Viscous-flow properties and viscosity-average molecular mass of orange peel pectin

The viscous-flow properties of pectin from the residue of orange peel after extraction of essential oil and flavonoid were studied and the viscosity-average molecular mass(Mv,ave) of this kind of pectin was determined.Experimental results show that Arrhenius viscous-flow equation can be applied to describing the effect of temperature on viscosity of this kind of orange peel pectin solutions with the average viscous-flow activation energy being 17.91 kJ/mol(depending on the concentration).Neither power equation,η =K1 cA1,nor exponential equation,η=K2exp(A2c) can describe the effect of concentration on viscosity of this kind of orange peel pectin solutions well.However,it seems that exponential equation model is more suitable to describe their relation due to its higher linear correlation coefficient.Schulz-Blaschke equation can be used to calculate the intrinsic viscosity of this kind of orange peel pectin.The Mv,ave of the orange peel pectin is 1.65×105 g/mol.

Controlled thermally-driven mass transport in carbon nanotubes using carbon hoops

Controlling mass transportation using intrinsic mechanisms is a challenging topic in nanotechnology.Herein,we employ molecular dynamics simulations to investigate the mass transport inside carbon nanotubes(CNT)with temperature gradients,specifically the effects of adding a static carbon hoop to the outside of a CNT on the transport of a nanomotor inside the CNT.We reveal that the underlying mechanism is the uneven potential energy created by the hoops,i.e.,the hoop outside the CNT forms potential energy barriers or wells that affect mass transport inside the CNT.This fundamental control of directional mass transportation may lead to promising routes for nanoscale actuation and energy conversion.

CHARACTERIZATION OF MOLECULAR MASS OF SIX WATER-SOLUBLE POLYSACCHARIDE -PROTEIN COMPLEXES FROM GANODERMA TSUGAE MYCELIUM

Six water-soluble polysaccharide-protein complexes coded as GM1, GM2, GM3, GM4, GM5 and GM6 wereisolated from the mycelium of Ganoderma tsugae by extracting with 0.2 mol/L phosphate buffer solution at 25, 40 and80℃, water at 120℃, 0.5 mol/L aqueous NaOH solution at 25 and 65℃, consecutively. Their chemical components wereanalyzed by using IR, GC, HPLC and ^(13)C-NMR, and some new results were obtained. The four samples GM1, GM2, GM3and GM4 are heteropolysaccharide-prote in complexes, in which, α- (1→3) linked D-glucose is the major monosaccharidewhile galactose, mannose and ribose are the secondary ones. GM5 and GM6 are β-(1→3)-D-glucan-protein complexes. Theprotein content increased from 32% to 69% with the progress of isolation. Weight-average molecu1ar mass M_w and theintrinsic viscosity [η] of the GM samples in 0.5 mol/L aqueous NaCl solution at 25℃ were measured systematically by laserlight scartering (LLS), size exclusion chromatography (SEC) combined with LLS, and viscometry. The M_w of GM1 to GM6are 35.5, 46.8, 58.9, 41.6, 3.3 and 22.0×10~4, respectively. The conformation and molecular mass of the two fractions of sample GM5 were characterized satisfactorily by SEC-LLS without further fractionation.

Preparation of high viscosity average molecular mass poly-L-lactide

Poly-L-lactide(PLLA) was synthesized by ring-opening polymerization from high purity L-lactide with tin octoate as initiator, and characterized by means of infrared, and 1H-nuclear magnetic resonance. The influences of initiator concentration, polymerization temperature and polymerization time on the viscosity average molecular mass of PLLA were investigated. The effects of different purification methods on the concentration of initiator and viscosity average molecular mass were also studied. PLLA with a viscosity average molecular mass of about 50.5×104 was obtained when polymerization was conducted for 24 h at 140 ℃ with the molar ratio of monomer to purification initator being 12 000. After purification, the concentration of tin octoate decreases; however, the effect of different purification methods on the viscosity average molecular mass of PLLA is different, and the obtained PLLA is a typical amorphous polymeric material. The crystallinity of PLLA decreases with the increase of viscosity average molecular mass.

Identification of Intermediates in Pyridine Pyrolysis with Molecular-beam Mass Spectrometry and Tunable Synchrotron VUV Photoionization

pyridine (在氩的 5.26% pyridine ) 的热分解与悦耳的同步加速器真空被执行在温度的紫外光电游离和分子横梁的集体 spectrometry 技术在 267 Pa 1255 1765 K 变化。大约 20 个产品和中介，包含主要种类 H 2, HCN ， C 2 H 2, C 5 H 3 N ， C 4 H 2,和 C 3 H 3 N ，被光电游离团系列的近阀值的大小识别，他们的鼹鼠部分 vs.temperatures 被估计。主要反应小径基于试验性的观察被分析。

Determination of Molecular Mass of Strong Acids by Differential Temperature Model (DTM) Using H₃PO₄and HBF₄for Classical Demonstration

A new chemical hypothesis based on the differential temperature model (DTM) for estimation of molecular masses of some strong acids (H2SO4, HNO3 and HCl) in solutions have previously been propounded and tested theoretically and analytically by the author. The results were published in the Bulletin of Pure and Applied Sciences–Chemistry in 2012. The changes in temperature following various dilutions of the acids were found to be proportional to their molecular properties. The new chemical hypothesis and model is hereby tested on H3PO4 and HBF4 and their exact molecular masses have been evaluated analytically and theoretically. The validity of the hypothesis and the model is hereby presented for chemical proof and adoption to theory by chemists.

Molecular Probes in Tandem Electrospray Ionization Mass Spectrometry: Application to Tracing Chemical Changes of Specific Phospholipid Molecular Species

New ionization and detection techniques in mass spectrometry have been successfully applied for efficient analyses of complex biological systems. It is, however, still difficult to trace structural changes of a specific molecular species in such systems. In the present study, a molecular probe strategy in combination with tandem electrospray ionization mass spectrometry has been examined using synthetic deuterium-labeled phosphatidylcholine hydroperoxide (PC-OOH/D3) and ethyl-labeled phosphatidylcholine having docosahexaenoic acid side chain (DHA-PC/Et). Administration of a mixture of PC-OOH/D3 and DHA-PC/Et to human blood and human skin surface, followed by extraction and analysis with collision-induced tandem electrospray ionization mass spectrometry demonstrated that metabolites of both molecular probes can be detected simultaneously with strict selectivity. The present method is also found to be useful in tracing chemical changes of the unstable docosahexaenoyl group on the surface of processed fish. The activity of phospholipase A2 can also be assessed using a phospholipid molecular probe with a linoleoyl and a deuteriomethyl group via selective detection of the lyso-phospholipid product by mass spectrometry. The advantage of the present method is that no chromatographic separation is required and analysis can be performed under strictly the same condition for different molecular probes, affording multiple data by one experiment. The present strategy may be useful for tracing time-dependent phenomena in dynamic phospholipid biochemistry, and can be widely used for any biological and food systems.

Friction and wear properties of ultra-high molecular mass polyethylene reinforced with Al2O3 nano-particle

The ultra-high molecular mass polyethylene (UHMMPE) as an artificial joint acetabular material was filled with nano-powder of Al2O3 of various mass fractions. The effect of Al2O3 mass fraction on the hardness, wetting property and tribological properties of the Al2O3-UHMMPE composites under dry friction sliding against both stainless steel and Ti-6Al-4V alloy was investigated. The morphologies of the worn surfaces of composites were observed with optical microscope. The results show that, wetting property and wear resistance of the composites are improved by filling Al2O3, while the friction coefficient is decreased largely under dry friction as compared with that of the unfilled UHMMPE. This is attributed to the reinforcing function of the nano-powder of Al2O3 in the composites. The wear of UHMMPE is dominated by plowing, plastic deformation and fatigue wear; while the Al2O3-UHMMPE composites are characterized by the mild fatigue wear.

Star Formation in Magnetized, Turbulent and Rotating Molecular Cloud: The Critical Mass

In this paper, we present the critical mass of magnetized, turbulent and rotating star-forming molecular cloud core (MCc) in the presence of magnetic tension. The critical mass of star-forming magnetized cloud is influenced by the magnetic tension, magnetic pressure and other pressures. Applying the method of theoretical modelling by taking into account the basic equations and assumptions, we formulate the critical mass of magnetized MCc in different cases. Accordingly, the minimum critical masses we find in both cases are different. Energy due to magnetic tension significantly triggers the collapse at relatively larger radius of the core. The model shows that when the initial radius of the parent cloud (Ro) is larger than that of collapsing core radius (Rcore) the magnetic tension also has the larger radius of curvature, so it plays a significant role in supporting gravity to collapse the core. The results indicate gravity without magnetic tension may not overcome magnetic pressure, turbulence pressure and pressure due to rotation. This shows the critical mass of MCc for the collapse depends on the tension force that magnetic field lines apply on the envelope. We conclude that if there is magnetic pressure in star-forming MCc, there is also unavoidable magnetic tension, which triggers the collapse of the core. If there is no magnetic tension, the magnetized MCc needs relatively larger mass and higher density within the small size to collapse.

Star Formation in Self-Gravitating Molecular Cloud: The Critical Mass and the Core Accretion Rate

Understanding how stars form in molecular clouds is one of the ongoing research areas in astrophysics. Star formation is the fundamental process to which our current understanding remains incomplete due to the complexity of the physics that drives their formation within molecular clouds. In this article theoretical modelling of the lowest possible mass of the cloud needed for collapse and the core accretion rate has been presented for the molecular cloud collapsing under its gravity. In many of previous studies the critical mass of star forming cloud under its gravity has been modelled using kinetic energy and gravitational potential energy. However, we test the effect of thermodynamic efficiency factor together with other physical processes in describing the critical mass, and controlling or triggering the rate of mass falling onto the central core. Assuming that, the ratio of radiation luminosity to gravitational energy released per unit time of the collapsing MC is less than unity. Following this conceptual framework we have formulated the critical mass and the core accretion rate of the self-gravitating molecular cloud.

Mechanism investigation of steam flooding heavy oil by comprehensive molecular characterization

Steam flooding is a widely used technique to enhance oil recovery of heavy oil.Thermal viscosity reduction and distillation effect are considered as two main displacement mechanisms in steam flooding process.However,the molecular composition understanding and contribution for oil production are still unclear.In this study,the composition analysis of the heavy oil was investigated in the core scale steam flooding process with the temperature from 120 to 280℃.The crude oil,produced oils and residual oils were characterized comprehensively by gas chromatography and high-resolution mass spectrometry.It is found that steam flooding preferentially extracts aromatics and remains more resins in the residual oil.Viscosity reduction is the dominant mechanism when steam is injected at a low temperature.Large molecular heteroatoms with high carbon number and high double bond equivalent(DBE)are eluted into the produced oil,while compounds with low carbon number and low DBE are remained in the residual oil.As the steam temperature rises,the increased distillation effect results in the extraction of light hydrocarbons from the residual oil to the produced oil.More small heteroatoms with low carbon number and low DBE enter into the produced oil,especially in the none water cut stage.The compositional difference of produced oils is characterized in DBE versus carbon number distribution of the N and O containing compound classes.This work uses a variety of composition analysis methods to clarify the steam flooding mechanism and provides a novel understanding of steam flooding mechanisms with various temperatures and production stages from the molecular perspective.

三七治疗骨关节炎机制:基于UHPLC-QE-MS、网络药理学及分子动力学模拟

背景:课题组前期研究发现三七能够修复骨细胞的形态结构,对于治疗骨关节炎具有良好的应用前景,但目前对于三七的具体作用机制尚不清楚。目的:采用超高效液相色谱-四极杆-静电场轨道阱串联质谱(ultra-high performance liquid chromatography-Q exactive-mass spectrometry,UHPLC-QE-MS)技术鉴定三七的主要成分,并结合网络药理学、分子对接和分子动力学模拟探究三七治疗骨关节炎的作用机制。方法:利用UHPLC-QE-MS技术鉴定三七的主要成分后,运用TCMSP数据库筛选活性成分,通过TCMSP和Uniprot数据库查找活性成分靶点,通过疾病数据库筛选骨关节炎靶点。在药物靶点与疾病靶点取交集后,导入STRING数据库和Cytoscape软件构建蛋白互作网络筛选关键靶点,通过“活性成分-作用靶点”网络筛选关键活性成分。再对关键靶点进行富集分析,并对关键活性成分和关键靶点进行分子对接验证,最后选取结合能最低的结果进行分子动力学模拟。结果与结论:①在三七溶液中共鉴定出57种活性成分,成分靶点与疾病靶点交集50个,关键活性成分5个(槲皮素、熊脱氧胆酸、山奈酚、柚皮素和红藻氨酸),关键靶点5个(白细胞介素6、基质金属蛋白酶9、白细胞介素1β、白蛋白和趋化因子配体2);②基因本体功能富集642个条目,其中620个条目代表生物过程,21个条目代表分子功能,1个条目代表细胞成分;京都基因与基因组百科全书通路分析63条通路,主要涉及雌激素信号通路、白细胞介素17信号通路和高糖基化终末产物-高糖基化终末产物受体信号通路;③分子对接显示关键活性成分和关键靶点结合活性良好,分子动力学模拟提示槲皮素和基质金属蛋白酶9间的相互作用稳定;④对三七成分进行了较全面研究,初步阐明了其药效物质基础,预测三七可通过多组分、多靶点、多途径和多通路发挥抗炎、软骨保护和免疫调节作用来治疗骨关节炎。

聚乙烯相对分子质量及其分布快速评价方法研究

以国内外采用不同工艺和催化剂生产的17种聚乙烯的测试结果为基础,通过理论推导与模型拟合相结合,建立了以熔体流动速率快速计算相对分子质量及其分布的方法,并由此计算出数均分子量。经验证,该方法准确性较好,可弥补凝胶渗透色谱法的不足,有利于装置生产过程中准确控制产品质量和提高新产品开发效率。

利用纳滤传质模型定量计算迷迭香酸分子状态的实验教学设计

该文设计了利用纳滤传质模型定量计算迷迭香酸分子状态的教学实验。实验以丹参中代表性的酚酸为研究对象,计算了迷迭香酸的纳滤膜通量、传质系数和截留率,构建了迷迭香酸分子态比例定量计算数学模型,对制药过程中的醇沉、树脂吸附、澄清过滤、浓缩、干燥等工艺的转移率和成分存在状态进行了相关性分析,研究了制药工艺成分量值传递的内在机制。实验结果表明,迷迭香酸存在状态对制药工艺中的成分转移率有重要影响。这一结论对提升生产过程的规范化和标准化很有意义。本实验与制药生产热点问题相结合,通过科研反哺教学,有助于增强学生的科研素养和实践能力,并实现科研应用与教学拓展的协同提升。

基于高效液相色谱-四极杆飞行时间质谱技术和分子对接技术分析筛选大叶藜抗卵巢癌活性成分

本研究采用高效液相色谱-四极杆飞行时间质谱技术(High performance liquid chromatography-time-of-flight mass spectrometry,HPLC-Q-TOF-MS)及分子对接技术筛选大叶藜中抗卵巢癌活性成分。获得大叶藜(Chenopodium hybridum L.)醇提物和大孔树脂精制物对卵巢癌OVCAR-3细胞抑制的影响,确定大叶藜抗卵巢癌活性部位,并采用HPLC-Q-TOF-MS技术分析活性部位的化学成分。选择5个重要的卵巢癌相关蛋白Caspase-3、Caspase-8、Caspase-9、BAX和EGFR,分别与大孔树脂精制物中的化学成分进行分子对接。发现大叶藜醇提物与大孔树脂精制物对OVCAR-3细胞增殖的抑制率随浓度增加而升高,其中大孔树脂精制物具有较强的抗卵巢癌活性;HPLC-Q-TOF-MS鉴定出大孔树脂精制物中13个化学成分,包括槲皮素-7-O-β-D-葡萄糖-3-O-α-L-鼠李糖苷、山柰酚等12个黄酮类成分和1个酚酸类成分绿原酸;分子对接结果说明,13个成分与5个靶点之间具有较高亲和力,其中槲皮素-7-O-β-D-葡萄糖-3-O-α-L-鼠李糖苷与山柰酚-3-O-α-L-鼠李糖苷-7-O-β-D-木糖苷与各靶点间结合较好。研究证明,大叶藜抗卵巢癌活性部位为大孔树脂精制物,其活性成分主要为黄酮,具有较好的抗卵巢癌作用。

聚乙烯纤维在混凝土中的应用研究进展

综述了超高相对分子质量聚乙烯纤维及其他聚乙烯纤维对混凝土性能的影响,以及在混凝土开发中的应用研究进展。聚乙烯纤维的桥接作用可阻止混凝土裂纹的产生及扩展,提高混凝土的力学性能和耐腐蚀性能,一方面为聚乙烯纤维在建筑领域的应用提供了可能,另一方面也为超高性能混凝土的开发提供了机遇。应加强聚乙烯纤维增强混凝土的系列化、标准化研究,尽快实现工业化。

小儿伤科泡腾颗粒中维持骨重塑稳态的生物活性分子筛选分析

目的:筛选小儿伤科泡腾颗粒中维持骨细胞骨重塑稳态的潜在中药质量标志物(Q-Marker)。方法:采用超高效液相色谱-四极杆-飞行时间串联质谱(UPLC-Q-TOF-MS)方法对不同提取基相、批次的小儿伤科泡腾颗粒常温提取液进行活性化学药物成分色谱、质谱解析。阳性对照采用伊班膦酸钠,绘制小儿伤科泡腾颗粒UPLC-Q-TOF-MS指纹图谱,结合SwissADME在线开源数据库对各成分主峰主要分子成分进行鉴定。筛选差异性分子图谱并与骨细胞Dickkopf相关蛋白1(DKK1)进行分子对接虚拟适配,以结合能<-15.0 kJ/mol为筛选条件,筛选小儿伤科泡腾颗粒治疗闭合性骨折的潜在Q-Marker。结果:对我院多批次小儿伤科泡腾颗粒原材料进行随机分布组合,共制备得到24批次小儿伤科泡腾颗粒样品,样品相似度分布区间0.901~0.976,有效成分具备一致性。小儿伤科泡腾颗粒总离子流图分析结果显示,共鉴定出18个共有峰,鉴别明确12种化合物:(+)-荷包牡丹碱、齐墩果酸、1182-94-1、赤霉素A4、白桦脂酸、植物甾醇、硫酸黄连碱、T25789、芍药新苷、二氢血根碱、人参皂苷Rh2、盐酸异黄连碱。其中,(+)-荷包牡丹碱、齐墩果酸、1182-94-1、硫酸黄连碱、T25789、芍药新苷、二氢血根碱、人参皂苷Rh2、盐酸异黄连碱9种化合物筛选作为小儿伤科泡腾颗粒的潜在Q-Marker。结论:(+)-荷包牡丹碱、齐墩果酸、1182-94-1、硫酸黄连碱、T25789、芍药新苷、二氢血根碱、人参皂苷Rh2、盐酸异黄连碱可能是小儿伤科泡腾颗粒维持骨细胞骨重塑稳态的主要活性成分,具备抑制DKK1活性并加速骨细胞重建的分子学潜能,可作为小儿伤科泡腾颗粒治疗闭合性骨折损伤的潜在Q-Marker。

超临界萃取结合分子蒸馏纯化生姜精油及其挥发性成分分析

为研究超临界萃取结合分子蒸馏纯化生姜精油的最佳工艺参数,鉴定生姜精油的挥发性成分,以舒城黄姜为原料,通过单因素试验和正交试验优化了超临界CO_(2)流体萃取(supercritical CO_(2)fluid extraction,SFE)生姜油的最佳工艺条件,考察了分子蒸馏(molecular distillation,MD)温度对分离纯化生姜精油效果的影响,并通过气相色谱-质谱联用对生姜精油的挥发性成分进行了分析。结果表明,超临界CO_(2)流体萃取结合分子蒸馏(SFE-MD)纯化生姜精油的最佳工艺条件为萃取压力24 MPa、萃取温度45℃、萃取时间2 h、分子蒸馏温度80℃,在此条件下,生姜精油的综合得率为2.53%,显著高于水蒸气蒸馏精油得率0.96%(P<0.05)。挥发性成分分析显示,α-姜烯、β-倍半水芹烯、β-红没药烯是生姜精油的主要挥发性成分,百分含量达70%以上,其中α-姜烯百分含量为42.13%,高于水蒸气蒸馏生姜精油α-姜烯百分含量40.59%。该方法绿色环保,萃取率高,精油品质好,为生姜精油的进一步研究开发提供参考。

GC-MS结合化学计量学方法分析桂花净油分子蒸馏馏分的挥发性成分

为了探究分子蒸馏技术纯化桂花净油的不同馏分挥发性成分与香气差异,采用气相色谱-质谱(Gas chromatography-mass spectrometry,GC-MS)结合化学计量学方法中的正交偏最小二乘判别分析法(Orthogonal partial least-squares discrimination analysis,OPLS-DA)、P-value与变量投影重要性(Variableimportant in the projection,VIP)与相对气味活度值(Relative odor activity value,ROAV)对桂花净油的轻组分、重组分和残留物组分挥发性成分进行分析。结果表明:三种馏分中共检测到8大类挥发性成分共73种,其中醇类22种、醛类5种、酸类10种、酚类3种、酮类5种、酯类17种、烷烃类5种、烯萜类6种。各馏分中醇类物质的种类与相对含量最高,是桂花净油挥发性成分的主要贡献物质,且各馏分的挥发性成分种类与相对含量具有显著性差异(P<0.05);建立的三种馏分挥发性成分判别模型,分类准确率为98.2%;并在分析确定出三种馏分27种差异性挥发物成分(VIP>1)后,对轻组分14种、重组分9种和残留物组分11种的关键香气贡献成分(ROAV>1)进行香气轮廓分析,轻组分与重组分、残留组分相比,表现出的花香味、甜味以及松木香味更为强烈。轻组分的挥发性成分种类与相对含量最多,香气特征中的桂花花香味最为浓郁强烈。本研究采用GC-MS结合化学计量学方法分析桂花净油各馏分挥发性成分差异与香气特征,为桂花净油分子蒸馏各馏分综合利用提供理论依据。

天然气净化厂废水处理过程中溶解性有机物的变化

溶解性有机物(DOM)是废水达标排放标准的重要考虑因素,综合分析废水中DOM的分子组成是对其高效去除的前提。以某天然气净化厂废水为研究对象,采用傅里叶变换离子回旋共振质谱法(FT-ICR MS)和三维荧光光谱(3D-EEMs)从分子层面深入分析氧化过程中DOM的荧光性质、分子组成、质荷比、分子转化。EEM结果表明,废水中主要以类腐殖质物质为主,其次为富里酸类物质。O_(3)/H_(2)O_(2)氧化降低了类腐殖质物质的荧光强度,但DOM降解受限于臭氧与富含电子有机物的反应特性;而O_(3)/H_(2)O_(2)-Fenton联合氧化能大幅降低总荧光强度,有效去除类腐殖质。FT-ICR MS结果表明,O_(3)/H_(2)O_(2)氧化去除了部分CHO类、CHON类DOM,但对CHOS类、CHONS类DOM的去除效果欠佳。多环芳烃和高度不饱和的化合物被臭氧降解为脂肪族类化合物,增加了CHO类DOM含氧量。O_(3)/H_(2)O_(2)-Fenton氧化对CHOS类、CHONS类DOM具有较好的去除效果,去除了大部分多酚化合物,生成具有含氧量更低和饱和度更高的DOM。同时,联合氧化极大地缓解了超滤膜污染,去除了大部分可逆污染和不可逆污染。