TY - JOUR
T1 - Estimation of the interaction parameters between carbon dioxide and an organic solvent by the Peng–Robinson equation of state via an artificial neural network
AU - Matsukawa, Hiroaki
AU - Otake, Katsuto
N1 - Publisher Copyright:
© 2024
PY - 2024/10
Y1 - 2024/10
N2 - The equation of state (EoS) is a tool for estimating the thermodynamic and physical properties of compounds, including mixtures, across a range of temperatures and pressures. When dealing with mixtures, a mixing rule is required to calculate the mixture parameters. Mixing rules may involve interaction parameters, such as kij and lij, that correct for differences between components. However, obtaining this data requires specialized equipment and techniques and significant measurement time, resulting in limited reported EoS parameters. In this study, we introduce an artificial neural network (ANN) to predict interaction parameters in the van der Waals one-fluid mixing rule. These parameters are used to calculate the physical properties of mixtures using the Peng–Robinson (PR) EoS. The interaction parameters are used in two cases, namely the one-parameter and two-parameter mixing rules (OP and TP, respectively), in which only kij and both kij and lij are employed, respectively. The vapor–liquid equilibrium (VLE) data of CO2/organic solvent binary systems are collected and correlated by the PR EoS to construct a database of 1286 and 1292 parameters for the OP and TP, respectively. The molecular weight, critical temperature and pressure, acentric factor of the organic solvent, and temperature are used as input parameters for the ANN. In addition, we optimize the structure of the ANN by changing the activation function, number of neurons, and number of hidden layers. The optimized ANN uses a tanh activation function. Hidden layers are used for both the OP and TP, along with 40 and 50 neurons, respectively. The results confirm that the model can determine the interaction parameters of the PR EoS, which can be used to estimate the VLE. These results are useful for incorporation into process simulators for chemical process design.
AB - The equation of state (EoS) is a tool for estimating the thermodynamic and physical properties of compounds, including mixtures, across a range of temperatures and pressures. When dealing with mixtures, a mixing rule is required to calculate the mixture parameters. Mixing rules may involve interaction parameters, such as kij and lij, that correct for differences between components. However, obtaining this data requires specialized equipment and techniques and significant measurement time, resulting in limited reported EoS parameters. In this study, we introduce an artificial neural network (ANN) to predict interaction parameters in the van der Waals one-fluid mixing rule. These parameters are used to calculate the physical properties of mixtures using the Peng–Robinson (PR) EoS. The interaction parameters are used in two cases, namely the one-parameter and two-parameter mixing rules (OP and TP, respectively), in which only kij and both kij and lij are employed, respectively. The vapor–liquid equilibrium (VLE) data of CO2/organic solvent binary systems are collected and correlated by the PR EoS to construct a database of 1286 and 1292 parameters for the OP and TP, respectively. The molecular weight, critical temperature and pressure, acentric factor of the organic solvent, and temperature are used as input parameters for the ANN. In addition, we optimize the structure of the ANN by changing the activation function, number of neurons, and number of hidden layers. The optimized ANN uses a tanh activation function. Hidden layers are used for both the OP and TP, along with 40 and 50 neurons, respectively. The results confirm that the model can determine the interaction parameters of the PR EoS, which can be used to estimate the VLE. These results are useful for incorporation into process simulators for chemical process design.
KW - Artificial neural network
KW - Carbon dioxide
KW - Peng–Robinson equation of state
KW - Van der Waals one-fluid mixing rule
KW - Vapor–liquid phase equilibrium
UR - http://www.scopus.com/inward/record.url?scp=85198233383&partnerID=8YFLogxK
U2 - 10.1016/j.fluid.2024.114174
DO - 10.1016/j.fluid.2024.114174
M3 - Article
AN - SCOPUS:85198233383
SN - 0378-3812
VL - 585
JO - Fluid Phase Equilibria
JF - Fluid Phase Equilibria
M1 - 114174
ER -