正常沸点下液体蒸发焓的基团贡献计算法

用分子热力学方法建立了纯物质汽液平衡的推广vanderWaals模型 ,并据此得到了一个计算正常沸点下液体蒸发焓的方程 .它只含有一个与分子大小有关的参数 .这个参数的值与正常沸点下液体的摩尔体积成正比 ,且具有基团加和性 .为此 ,用 484个有机物回归得到了 45个基团增量 .对这些有机物的蒸发焓计算结果表明 ,与实验值的平均绝对偏差 (AAD)为 1.39% ,优于文献发表的其他方法     

沸点蒸发焓估算的基团拓扑空间方法

本文提出了有机物正常沸点蒸发焓估算的基团拓扑空间方法。给出了沸点蒸发焓的估算表达式和相应的基团参数值。沸点蒸发焓估算的平均相对偏差为1 052%。把本方法和广泛应用的其它方法进行了比较,结果表明本方法有更高的准确度和可靠性。     

蒸发焓的推算

<正> 大约700种重要有机化合物的蒸发焓与其它物性的关联。 在给定温度(T)下,一化合物的蒸发焓可与该化合物在正常沸点(T1)下的蒸发焓(HVAP1)和它的临界温度(TC)相关联。大约700种有机化合物的参考物性数据列于表     

基于第一原理力场预测热力学参数的探讨

讨论用第一原理全原子力场计算热力学参数的可行性.新开发的TEAM力场,在用气、液相基本性质验证后,不加任何参数调整,直接用于计算具有代表性的几个分子液体在不同热力学状态下的密度、蒸发焓、混合焓、亨利常数、饱和蒸气压等热力学参数.初步结果表明：液体密度和蒸发焓的预测结果良好,在较大范围内可获得与实验数据相吻合的结果;而混合焓的准确预测需要纯液体内聚能的高精度模拟数据;亨利常数的计算对液体的密度极为敏感.后两种性质的计算均可用全原子力场但需要高质量的力场参数.为了采用全原子力场计算气液相平衡数据,提出了一种半经验的、基于积分Clausius-Clapeyron方程的循环自洽方法计算液体的饱和蒸气压.     

蒸发焓及沸点估算的基团拓扑空间方法

基于传统基团划分方法提出了描述有机化合物分子拓扑结构的新方法,用基团模指数表征基团在分子中的位置,建立了有机化合物物性估算的基团拓扑空间方法.提出了估算正常沸点下蒸发焓ΔH_vb和沸点T_b的表达式,并分别用503种和669种有机化合物拟合出了相应的基团参数.蒸发焓ΔH_vb和沸点T_b估算的平均相对偏差分别为0.962%和1.40%.与广泛应用的其他方法进行比较,结果表明本方法具有更高的准确度和可靠性.     

沸腾溶液二次蒸汽状态的再研究

沸腾溶液的二次蒸汽是什么状态?二次蒸汽的热焓、气化潜热等参数如何取值?这涉及到各行各业蒸发工程领域的设计计算问题,也关乎黏胶纤维企业闪蒸装置的设计计算。这一课题是大学教科书的空白点,困扰了蒸发技术领域的技术人员数十年,并出现过许多差错。笔者通过收集资料、学习、消化,进一步论述了沸腾溶液的二次蒸汽是蒸发压力下的过热蒸汽,是由溶液沸点温度下的饱和蒸汽等焓变化而来的理论。二次蒸汽的焓值和气化潜热,按沸点温度下的饱和蒸汽取值,既简捷又正确。     

液体纯物质导热系数的预测

在估算导热系数的Weber方程和Sato—Riedel法的基础上,根据对液体导热系数影响因素的分析,提出了估算液体导热系数的计算模型。利用该模型计算了34种液体物质（包括27种有机物和7种无机物）100个数据点的导热系数,计算值与试验值的总平均相对偏差为3．00％,计算准确性优于文献方法,方法简单方便,利用被估算液体物质的摩尔质量、临界温度临界压缩因子和正常沸点温度数据,就可以直接预测这些液体在不同温度下的导热系数。     

计算正常沸点下液体摩尔体积的基团贡献法

本文建立了一个能够计算各种液体在正常沸点下摩尔体积的基团贡献法。用110种液体加以检验,其计算值与实验值的平均相对误差约为±0.8％,小于目前已有的所有计算法。     

PR状态方程推算液体多种热力学性质

在汽液平衡区域对ｐｅｎｇ－Ｒｏｂｉｎｓｏｎ立方型状态方程（ＰＲＥｏＳ）及其参数α（Ｔｒ）作了数学分析。结果说明，ＰＲＥＯＳ由于本身的局限而难以兼顾对两相密度、焓值和热容的推算精度。函数α（Ｔｒ）可以用不同的方法得到，当α（Ｔｒ）采用热容数据拟合得到时，则可以较好地同时计算液体的蒸发焓（△Ｈ＿ｖ）和热容偏差（△Ｃ＿ｐ）。本文对Ｃ＿２Ｈ＿６和ＨＣｌ作了举例计算。     

精确计算不同温度下液体密度的新方法

本文应用能量守恒原理,在一定假设基础上,首次从理论上导出具有一定物理意义的不同温度下液体密度计算公式。对153种液体1632个数据点的计算结果表明,本文公式在很宽的温度范围内(熔点到沸点)具有极高的精确性,优于文献上的其它方法。     

New compounds for production of polyurethane foams

A method of boroorganic compound preparation with boric acid, 1,3‐propanediol, 2,3‐butanediol, and 1,4‐butanediol is described in this article. The obtained compounds were characterized with respect to their usability as polyol components for the production of polyurethane (PUR) foams. New boroorganic compounds were applied as polyol components for the foaming of rigid PUR–polyisocyanurate (PIR) foams. The method of preparation, foaming parameters, and physicochemical properties of the PUR–PIR foams and their results are presented. Application of the prepared borates as polyol components in the production of foams had a favorable effect on the properties of the foams. The obtained rigid foams were characterized by lower brittleness, higher compressive strength, content of closed cells, and considerably reduced flammability in comparison with standard foams. © 2006 Wiley Periodicals, Inc. J Appl Polym Sci 102: 5918–5926, 2006     

Viscoelastic characterization of rubber compounds

The viscoelastic properties of gum rubbers and the properties of corresponding compounds are discussed. Representative examples are given to illustrate the important influence of gum rubber on the compound properties. A method for evaluating strain amplification and strain-rate amplification is proposed. Examples are given to show the characterization of compounds with respect to the variation in gum rubbers and carbon black grades. The unique characteristics of compounds which are not observed in gum rubbers are also discussed.     

Cu-Mg-Al类水滑石的插层改性及摩擦性能

用水热法制备了Cu-Mg-Al类水滑石,并以十二烷基磺酸钠（sodium dodecyl sulfate,SDSO）为插层剂对所制备的类水滑石样品进行了插层改性。利用X射线衍射法、红外光谱分析法、扫描电子显微镜和热重-差热分析法对样品的成分、结构、形貌及热稳定性进行了表征,结果表明：制备出的类水滑石为Cu-Mg-Al-CO3类水滑石和Cu-Mg-Al-SDSO类水滑石。将制备出的类水滑石作为添加剂加入到基础油中,用MM-10W多功能型四球摩擦磨损试验机测试了其摩擦学性能,结果表明：含有类水滑石粉体的润滑油与基础油相比,摩擦因数低了32%。     

ESTIMATION OF HEAT OF VAPORIZATION OF PURE LIQUID AT ITS NORMAL BOILING TEMPERATURE

A new method is proposed to estimate the heat of vaporization of pure liquid at its normal boiling temperature. The properties required include the boiling temperature, critical temperature and critical pressure. For monohydric alcohol and monohydric organic acid, an adjusting-boiling-temperature strategy is proposed to reduce the calculation errors. The method is tested for 160 substances including many groups of compounds. The results show that the proposed method is better than the literature methods, especially for monohydric alcohol and monohydric acid.     

ESTIMATION OF HEAT OF VAPORIZATION OF PURE LIQUID AT ITS NORMAL BOILING TEMPERATURE

A new method is proposed to estimate the heat of vaporization of pure liquid at its normal boiling temperature. The properties required include the boiling temperature, critical temperature and critical pressure. For monohydric alcohol and monohydric organic acid, an adjusting-boiling-temperature strategy is proposed to reduce the calculation errors. The method is tested for 160 substances including many groups of compounds. The results show that the proposed method is better than the literature methods, especially for monohydric alcohol and monohydric acid.     

Synthesis,Surface and Antimicrobial Activity of Piperidine-Based Sulfobetaines

A new method for the preparation of new heterocyclic amine surfactants based on sulfobetaines is proposed. Interfacial activities of the surfactants obtained in aqueous solution were studied by surface tension measurements. The critical micelle concentration, surface excess concentration, minimum area per surfactant molecule, and standard Gibbs energy of adsorption were determined. The adsorption properties of these compounds depend significantly on the alkyl chain length. Alkyl chain length also affects biological properties of the new surfactants, determining the minimum inhibitory concentration and size of inhibited growth zone. The compounds have high antimicrobial activity.     

Differences in Oxidative Stability,Sensory Properties,and Volatile Compounds of Pepper Aromatized Sunflower Oils Prepared by Different Methods during Accelerated Storage

The study aims to compare the differences in the oxidative stability, sensory properties, and volatile compounds during accelerated storage of pepper aromatized sunflower oil (PASO) samples prepared by maceration method (PASO-M), co-pressing method (PASO-C), and direct addition method (PASO-A), respectively. The results exhibit that their oxidative stability is in the relative order: PASO-A > PASO-C > PASO-M. Meanwhile, the PASO-A sample is the most preferable aromatized sunflower oil by consumers according to sensory analysis. In addition, a total of 83 volatile compounds are identified in the three PASO samples during the storage, and the principal component analysis (PCA) shows that their volatile compounds are quite different at the initial stage of the storage. Still, they are similar among each other from the middle of storage period. As consequence, the aromatized sunflower oil sample prepared by the direct-addition method during the storage possesses better oxidative stability and sensory attributes, and there is not much difference among their volatile compounds, indicating that the aromatized sunflower oil prepared by direct-addition method can be developed as promising aromatized sunflower oil. Practical applications: This study shows that aromatization increases oxidative stability and sensory properties of sunflower oil. By this way some sunflower oils with special sensory properties are obtained: special smell and taste, special color, etc. These peppers aromatized sunflower oils can be used to increase taste and smell in some dishes. For example, they can be used in some salads and some roast meats to give more taste and color.     

Enhanced oil resistance and mechanical properties of nitrile butadiene rubber/lignin composites modified by epoxy resin

This is probably the first report on developing nitrile butadiene rubber (NBR) composites with enhanced performance s via lignin bridged epoxy resin in the rubber matrix. NBR/lignin masterbatch has been prepared through latex‐compounding method, and then epoxy resin (F51) was added in the NBR/lignin compounds by the melt compounding method. Lignin‐epoxy resin networks were synthesized in situ during the curing process of rubber compounds through epoxide?hydroxyl reactions. Compared with lignin filler, lignin‐F51 networks showed an improved oil resistance ability and led to increased mechanical properties, crosslinking density, and thermal stability of the rubber composites. This method provides a new insight into the fabrication of novel interpenetrating polymer networks in rubber composites and enlarges the potential applications of lignin in high performance rubber composites. © 2015 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2016 , 133, 42922.     

改进对应态基团贡献法用于纯物质偏心因子估算

将对应态基团贡献法(CSGC)提出的拟临界性质应用于Lee-Kesler方程,提出新的纯物质偏心因子ω估算方程(CSGC-LK方程),对包括烷烃、烯烃、炔烃、卤代烷烃、环烷烃、环烯烃、二烯烃、醇、醚、酮、酸与酸酐、醛、酯、含硫化合物、含氮化合物、含氧多基化合物、芳烃、卤代苯和酚等20类376种物质偏心因子数据采用非线性最小二乘法进行关联,得到CSGC-LK方程的8个常数值和69种基团贡献参数值,ω总平均相对误差为5.47%。为进一步考察CSGC-LK方程的预测精度和适用范围,对7种未参加回归物质的偏心因子进行了预测,ω总平均误差为3.46%,预测精度良好。     

Compounding and characterization of recycled multilayer plastic films

Mechanical recycling of multilayer plastic films from food packages was investigated. The multilayer films were manually separated from municipal solid waste, washed, grinded, and finally compounded at 0–100 wt% concentrations with virgin low-density polyethylene (PE-LD). Polyethylene grafted with maleic anhydride (PE-g-MA) compatibilizer was used in two of the compounds to replace 2 and 5 wt% of the PE-LD to study its effect as well. PE-g-MA is expected to improve the mechanical properties of the compounds by promoting the adhesion between incompatible polymer phases. The composition of the compounds was characterized with Fourier-transform infrared spectroscopy and differential scanning calorimetry and their properties were studied with tensile testing and rotational rheometer measurements. All tested compounds had relatively good mechanical properties and processability. This indicates that recycled multilayer films could replace at least part of the virgin PE-LD in applications where high-thermal stability or good visual appearance is not required. The PE-g-MA compatibilizer did not have a significant effect on the mechanical properties of the compounds.