Machine learning in thermodynamics: Prediction of activity coefficients by matrix completion
Activity coefficients, which are a measure of the nonideality of liquid mixtures, are a key
property in chemical engineering with relevance to modeling chemical and phase equilibria …
property in chemical engineering with relevance to modeling chemical and phase equilibria …
Graph neural networks for the prediction of infinite dilution activity coefficients
The use of predictive methods for physicochemical properties is of special interest given the
difficulties involved in the experimental determination of large chemical spaces. In this work …
difficulties involved in the experimental determination of large chemical spaces. In this work …
Combining molecular dynamics and machine learning to predict self-solvation free energies and limiting activity coefficients
J Gebhardt, M Kiesel, S Riniker… - Journal of chemical …, 2020 - ACS Publications
Computational prediction of limiting activity coefficients is of great relevance for process
design. For highly nonideal mixtures including molecules with directed interactions, methods …
design. For highly nonideal mixtures including molecules with directed interactions, methods …
Prediction of infinite‐dilution activity coefficients with neural collaborative filtering
Accurate prediction of infinite dilution activity coefficient (γ∞) for phase equilibria and
process design is crucial. In this work, an experimental γ∞ dataset containing 295 solutes …
process design is crucial. In this work, an experimental γ∞ dataset containing 295 solutes …
Gibbs–Helmholtz graph neural network: capturing the temperature dependency of activity coefficients at infinite dilution
The accurate prediction of physicochemical properties of chemical compounds in mixtures
(such as the activity coefficient at infinite dilution γij∞) is essential for developing novel and …
(such as the activity coefficient at infinite dilution γij∞) is essential for developing novel and …
An Interpretable Solute–Solvent Interactive Attention Module Intensified Graph-Learning Architecture toward Enhancing the Prediction Accuracy of an Infinite Dilution …
D Wu, Z Zhu, J Zhang, H Wen, S Jin… - Industrial & Engineering …, 2024 - ACS Publications
The infinite dilution activity coefficient (γ∞) is a significant thermodynamic property for phase
equilibrium prediction. Herein, a solute–solvent interactive attention module is proposed to …
equilibrium prediction. Herein, a solute–solvent interactive attention module is proposed to …
[HTML][HTML] Thermodynamically consistent vapor-liquid equilibrium modelling with artificial neural networks
A Carranza-Abaid, HF Svendsen, JP Jakobsen - Fluid Phase Equilibria, 2023 - Elsevier
Abstract An integration of Artificial Neural Networks (ANNs) and thermodynamics through
the application of Neural Network Programming (NNP) is proposed. Thermodynamic …
the application of Neural Network Programming (NNP) is proposed. Thermodynamic …
Influence of thermodynamically consistent data on artificial neural network modeling: Application to NH3 solubility data in room temperature ionic liquids
A general thermodynamic consistency of temperature, pressure, and solubility (TPx) data for
binary mixtures including, ammonia+ Room Temperature Ionic Liquids (ILs), has been …
binary mixtures including, ammonia+ Room Temperature Ionic Liquids (ILs), has been …
Influence of thermodynamically inconsistent data on modeling the solubilities of refrigerants in ionic liquids using an artificial neural network
In this work, a general thermodynamic consistency test is applied to analyze phase
equilibrium data (PTx) for binary refrigerant and ionic liquid mixtures. The Valderrama-Patel …
equilibrium data (PTx) for binary refrigerant and ionic liquid mixtures. The Valderrama-Patel …
An artificial neural network-based NRTL model for simulating liquid-liquid equilibria of systems present in biofuels production
HE Reynel-Ávila, A Bonilla-Petriciolet… - Fluid Phase …, 2019 - Elsevier
A new hybrid local composition model was developed for simulating the liquid-liquid
equilibria of systems involved in biofuels production. This model was based on the …
equilibria of systems involved in biofuels production. This model was based on the …