Calculation of Solid-Liquid-Gas Equilibrium for Binary Systems Containing CO2
Calculation of Solid-Liquid-Gas Equilibrium for Binary Systems Containing CO2
复制标题
含 CO2 二元体系固-液-气平衡的计算
DOI：
10.1021/ie801179a
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发表时间：
2009-04
影响因子：
4.2
通讯作者：
Henrique A Matos
中科院分区：
文献类型：
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作者：
Edmundo Gomes de Azevedo;Jindui Hong;Jun Li;Hui Chen;Henrique A Matos
通过选择合适的纯固体蒸气压和纯液体蒸气压的关系，证明了两个典型的纯固体逸度方程是相同的。在纯固体逸度的基础上，建立了纯物质在CO2存在下的固液气（SLG）共存曲线的半预测模型（SMS）和与GE模型相结合的计算模型（CMG）。对于SMS模型，采用Peng−罗宾逊状态方程（PR-EoS）和货车德尔瓦尔斯单流体混合规则关联溶质在CO2中的溶解度，得到相互作用参数k12，并通过两种方法预测SLG共存线：一种是采用状态方程计算溶质在液相中的逸度系数（SMS-φ）;另一种是采用UNIFAC模型计算的液相中溶质的活度系数（SMS-γ）。对于CMG模型，PR-EoS与线性组合…
Two equations typically used for the pure-solid fugacity proved to be identical by selecting an appropriate relation for the pure-solid vapor pressure and the pure-liquid vapor pressure. On the basis of the pure-solid fugacity, a semipredictive model using solubility data (SMS) and a calculation model combining with GE models (CMG) were developed to calculate the solid−liquid−gas (SLG) coexistence lines of pure substances in the presence of CO2. For the SMS model, the Peng−Robinson equation of state (PR-EoS) with the van der Waals one-fluid mixing rule is used to correlate the solute solubility in CO2 to obtain the interaction parameter k12, which is further employed to predict the SLG coexistence lines by two methods: one adopts the fugacity coefficient of the solute in the liquid phase by an equation of state calculation (SMS-φ); the other uses the activity coefficient of the solute in the liquid phase calculated from the UNIFAC model (SMS-γ). For the CMG model, the PR-EoS with the linear combination of...