缔合变阱宽方阱链流体分子热力学模型的建立及应用
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摘要
本文采用变阱宽方阱链流体(SWCF-VR)状态方程和一个基于二缔体的缔合模型建立了缔合变阱宽方阱链流体(ASWCF-VR)的分子热力学模型。应用此模型,研究了缔合流体的pVT关系、相平衡和热焓等性质,建立了同系物分子参数与分子量的函数关系。在此基础上,将ASWCF-VR方程与Butler模型耦合构建了一个基于状态方程的表面张力模型,并计算了混合物的表面张力和表面组成。
通过拟合较宽温度范围内的pVT数据,ASWCF-VR被成功应用于78种常规纯缔合流体的饱和蒸汽压和液体摩尔体积的关联计算中,计算所得的总体平均偏差分别为0.76%和0.75%,并获得了这些流体的ASWCF-VR分子参数。采用优化的分子参数,预测了17种纯缔合流体的蒸发焓,其平均绝对偏差为3.84%,证实了方程的可靠性。分析表明,常规缔合流体同系物分子参数与其分子量存在明显的函数关系,特别是非缔合参数表现出与分子量的强线性关系,其相关系数的平方R2均大于0.98。利用这些关系,满意地预测了更高分子量同系物的pVT性质,这也为建立基团贡献型的ASWCF-VR方程提供了基础。利用范德华单流体混合规则和优化的分子参数,ASWCF-VR方程可应用于缔合混合系统热力学性质的计算。对低压下二元自缔合和交叉缔合流体以及高压下二元缔合流体,方程中只需引入一个温度无关的二元交互作用参数即可成功关联系统的汽液平衡数据。利用得到的二元交叉可调参数,ASWCF-VR能满意地预测多元缔合系统的汽液平衡。当ASWCF-VR方程计算C02-甲醇、C02-乙醇系统的气液平衡以及常规系统的液-液相平衡时,考虑到在较宽温度范围内拟合以及两相共存曲线的多样性,需采用温度相关的二元交互作用参数才能满意再现实验数据。
ASWCF-VR方程被应用于离子液体系统时,其缔合参数根据烷醇的缔合分子参数直接给出,非缔合分子参数由关联密度的实验数据得到,44种离子液体的总体密度平均偏差仅有0.06%。研究证实,[Cnmim][NTf2]同系物的非缔合分子参数与分子量存在明显的线性关系,所有相关系数的平方(R2)均大于0.985,利用这些关系能可靠地预测其它同系物在不同温度压力下的密度。进一步,利用ASWCF-VR方程预测了几种[Cnmim][NTf2]离子液体的饱和蒸汽压、蒸发焓和常压沸点,结果发现,饱和蒸汽压预测值与实验数据处于同一数量级范围内,蒸发焓的预测结果也与实验值接近。采用一个与温度无关的二元交互作用参数和单流体混合规则,ASWCF-VR方程可用于描述含离子液体二元混合流体的汽液平衡,在所考察的系统中,压力计算的总体平均偏差为6.89%。而在关联气体在离子液体中的溶解度和离子液体混合物的液液平衡时,考虑二元交互作用参数的温度相关性,方程可成功描述这些相行为,特别是能满意关联高压下C02-离子液体系统等温相图中曲线斜率的突变行为。而ASWCF-VR方程在关联离子液体水溶液的液液平衡时,结果与实验值的偏差较大,原因可能是忽略了由离子液体电离引起的静电作用。
结合ASWCF-VR状态方程和Butler模型,提出了一个基于状态方程的表面张力模型,并被应用于再现常规混合液体、醇胺水溶液、含离子液体二元系统、含聚合物二元系统及液态合金的表面性质。二元系统的计算中考虑了混合前后液体摩尔表面积的变化,但忽略了二元交互作用参数的温度相关性。分别预测和关联了这些系统的表面张力,而关联时又分别引入了组成无关和相关的二元交互作用参数。研究发现,对于大部分常规混合液体以及组分结构性质相近的混合液体,采用组成无关的二元参数即可令结果满意；而对于一些强极性系统和组分结构性质相差较大的混合液体,则需要引入组成相关的二元参数才能使计算结果和实验数据保持较高的一致性。采用优化得到的二元交互作用参数可成功地预测多元系统的表面张力。
In this paper, the associating square-well chain fluid equation of state with variable well-width range (ASWCF-VR EoS) was developed by coupling the SWCF-VR EoS with an association model for dimerization. The EoS was used to reproduce the thermodynamic properties of associating fluids such as pVT behavior, phase equilibria, enthalpy changes. In addition, the relationships between the molecular parameters and molar masses of some homologues were investigated. Subsequently, an EoS-based surface tension model was established with the combination of the ASWCF-VR EoS and Butler model.
The molecular parameters of78pure associating fluids were obtained by correlating the saturated vapor pressures and liquid molar volumes. The overall average absolute deviations (AADs) between correlated and experimental data are0.76%for vapor pressures and0.75%for molar volumes. The optimized molecular parameters were employed to predict the vaporization enthalpies with an overall AAD of3.84%. The results substantiate the reliability of the ASWCF-VR EoS for pure associating fluids. It is observed that there are the functional relationships between the molecular parameters and molar masses of some homologues, especially the high linear relationships between non-associating parameters and molar masses validated by the high squares(R2>0.98) of their correlation coefficients. Through the relationships, the pVT properties of other homologue members of the homologues were satisfactorily predicted, which laid a solid foundation to develop the group-contribution ASWCF-VR EoS. With the introduction of the standard Lorentz-Berthelot rule and adjustable binary interaction parameters, the ASWCF-VR EoS was applied to fluid mixtures. The vapor-liquid equilibria of binary associating mixtures under both reduced and elevated pressures were successfully correlated with the temperature-independent binary parameters. By use of the binary parameters, the ASWCF-VR EoS can well predict the vapor-liquid equiliria of multicomponent mixtures. Due to the wide temperature ranges and complicated phase coexistence curves, the temperature dependency of the binary interaction parameters are required in calculating the gas-liquid equilibria of CO2+methanol and CO2+ethanol and liquid-liquid equilibria of conventional associating systems.
In the ASWCF-VR EoS, ionic liquids (ILs) were treated as the square-well chain fluids with hydrogen-bonding. Their associating parameters were presented according to those of alkanols. while the non-associating parameters were obtained by fitting their experimental densities to the EoS. It is found that the overall AAD for44ILs is only0.06%. Moreover, the non-associating parameters of [Cnmim][NTf2] family vary with molar masses linearly and squares (R2) of the correlation coefficients are greater than0.985. With these expressions, the densities of other members can reliably be predicted over a wide temperature and pressure range. The saturated vapor pressures of several [Cnmim][NTf2] members estimated by ASWCF-VR EoS have the same order of magnitudes with experimental ones and their predicted vaporization of enthalpies are also close to experimental ones. By using the above molecular parameters and temperature-independent adjustable binary parameters, the ASWCF-VR EoS was successfully extended to binary systems containing ILs with an overall bubble pressure AAD of6.89%. The temperature-dependent parameters were employed to describe the solubilities of CO2in ILs and the liquid-liquid equilibria of binary systems containing ILs more accurately. The treatment can lead to the excellent representation of the abrupt slope changes of pressure-composition curves for CO2+IL systems. However, the big deviations between correlated and experimental results for an aqueous IL solution were obseved as a result of the ignorance of the electrostatic interaction.
A surface tension model for liquid mixtures was proposed by integrating the ASWCF-VR EoS into the Butler model and applied to various liquid mixtures such as conventional liquid mixtures, aqueous alcohol-amine solution, binary IL-containing systems, binary polymer-containing systems and liquid alloys. In this model, the effect of mixing on molar surface areas were taken into account and the temperature-dependency of binary interaction parameters was neglected. Both the predictions and correlations of binary liquid mixtures were given for comparison and the correlated results were achieved with both composition-independent and composition-dependent binary parameters. The results show that the composition-independent binary parameters caused good agreement between correlated and experimental data for the most of conventional liquid mixtures and the systems with similar components, while the composition-dependency of binary parameters need to be considered for the successful description of the surface properties of the strongly polar systems and the liquid mixtures with distinct components. With the optimized adjustable parameters, the ASWCF-VR EoS satisfactorily captured the surface tensions of multicomponent systems.
通过拟合较宽温度范围内的pVT数据,ASWCF-VR被成功应用于78种常规纯缔合流体的饱和蒸汽压和液体摩尔体积的关联计算中,计算所得的总体平均偏差分别为0.76%和0.75%,并获得了这些流体的ASWCF-VR分子参数。采用优化的分子参数,预测了17种纯缔合流体的蒸发焓,其平均绝对偏差为3.84%,证实了方程的可靠性。分析表明,常规缔合流体同系物分子参数与其分子量存在明显的函数关系,特别是非缔合参数表现出与分子量的强线性关系,其相关系数的平方R2均大于0.98。利用这些关系,满意地预测了更高分子量同系物的pVT性质,这也为建立基团贡献型的ASWCF-VR方程提供了基础。利用范德华单流体混合规则和优化的分子参数,ASWCF-VR方程可应用于缔合混合系统热力学性质的计算。对低压下二元自缔合和交叉缔合流体以及高压下二元缔合流体,方程中只需引入一个温度无关的二元交互作用参数即可成功关联系统的汽液平衡数据。利用得到的二元交叉可调参数,ASWCF-VR能满意地预测多元缔合系统的汽液平衡。当ASWCF-VR方程计算C02-甲醇、C02-乙醇系统的气液平衡以及常规系统的液-液相平衡时,考虑到在较宽温度范围内拟合以及两相共存曲线的多样性,需采用温度相关的二元交互作用参数才能满意再现实验数据。
ASWCF-VR方程被应用于离子液体系统时,其缔合参数根据烷醇的缔合分子参数直接给出,非缔合分子参数由关联密度的实验数据得到,44种离子液体的总体密度平均偏差仅有0.06%。研究证实,[Cnmim][NTf2]同系物的非缔合分子参数与分子量存在明显的线性关系,所有相关系数的平方(R2)均大于0.985,利用这些关系能可靠地预测其它同系物在不同温度压力下的密度。进一步,利用ASWCF-VR方程预测了几种[Cnmim][NTf2]离子液体的饱和蒸汽压、蒸发焓和常压沸点,结果发现,饱和蒸汽压预测值与实验数据处于同一数量级范围内,蒸发焓的预测结果也与实验值接近。采用一个与温度无关的二元交互作用参数和单流体混合规则,ASWCF-VR方程可用于描述含离子液体二元混合流体的汽液平衡,在所考察的系统中,压力计算的总体平均偏差为6.89%。而在关联气体在离子液体中的溶解度和离子液体混合物的液液平衡时,考虑二元交互作用参数的温度相关性,方程可成功描述这些相行为,特别是能满意关联高压下C02-离子液体系统等温相图中曲线斜率的突变行为。而ASWCF-VR方程在关联离子液体水溶液的液液平衡时,结果与实验值的偏差较大,原因可能是忽略了由离子液体电离引起的静电作用。
结合ASWCF-VR状态方程和Butler模型,提出了一个基于状态方程的表面张力模型,并被应用于再现常规混合液体、醇胺水溶液、含离子液体二元系统、含聚合物二元系统及液态合金的表面性质。二元系统的计算中考虑了混合前后液体摩尔表面积的变化,但忽略了二元交互作用参数的温度相关性。分别预测和关联了这些系统的表面张力,而关联时又分别引入了组成无关和相关的二元交互作用参数。研究发现,对于大部分常规混合液体以及组分结构性质相近的混合液体,采用组成无关的二元参数即可令结果满意；而对于一些强极性系统和组分结构性质相差较大的混合液体,则需要引入组成相关的二元参数才能使计算结果和实验数据保持较高的一致性。采用优化得到的二元交互作用参数可成功地预测多元系统的表面张力。
In this paper, the associating square-well chain fluid equation of state with variable well-width range (ASWCF-VR EoS) was developed by coupling the SWCF-VR EoS with an association model for dimerization. The EoS was used to reproduce the thermodynamic properties of associating fluids such as pVT behavior, phase equilibria, enthalpy changes. In addition, the relationships between the molecular parameters and molar masses of some homologues were investigated. Subsequently, an EoS-based surface tension model was established with the combination of the ASWCF-VR EoS and Butler model.
The molecular parameters of78pure associating fluids were obtained by correlating the saturated vapor pressures and liquid molar volumes. The overall average absolute deviations (AADs) between correlated and experimental data are0.76%for vapor pressures and0.75%for molar volumes. The optimized molecular parameters were employed to predict the vaporization enthalpies with an overall AAD of3.84%. The results substantiate the reliability of the ASWCF-VR EoS for pure associating fluids. It is observed that there are the functional relationships between the molecular parameters and molar masses of some homologues, especially the high linear relationships between non-associating parameters and molar masses validated by the high squares(R2>0.98) of their correlation coefficients. Through the relationships, the pVT properties of other homologue members of the homologues were satisfactorily predicted, which laid a solid foundation to develop the group-contribution ASWCF-VR EoS. With the introduction of the standard Lorentz-Berthelot rule and adjustable binary interaction parameters, the ASWCF-VR EoS was applied to fluid mixtures. The vapor-liquid equilibria of binary associating mixtures under both reduced and elevated pressures were successfully correlated with the temperature-independent binary parameters. By use of the binary parameters, the ASWCF-VR EoS can well predict the vapor-liquid equiliria of multicomponent mixtures. Due to the wide temperature ranges and complicated phase coexistence curves, the temperature dependency of the binary interaction parameters are required in calculating the gas-liquid equilibria of CO2+methanol and CO2+ethanol and liquid-liquid equilibria of conventional associating systems.
In the ASWCF-VR EoS, ionic liquids (ILs) were treated as the square-well chain fluids with hydrogen-bonding. Their associating parameters were presented according to those of alkanols. while the non-associating parameters were obtained by fitting their experimental densities to the EoS. It is found that the overall AAD for44ILs is only0.06%. Moreover, the non-associating parameters of [Cnmim][NTf2] family vary with molar masses linearly and squares (R2) of the correlation coefficients are greater than0.985. With these expressions, the densities of other members can reliably be predicted over a wide temperature and pressure range. The saturated vapor pressures of several [Cnmim][NTf2] members estimated by ASWCF-VR EoS have the same order of magnitudes with experimental ones and their predicted vaporization of enthalpies are also close to experimental ones. By using the above molecular parameters and temperature-independent adjustable binary parameters, the ASWCF-VR EoS was successfully extended to binary systems containing ILs with an overall bubble pressure AAD of6.89%. The temperature-dependent parameters were employed to describe the solubilities of CO2in ILs and the liquid-liquid equilibria of binary systems containing ILs more accurately. The treatment can lead to the excellent representation of the abrupt slope changes of pressure-composition curves for CO2+IL systems. However, the big deviations between correlated and experimental results for an aqueous IL solution were obseved as a result of the ignorance of the electrostatic interaction.
A surface tension model for liquid mixtures was proposed by integrating the ASWCF-VR EoS into the Butler model and applied to various liquid mixtures such as conventional liquid mixtures, aqueous alcohol-amine solution, binary IL-containing systems, binary polymer-containing systems and liquid alloys. In this model, the effect of mixing on molar surface areas were taken into account and the temperature-dependency of binary interaction parameters was neglected. Both the predictions and correlations of binary liquid mixtures were given for comparison and the correlated results were achieved with both composition-independent and composition-dependent binary parameters. The results show that the composition-independent binary parameters caused good agreement between correlated and experimental data for the most of conventional liquid mixtures and the systems with similar components, while the composition-dependency of binary parameters need to be considered for the successful description of the surface properties of the strongly polar systems and the liquid mixtures with distinct components. With the optimized adjustable parameters, the ASWCF-VR EoS satisfactorily captured the surface tensions of multicomponent systems.
引文
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