Machine learning for molecular thermodynamics

J Ding, N Xu, MT Nguyen, Q Qiao, Y Shi, Y He… - Chinese Journal of …, 2021 - Elsevier
Thermodynamic properties of complex systems play an essential role in developing
chemical engineering processes. It remains a challenge to predict the thermodynamic …

Development of robust generalized models for estimating the normal boiling points of pure chemical compounds

A Varamesh, A Hemmati-Sarapardeh, B Dabir… - Journal of Molecular …, 2017 - Elsevier
In this communication, four different generalized methods have been developed to estimate
the normal boiling points of pure chemical compounds by using multilayer perceptron (MLP) …

Toward generalized models for estimating molecular weights and acentric factors of pure chemical compounds

A Hemmati-Sarapardeh, F Ameli, A Varamesh… - international journal of …, 2018 - Elsevier
In this work, four prompt and robust techniques have been used to introduce new
generalized models for estimation of the physical properties of pure substances, including …

A predictive method for constructing the distillation curve of petroleum fluids using their physical bulk properties

P Hosseinifar, H Shahverdi - Journal of Petroleum Science and …, 2021 - Elsevier
A new predictive method is presented to construct the distillation curve of different petroleum
fractions. The proposed model is capable of predicting both types of distillation data (ASTM …

Prediction of the ASTM and TBP distillation curves and specific gravity distribution curve for fuels and petroleum fluids

P Hosseinifar, H Shahverdi - The Canadian Journal of …, 2022 - Wiley Online Library
A predictive approach called the six‐point method is developed to construct distillation
curves of different petroleum fluids based on the information of six points of the distillation …

Generalized models for predicting the critical properties of pure chemical compounds

A Varamesh, A Hemmati-Sarapardeh… - Journal of Molecular …, 2017 - Elsevier
Critical properties of chemical compounds are of great importance as they are necessary for
estimating large variety of thermodynamic and physical properties by equations of state or …

Development of a generalized model for predicting the composition of homologous groups derived from molecular type analyses to characterize petroleum fractions

P Hosseinifar, H Shahverdi - Journal of Petroleum Science and …, 2021 - Elsevier
Two best-known molecular type analyses are PNA and SAP methods, which divide an olefin-
free fraction into the sub-fractions (Paraffins, Naphthenes, and Aromatics) and (Saturates …

Developing a new model for the determination of petroleum fraction PC-SAFT parameters to model reservoir fluids

P Hosseinifar, M Assareh, C Ghotbi - Fluid Phase Equilibria, 2016 - Elsevier
In this work, PC-SAFT, an equation of state based on perturbation theory, is applied to
predict the reservoir fluids phase behavior. PC-SAFT parameters for pure components have …

Comparison between multi-linear-and radial-basis-function-neural-network-based QSPR Models for the prediction of the critical temperature, critical pressure and …

M Banchero, L Manna - Molecules, 2018 - mdpi.com
Critical properties and acentric factor are widely used in phase equilibrium calculations but
are difficult to evaluate with high accuracy for many organic compounds. Quantitative …

Prediction of the dew point pressure for gas condensate using a modified Peng–Robinson equation of state and a four-coefficient molar distribution function

C Li, Y Peng, J Dong, L Chen - Journal of Natural Gas Science and …, 2015 - Elsevier
Gas condensate is mainly composed of highly valued hydrocarbons. Its high molecular
weight is derived from the quantity of heavy ends. Predicting the dew point pressure of gas …