Comparative study of vapour-liquid equilibrium and density modelling of mixtures related to carbon capture and storage with the SRK, PR, PC-SAFT and SAFT-VR Mie equations of state for industrial uses

Abstract

Carbon capture and storage (CCS) is nowadays considered as one of the most promising methods to counterbalance the CO 2 emissions from the combustion of fossil fuels, natural gas processing, cement manufacturing, etc. In dealing with the transport and the storage of CO 2 -rich streams, design of a safe and optimum process requires the knowledge of thermophysical properties (especially density) of CO 2 -rich mixtures. Consequently, the development of accurate thermodynamic models to evaluate these properties plays a key role in the context of CCS. This work is focused on comparing the capability of four Equations of State (EoSs) in modelling the Vapour-Liquid Equilibrium (VLE) and the density of binary mixtures of interest in the field of CCS. Two Cubic EoSs (CEoS), the original Soave-Redlich-Kwong (SRK) and Peng-Robinson (PR) EoSs, and two Statistical Associating Fluid Theory-based EoSs, namely the Perturbed Chain (PC-SAFT) EoS and the Variable Range SAFT-VR MieEoS have been considered. These EoSs were compared (with both zero and regressed binary interaction parameters) with respect to VLE and density data of 108 binary mixtures of five main gaseous components (CO 2 , CH 4 , C 2 H 6 , N 2 , and H 2 S). Concerning the cubic EoS, the Peneloux volume translation was used to better correlate densities. The comparison reveals that on average the most accurate VLE and density predictions are obtained with the SAFTbased EoSs, while similar results in VLE calculations are obtained with the four EoSs when regressed binary interaction parameters are used. The SAFT-VR Mie EoS is on average more accurate for the description of VLE and density data than the other studied models.

Modeling the phase equilibria of asymmetric hydrocarbon mixtures using molecular simulation and equations of state

“…Furthermore, the % AARD‐EXP for the cubic EoS is similar to % AARD‐MC, while a higher difference is presented for PC‐SAFT. This higher variation of the % AARD value for PC‐SAFT is attributed to the VLE data at 244.26 K. The k ij parameters of PC‐SAFT EoS generally show higher sensitivity to the dataset used for the regression, compared to the respective ones of cubic EoS . However, similar sensitivity of the k ij parameters for the three EoS is shown when high temperature VLE GEMC simulation data are added.…”

Building Structure-Property Relationships of Cycloalkanes in Support of Their Use in Sustainable Aviation Fuels

“…This study relied on 22,904, 26,479, and 31,928 measurements of VLE, binary mixture density, and single-phase density, respectively. Perez et al (2017) concluded that SAFT EoSs methods for predicting density had accuracies better than 3.0% AAD% (Percent Absolute Average Deviation) for all chemical systems studied, and an average AAD% of 1.16. All data taken together, the SAFT EoS was superior to other EoS methods studied.…”

Расчет Коэффициента Сверхсжимаемости Основных Компонент Природного Газа Методом Молекулярной Динамики

“…), знание которых необходимо для рационального проектирования разработки га зовых и газоконденсатных месторождений, а так же в технологических процессах при транспорти ровке и переработке добываемого сырья. В работе [2] .…”

“…Основной подход к определению коэффициента сверхсжимаемости углеводородных смесей осно ван на использовании уравнения состояния. Нес мотря на то, что большинство уравнений состоя ния было предложено еще в XX в., их сравнитель ный анализ и модификация продолжается и по сей день [2,3]. Следует отметить, что практически все уравнения являются эмпирическими связями, ко торые требуют точной «настройки» коэффициен тов парного взаимодействия между парами углево дородов, что не всегда возможно реализовать в условиях недостатка экспериментальных данных.…”