几何构型进行全优化.在基态和激发态的优化构型的基础上采用含时密度泛函理论(TD-DFT)的PCM模型计算配合物的吸收和发射光谱.计算得到的最大吸收和最大发射都是由于配体内电荷转移(ILCT)所致.计算结果表明配合物(LiBQ)是一种良好的发射蓝光的金属有机电致发光材料.