Vapor-Liquid Equilibrium of 1-butanol-Alkanes System by Molecular Simulation

用Gibbs系综的Monte Carlo法模拟了正丁醇。正己烷和正丁醇-正庚烷体系的气液相平衡。在恒定压力0.496 6 MPa、0.294 0 MPa和0.1 MPa下,分别采用恒温恒压的Gibbs系综(NPT-Gibbs)模拟了不同温度下的气液相平衡。计算结果表明,模拟的数据比较准确,在一定温度范围内与实验结果吻合。The Vapor-Liquid equilibrium of 1-butanol/hexane and 1-butanol/heptane was measured by using Gibbs ensemble.The equilibrium data were obtained by the N-PT-Gibbs at the pressures of 0.4966 MPa,0.2940 MPa and 0.1 MPa.Comparing to the experimental data,the simulation results were quite good in some temperature range.国家自然科学基金(50573063);; 高等学校博士点专项基金(20050384013

原绿球藻病毒研究进展——从多样性到生物地球化学过程

原绿球藻(Prochlorococcus)是地球上体积最小、丰度最高的光合自养生物.作为贫营养海区及大洋的优势微生物类群,原绿球藻是海洋初级生产力的重要组成部分和碳循环的重要贡献者.病毒对原绿球藻的生长、碳固定、进化、环境适应及生物地球化学意义等方面具有重要的影响.文章综述了原绿球藻病毒研究在研究方法、遗传多样性及其与宿主相互关系方面的研究成果,分析了原绿球藻病毒潜在的生物地球化学作用,并提出了研究展望,为海洋病毒及碳循环研究提供参考.青岛海洋科学与技术国家实验室开放基金项目(编号:QNLM2016ORP0303);;国家自然科学基金项目(批准号:41522603、91428308);;中国海洋石油总公司“渤海海洋碳汇时间序列观测”项目(编号:CNOOC-KJ125FZDXM00TJ001-2014);;“南海西部海洋碳汇时间序列观测”项目(编号:CNOOC-KJ12FZDXM00ZJ001-2014)资

Molecular simulation of transport behavior of penetrant through silicon-containing polymers

选择PCFF和COMPASS分子力场对橡胶态聚合物PDMS和玻璃态聚合物PS1体系进行模拟。COMPASS力场模拟得到的体系密度,O2和N2在PDMS与PS1中扩散系数更接近实验值。在模型大小一定时,Group-based求和法中截断距离越长,耗用机时越长,但对计算结果改进不大;截断距离为1.3nm时计算结果最好。Ewald方法耗时多而对计算结果却无明显改进。体系大小对扩散系数的计算值影响甚微。体积越小的分子,在聚合物中运动的范围越大,扩散系数越大。氧气和氮气分子在PDMS与PS1中运动轨迹不同,在PS1中氧气运动范围远大于氮气,而在PDMS中氧气运动范围稍大于氮气。小分子运动轨迹基本与聚合物自由体积分布对应,自由体积分数大,扩散系数也大。PCFF and COMPASS force fields were used to describe PDMS and PS1 polymeric systems and to estimate the diffusion coefficient of N2 and O2 through the PDMS and PS1 matrices at 298 K by molecular dynamics simulation.It was found that the COMPASS force field was better in describing the transport behavior of the penetrants.The calculated densities after refinement were in good agreement with the experimental results.The group-based and Ewald summation skills were used to estimate the non-bonded interaction between atoms.Calculation using the Ewald summation method took much longer time without bringing in obvious improvement in density estimation.Various cut-offs in using the group-based summation method did not produce densities with much difference, and the cut-off of 1.3 nm was the best.Two types of diffusions of the small molecules in the polymers were discussed.The diffusion of O2 and N2 in PDMS could be transformed from anomalous to normal motion in 30 ps; while their diffusion in PS1 would take 300 ps transforming from anomalous to normal state.The trajectories of diffusion of N2 and O2 in PDMS or PS1 were different.The motion area of O2 in the PS1 was much larger than N2; however, the former in the PDMS matrix was only slightly larger than the latter.The diffusions of O2 and N2 in the PDMS and PS1 were consistent with the free volumes of polymers.国家自然科学基金项目(50573063);; 高等学校博士点专项基金项目(20050384013)。~

一种新型玻璃萃取装置

本文介绍了一种新的、简便易行的玻璃萃取装置。与常规分液漏斗相比，该装置操作省时省力、无漏、重现性好。用于分光光度法测定挥发性酚时，重现性较现有方法大为改善

Experimental studies on treating humid acid solution by photocatalytic oxidation

以腐殖酸类物质作为废水中有机物的代表,研究了水体中腐殖酸在纳米TIO2颗粒上的吸附行为及以此为催化剂对水中腐殖酸进行的光催化氧化行为。考察了不同催化剂质量浓度、初始PH值、腐殖酸初始质量浓度等因素对腐殖酸去除率的影响。结果表明:腐殖酸在TIO2颗粒上的平衡吸附量对溶液的初始PH值依赖性很小;初始PH值降低、腐殖酸初始质量浓度减小,均能显著提高腐殖酸的去除率。同时将光催化氧化与单纯紫外线照射的去除率作对比,光催化氧化法明显优于单纯紫外线照射。Humid acid(HA) is the representation of organic matter in wastewater.The behaviors of adsorption and photocatalytic oxidation of HA in water on TiO2 particles were studied.The effects of different factors on removal of HA from water were investigated,such as mass concentration of catalyst,initial value of pH,initial mass concentration of HA,etc.The results show that the adsorption amount of HA in balance on TiO2 particles is independent of initial pH value of the solution.The removal efficiency of HA is improved greatly with the decreasing of initial pH value and initial mass concentration of HA.Comparing the removal efficiency of photocatalytic oxidation with that of ultraviolet radiation alone,the photocatalytic oxidation is better than ultraviolet radiation alone.厦门大学人才引进基金项目(0000X071C1

Preparation and permeation characteristics of novel PVA/APTEOS hybrid membranes

采用溶胶-凝胶法制备了聚乙烯醇(PVA)/γ-氨丙基三乙氧基硅氧烷(APTEOS)有机/无机杂化膜。用FTIR和XRD对杂化膜进行了表征。测定了膜在乙醇/水溶液中的溶胀行为。考察了杂化膜对85%(质量)的乙醇/水溶液的渗透蒸发分离性能。加入APTEOS降低了PVA的结晶度,有效控制了膜的溶胀,呈现出优良的分离性能。随着APTEOS含量的增加,杂化膜的选择性急剧增加,在5.0%(质量)时达到最大值;同时膜的渗透通量迅速增加。解决了PVA膜trade-off效应。Novel organic-inorganic hybrid membranes were prepared through sol-gel reaction of poly(vinyl alcohol)(PVA)with γ-aminopropyl-triethoxysilane(APTEOS).The resulting membranes were characterized with Fourier transform infrared spectroscopy and wide-angle X-ray diffraction.The swelling degree of PVA and PVA/APTEOS hybrid membranes in water/ethanol mixture was determined.The pervaporation performance was investigated by separation of water/ethanol mixture at 50℃.The effect of APTEOS content on the pervaporation performance was studied.The decrease in swelling degree with increasing APTEOS content was due to the formation of hydrogen and covalent bonds in the membrane matrix.The crystalline region of PVA decreased with increasing APTEOS content.The separation factor for water increased,and then decreased when APTEOS content was more than 5.0%(mass).The hybrid membrane containing 5.0%(mass) APTEOS exhibited the highest separation factor.However the permeation rate increased remarkably with increasing APTEOS content.The trade-off relation of the PVA membrane was solved,and the PVA/APTEOS hybrid membranes showed high pervaporation properties.国家自然科学基金项目(50573063);; 高等学校博士点专项基金(20050384013)~

Permeation and characterization of TiO_2/PVA hybrid membranes

通过纳米TiO2粒子填充改性制备了新型TiO2/PVA杂化膜。红外光谱表明纳米TiO2表面的羟基与聚乙烯醇(PVA)链上的羟基存在较强的氢键作用。扫描电镜显示当TiO2的质量分数低于1.5%时,在PVA中分散均匀。X射线衍射显示纳米TiO2的加入降低了膜的结晶度。通过对含水质量分数低于20%的水/乙醇体系的脱水研究了该杂化膜的渗透性能,考察了TiO2粒子填充量、料液质量分数和温度与膜分离性能之间的关系。渗透通量J随着TiO2、水质量分数和温度的升高而增加,分离因子随着温度和水质量分数的升高而下降,在TiO2质量分数为1.5%时分离因子达到最佳值。40℃下分离质量分数85%的乙醇水溶液,分离因子可达1 590,渗透通量为0.049kg/(m2.h)。Novel nanometer-sized TiO2 filled polyvinyl alcohol(PVA) membranes were prepared.Fourier transform infrared(FTIR) indicates that there is a strong hydrogen-bond interaction between PVA and TiO2.Scanning electron microscope(SEM) shows that TiO2 particles are well distributed in the membrane matrix when TiO2 mass fraction is less than 1.5%.X-ray diffraction(XRD) reveals that the crystallinity of the hybrid membrane is lower than that of the PVA membrane.The permeation properties of the membrane was studied through the dehydration of water/ethanol system,of which water mass fraction is less than 20%,and the effects of TiO2 mass fraction,feed water mass fraction and temperature on the permeation properties of the membrane were investigated.The results show that the permeation flux J increases with increasing TiO2 mass fraction,feed water mass fraction and temperature.Meanwhile,the separation factor α decreases with increasing the feed water mass fraction and temperature.Separation factor arrives at an optimal value when TiO2 mass fraction is 1.5%.The separation factor and permeation flux reach 1 590 and 0.049 kg/(m2·h) respectively for the separation of mass fraction 85% ethanol/water solution at 40 ℃.国家自然科学基金资助项目(50573063);; 教育部新世纪优秀人才支持计划资助项

交联型聚芳醚基阴离子交换膜的制备及性能研究

燃料电池由于能量转化率高、环境友好等优点,是最具应用前景的能量转化装置之一。阴离子交换膜作为燃料电池的核心部件,仍存在低电导、高溶胀等问题.这里,通过设计聚芳醚结构使其侧链末端含有碳碳双键,在Grubbs二代催化剂作用下进行烯烃复分解反应接枝离子基团,利用剩余不饱和双键在高温下的交联反应,制备出交联型聚芳醚基阴离子交换膜.由于亲水性侧链与疏水性主链的不兼容性,使膜内形成了有利于离子传输的微相分离结构,交联膜的最高电导率达到81.1mS/cm(80℃).此外,交联结构能有效地抑制膜的溶胀,交联膜C-FPAE-PH-1.5在30℃下的溶胀率仅为7.51%,表现出优异尺寸稳定性.C-FPAE-PH-1.5膜在60℃下1mol/L KOH水溶液中浸泡360h后,保留了93.1%的电导率,表现出优异的耐碱性能.国家自然科学基金(21576226

PREPARATION AND CHARACTERIZATION of FeMo CofACTORS CONTAINING SINGLE AND DOUBLE Mo FROM NITROGENASE

固氮酶单、双钼铁钼辅基的制备与n-甲基甲酰胺碱度有关.质子激发X射线发射光谱和电感耦合等离子体发射光谱分析技术测定单、双钼铁钼辅基的钼铁流元素组成比值均为1∶6∶6.在紫外可见光谱区内，单、双钼铁钼辅基均无特征吸收峰，不含高柠檬酸盐。Preparation of FeMo cofactors containing single and double Mo was related with basicity of N-methylFormamide.The mininal elemental composition of FeMo cofactor containing single and double Mo was Found to be Mo: 6Fe: 6S by using inductively coupled plasma and proton induced X-ray emission analytical technique.F6Mo cofsctors containing single and double Mo showed Featureless absorbence peak in the ultraviolet and visible spectral range and did not contain homocitrate.国家自然科学基金;国家教委回国留学人员基

白令海鱼类分类多样性及鱼类区系研究

根据FishBase、Global Species等数据库中的鱼类物种资料,结合中国第四次北极科学考察在白令海的鱼类调查数据,运用分类多样性方法分析了白令海鱼类的分类多样性水平及其区系特征。结果表明:数据库记录白令海鱼类359种,中国第四次北极科学考察在白令海捕获鱼类31种;白令海与阿拉斯加湾鱼类相似性系数最高;白令海鱼类分类阶元包含指数(TINCLi)分别为目级阶元(2.90、8.86、16.48)、科级阶元(3.05、5.67)、属级阶元(1.80),平均分类差异指数△~+为62.7,分类差异变异指数∧~+为185.0;白令海鱼类组成可以分为3个区系。随着全球气候变化导致白令海海域的冷水团北移和海水表面温度上升,部分鱼类持续性北移可能是白令海的鱼类物种组成结构改变的主要原因。国家自然科学基金项目(41876176);;南北极环境综合考察与评估专项(CHINARE2012 2016);;国家海洋局第三海洋研究所基本科研业务费专项(海三科2016011;2018010)资助~