液体导热系数的剩余函数模型

在纯物质汽化热的剩余函数预测模型基础上，结合液体导热系数与汽化热的关系式，推导出纯液体导热系数的剩余函数模型。通过对１５５种物质实验数据的检验，１５６１温度点的总平均相对误差为１．９３％。     

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。     

计算液体混合物导热系数的新型方程

依据Ｃｈａｐｍａｎ导热理论关于液体导热系数与粘度的关系，结合由Ｅｙｒｉｎｇ反应速率理论及ＮＲＴＬ方程导出的液体粘度关联式，得到一个计算液体混合物导热系数的新型方程。经对１８个二元体系和４个三元体系、１个四元体系共１６４６个数据点的检验，结果较为满意，与文献值或实测值相比总的平均误差仅为０．３９４％。     

液体的导热系数与蒸发潜热及温度间的关系

提出了流体导热系数的自由体积模型,用方阱流体的分子动力学模拟结果验证了模型,获得满意的结果.将所得模型结合统计力学理论,导出了液体的导热系数与蒸发潜热间的关系,对40种有代表性的物质(569个点)的关联,误差仅为1.78%,最后得到关联导热系数与温度的两参数模型,对40种物质的关联结果表明,所得模型适用于直到临界点附近的宽广的温度范围,优于被认为较成功的Jamieson的两参数经验式.     

计算混合液体导热系数新方法

根据液体微观结构的特点，提出了一种计算混合液体导热系数的新方法。对３１９种含水混合液体和非水混合液体２２９９个数据点的计算结果表明，计算值与实验值基本一致，平均误差分别为０７５８％和０７６７％，计算精度优于文献方法。据此发展了一种根据纯物质导热系数预测混合液体导热系数的有效方法     

计算非电解质溶液导热系数的新方法

依据Chapman导热理论关于液体导热系数与粘度的关系,结合Eyring反应速率理论及引入局部面积分数而导出的液体粘度关联式,得到了一个计算非电解质溶液导热系数的新方法。经过16个二元体系和2个三元体系,共1489个数据点的试验,与文献值相比总的平均误差仅为0．31％。     

精确计算不同温度下液体导热系数的新方法

根据液体微观结构的特点和热传导机理，发展了一种计算液体导热系数的新方法。对２７３种物质６２７１个数据点的计算结果表明，该方法在很宽的温度范围（熔点到沸点以上温度）内具有很高的准确度，平均误差仅０．２９２％，计算精度优于文献方法。     

有机物水溶液导热系数的关联

根据对有机物水溶液导热系数影响因素的分析,在Horvath液体导热系数关系式的基础上,导出了估算有机物水溶液导热系数的计算模型;利用该模型计算了14个体系中447个数据点的不同温度和组成的二元水溶液导热系数;结果表明,计算值与实验数据吻合很好,其与实验值的总平均相对偏差为1.03％,计算准确性优于文献方法。本文计算方法简单方便,只需知道水溶液各组分的临界温度、临界体积和导热系数数据,就可以直接预测各种温度和组成的有机物水溶液混合物的导热系数。     

加压下液体物质导热系数的关联和预测

在采用查表法估算加压下液体导热系数的Missenard法的基础上,利用液体物质导热系数的文献数据,导出了估算加压下液体导热系数的计算模型.利用该模型计算了加压下18种液体物质313个数据点的导热系数数据,计算值与实验值的总平均相对偏差为3.08％,计算值与实验数据吻合很好,计算准确性优于文献方法；文中方法简单方便,只需...     

有机物混合液导热系数的估算

通过对液体导热系数与密度关系的分析研究,提出了估算有机物混合液导热系数的计算模型;利用该模型计算了55个体系377个数据点的二元有机物混合液导热系数,计算值与实验值的总平均相对偏差为1.48%,计算值与实验数据吻合很好,计算准确性优于文献方法;本文方法简单方便,只需要混合液各组分的导热系数数据,就可以直接预测各种温度和组成的有机物混合液的导热系数。     

A generalized corresponding states method for the prediction of the thermal conductivity of liquids and liquid mixtures

We have recently developed an extension of the three parameter corresponding states principle based on the properties of two non-spherical reference fluids for the viscosity of liquids and liquid mixtures. We extend the method here to the thermal conductivity. We have tested the method for a large number of binary liquid mixtures using the two pure components in each case as our reference fluids. Good agreement between predicted and experimental thermal conductivities was obtained using only the data for the pure components. This agreement becomes excellent if a single binary interaction consta independent of temperature and composition, is used in the mixture calculations. If the pure component reference properties are not available, then the may he obtained from the properties of two similar fluids.     

普遍化的基于LJ流体的自扩散系数预测模型

引　言扩散系数由于在实验测定上存在一定的困难 ,其预测就显得非常重要 .近年来 ,随着计算机技术的发展 ,分子动力学 (ＭＤ)模拟成为一种新的有效的扩散系数预测工具[1] .目前在预测有机物扩散系数的ＭＤ研究中主要采用的势能模型为Ｈａｒｄ -Ｓｐｈｅｒｅ(ＨＳ)模型和Ｌｅｎｎａｒｄ -Ｊｏｎｅｓ(ＬＪ)模型 .然而 ,由于ＭＤ模拟需要较长的计算时间 ,从工程应用的角度出发 ,半经验的扩散系数预测模型还是显得比较方便 .对于自扩散系数的研究 ,以前主要有刘洪勤等[2 ] 、于养信等[3] 采用ＬＪ模型进行了探讨 .然而 ,他们都是对每一种物质的…     

Generalized thermodynamic behavior for the gaseous and liquid states I. Thermal conductivity

Thermal conductivity measurements available in the literature, for 23 fluids in their dense gaseous and liquid states, have been used to develop the generalized relationship for excess thermal conductivity. Calculated thermal conductivities relating to these 23 substances which include monatomic, diatomic and polyatomic fluids and hydrocarbons of all types have been compared with corresponding experimental measurements to produce an overall average deviation of 3.87% (1111 points) for all fluid conditions through the compressed liquid state.     

A new method for predicting thermal conductivity of pure organic liquids and their mixtures

A new method based on Enskog's hard sphere theory for dense fluids and the principle of corresponding states is presented for predicting thermal conductivity of pure organic liquids and their mixtures. The thermal conductivities of alkanes, isoalkanes, aromatics, aldehydes, esters and ketones were calculated using this method which requires only critical properties and normal boiling point as input data. The predictions were compared with experimental data and other prediction methods over a wide range of temperatures (0.3 < T_r < 0.8) and highly satisfactory results were obtained. The method was also extended to mixtures employing simple mixing rules for calculating mixture properties.     

Simple three parameter equations for correlating liquid phase compositions in subcritical and supercritical systems

Two Chrastil type expressions have been developed to model the solubility of supercritical fluids/gases in liquids. The three parameter expressions proposed correlates the solubility as a function of temperature, pressure and density. The equation can also be used to check the self-consistency of the experimental data of liquid phase compositions for supercritical fluid–liquid equilibria. Fifty three different binary systems (carbon-dioxide + liquid) with around 2700 data points encompassing a wide range of compounds like esters, alcohols, carboxylic acids and ionic liquids were successfully modeled for a wide range of temperatures and pressures. Besides the test for self-consistency, based on the data at one temperature, the model can be used to predict the solubility of supercritical fluids in liquids at different temperatures.     

借助变阱宽方阱链流体状态方程模拟非电解质体系表面张力和粘度(英文)

The equation of state(EOS)for square-well chain fluid with variable range(SWCF-VR) developed in our previous work based on statistical mechanical theory for chemical association is employed for the correlations of surface tension and viscosity of common fluids and ionic liquids(ILs).A model of surface tension for multi-component mixtures is presented by combining the SWCF-VR EOS and the scaled particle theory and used to produce the surface tension of binary and ternary mixtures.The predicted surface tensions are in excellent agreement with the experimental data with an overall average absolute relative deviation(AAD)of 0.36%.A method for the calculation of dynamic viscosity of common fluids and ILs at high pressure is presented by combining Eyring’s rate theory of viscosity and the SWCF-VR EOS.The calculated viscosities are in good agreement with the experimental data with the overall AAD of 1.44% for 14 fluids in 84 cases.The salient feature is that the molecular parameters used in these models are self-consistent and can be applied to calculate different thermodynamic properties such as pVT,vapor-liquid equilibrium,caloric properties,surface tension,and viscosity.     

Corresponding states correlation for thermal conductivity of dense fluids

The simple principle of corresponding states may be generalized to include substances that depart from strict conformality by introducing state dependent shape factors. This approach is applied to thermal conductivity, and a general correlation is presented for the shape factors. Mixing rules derived from statistical mechanics, based on Enskog dense gas theory for thermal conductivity, provide a means for predicting thermal conductivities of dense gas and liquid mixtures of nonpolar substances. Results obtained are generally within experimental error.     

Self- and mutual diffusion coefficient equation for pure fluids, liquid mixtures and polymeric solutions

Transport properties are important information not only for industrial equipment design but also for many research areas. While there is a well-developed theory for gases at low densities, there is no established theory to calculate diffusion coefficients for dense fluids, especially for polymeric solutions. Recently, a database of 96 self-diffusion coefficient data points were obtained from molecular dynamics (MD) simulations for freely jointed Lennard-Jones chains (LJC) with lengths of 2, 4, 8 and 16 at reduced densities ranging from 0.1 to 0.9 and in the reduced temperature interval of 1.5 to 4. These data were used to develop an equation that correlates MD self-diffusion coefficient points with an overall absolute average deviation of 15.3%. The aim of this work is to show that this equation can be used to calculate diffusivities of pure liquids and liquid mixtures, including polymeric solutions. The proposed equation is used for correlating self-diffusion coefficients for 22 pure real substances and then for predicting mutual diffusion coefficients for 12 binary liquid mixtures. The proposed equation is also used to calculate mutual diffusion coefficients for polymeric systems as: polystyrene-toluene at 110 °C, poly(vinyl acetate)-toluene at 35 °C, and poly(vinyl acetate)-chloroform at 35 and 45 °C. Results show that the model developed here seems to be a promising approach for correlating mutual diffusion coefficients not only for small-molecule systems but also for polymer-solvent systems. One advantage of the equation proposed here is that the parameters have physical meaning and most of them can be estimated without any information on binary diffusion data.