Numerous studies have been presented for modeling of water containing systems with the perturbed-chain statistical associating fluid theory (PC-SAFT) equation of state (EOS), and more than 20 water parameter sets have been published with emphasis on different applications. In this work, eight of these sets and new estimated parameters with different association schemes are systematically compared on describing properties of pure water, the liquid−liquid equilibria (LLE) of water with hydrocarbons, and the vapor−liquid (VLE) and/or vapor−liquid−liquid equilibria (VLLE) of water with 1-alcohols. An interactive procedure is further proposed for including the LLE of water with hydrocarbons into the pure fluid parameter estimation. The results show that it is possible for PC-SAFT to give an accurate description of the LLE of water and hydrocarbons while retaining satisfactory accuracy for both vapor pressure and saturated liquid density of water. For the aforementioned aqueous systems, the PC-SAFT correlations using the newly developed parameters are compared with the corresponding correlations of the cubic plus association EOS. The two models show comparable results for phase equilibria, and both of them fail to describe second-order derivative properties of water, i.e., residual isochoric heat capacity and speed of sound. The ability of the models to predict the monomer (free site) fractions of saturated pure water is investigated and discussed from various aspects. The results suggest that more experimental or theoretical studies are needed.

Asphaltene precipitation has been one of the major problems in the oil industry, and its modeling is still believed to be a quite complex issue due to the different characteristics of thousands of heavy components in crude oil. There have been several attempts to model asphaltene precipitation using various equations of state and empirical models. In the past few years, association models based on CPA and SAFT equations of state have been found to be promising models for studies of asphaltene precipitation. In this work, we compare asphaltene precipitation results obtained from different modeling approaches based on CPA, PC-SAFT with association (PC-SAFT (WA)), and PC-SAFT without association (PC-SAFT (WOA)) models. While the modeling approaches for the CPA and PC-SAFT (WOA) have been described before in various literature, the modeling approach for PC-SAFT (WA) is proposed in this work. All three models require the same number of experimental data points (at least three upper onset pressures and one bubble pressure) in order to obtain model parameters. Different types of asphaltene phase behavior for different reservoir fluids, where asphaltene solubility either decreases or increases with temperature, and where asphaltene precipitation occurs during reservoir fluid depressurization, and the effect of gas injection are studied in order to investigate thoroughly the potential and reliability of the models. A total of five reservoir fluids and one model oil are studied with all three models. It is found that the modeling approach with the CPA EoS is more reliable compared to the other two approaches used in this study. The advantage of the association term to describe interactions between asphaltene and other stock tank oil (STO) heavy components is also evident from this study. The sensitivity of SARA data to the modeling approach based on PC-SAFT (WOA) is also analyzed. Finally, the relationship between the binary interaction parameter of the asphaltene–CO 2 pair and crossover temperature, below which asphaltene solubility increases in reservoir fluid, with CO 2 gas injection is also studied.

An extensive comparison of SRK, CPA, and PC-SAFT for the speed of sound in normal alkanes has been performed. The results reveal that PC-SAFT captures the curvature of the speed of sound better than cubic EoS, but the accuracy is not satisfactory. Two approaches have been proposed to improve PC-SAFT's accuracy for speed of sound: (i) putting speed of sound data into parameter estimation; (ii) putting speed of sound data into both universal constants regression and parameter estimation. The results have shown that the second approach can significantly improve the speed of sound (3.2%) prediction while keeping acceptable accuracy for the primary properties, i.e. vapor pressure (2.1%) and liquid density (1.5%). The two approaches have also been applied to methanol, and both give very good results.

Ionic liquids (ILs) are used as electrolytes in high-performance lithium-ion batteries, which can effectively improve battery safety and energy storage capacity. All atom molecular dynamics simulation and experiment were combined to investigate the effect of the concentration of lithium salt on the performance of electrolytes of four IL solvents ([C n mim][TFSI] and [C n mim][FSI], n = 2, 4). The IL electrolytes exhibit higher density and viscosity; meanwhile, larger lithium ion transfer numbers as the concentration of LiTFSI increases. Furthermore, in order to explore the effect of the concentration of lithium salt on the ionic associations of Li + and anion of IL, the microstructures of the lithium salt in various IL electrolytes at different concentrations were investigated. The structural analysis indicated that strong bidentate and monodentate coordination was found between Li + and anion of all IL electrolytes. Both cis and trans isomerism of [FSI] − were observed in [FSI] −-type IL electrolyte systems. Furthermore, the existence of the ion cluster [Li[anion] x ] (x−1)− in IL electrolytes and the cluster became more closed and compact as the concentration of LiTFSI increases.

Bifunctional protic ionic liquids were prepared and they showed high activity for conversion of CO2 with epoxides at mild temperature (30–50 °C) and 1 bar CO2.