Descriptive and predictive models for Henry’s law constant of CO 2  in ionic liquids: A QSPR study

Ghaslani, Diako; Gorji, Zahra Eshaghi; Gorji, Ali Ebrahimpoor; Riahi, Siavash

doi:10.1016/j.cherd.2016.12.020

Cited by 29 publications

(7 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It is noted that pCO 2 refers to the partial pressure of CO 2 gas when solution reaches equilibrium. Henry’s Law converts pCO 2 to dissolved carbon dioxide concentration (Ghaslani et al, 2017).…”

Section: The Dco2 Measurement Based On Spectrometric Methodsmentioning

confidence: 99%

Recent progress of dissolved carbon dioxide measurement technologies based on optical methods

Wang

2018

Transactions of the Institute of Measurement and Control

View full text Add to dashboard Cite

This paper sums up the developments and achievements of optical methods in the field of dissolved carbon dioxide measurement based on past work. The dissolved CO2 measurement in optical methods is highly applied owing to high sensitivity, fast response and greater versatility with more attention people paid to greenhouse effect. In this article, the measuring is mainly partitioned into fluorescent methods, spectrometric methods and specific optical methods like evanescent field method. Principles, characteristics and structures in previous research are described in detail and our own ideas and perspectives in tendency of dissolved carbon dioxide sensing are emphasized lastly.

show abstract

Section: The Dco2 Measurement Based On Spectrometric Methodsmentioning

confidence: 99%

Recent progress of dissolved carbon dioxide measurement technologies based on optical methods

Wang

2018

Transactions of the Institute of Measurement and Control

View full text Add to dashboard Cite

show abstract

“…Katritzky et al developed two‐ to four‐parameter models for the partition coefficients of organic solutes in eight different ILs . Recently, QSPR models have been used to examine CO 2 and H 2 S solubility in ILs.…”

Section: Predictive Computational Modeling Of Gas Solubility In Ilsmentioning

confidence: 99%

The solubility of gases in ionic liquids

Shiflett

Maginn

2017

AIChE Journal

View full text Add to dashboard Cite

In this Perspective, we provide a detailed discussion of the techniques and methods used for determining the solubility of gases in ionic liquids (ILs). This includes various experimental measurement techniques, equation of state (EOS) modeling, and predictive molecular‐based modeling. Many of the key papers from the past 15 years are discussed and put into the context of the latest advances in the field. Limitations of these methods plus future developments and new research opportunities are discussed. © 2017 American Institute of Chemical Engineers AIChE J, 2017

show abstract

“…These Quantitative Structure Property Relationships (QSPR) 16 are often based on nonlinear approaches like artificial neural networks or support vector machines. In some cases, techniques from ML have been used for descriptor selection, such as the Replacement Method 17,18 and Genetic Algorithm techniques 17,19 . All of these methods are restricted to a special class of systems: they either only consider aqueous solutions 13–15,17,18,20 or can only be applied for the prediction of the Henry's law constant of a single solute in different ionic liquids 12,19 .…”

Section: Introductionmentioning

confidence: 99%

Prediction of Henry's law constants by matrix completion

2022

View full text Add to dashboard Cite

Methods for predicting Henry's law constants H ij are important as experimental data are scarce. We introduce a new machine learning approach for such predictions: matrix completion methods (MCMs) and demonstrate its applicability using a data base that contains experimental H ij values for 101 solutes i and 247 solvents j at 298 K. Data on H ij are only available for 2661 systems i + j. These H ij are stored in a 101 Â 247 matrix; the task of the MCM is to predict the missing entries. First, an entirely data-driven MCM is presented. Its predictive performance, evaluated using leave-one-out analysis, is similar to that of the Predictive Soave-Redlich-Kwong equation-of-state (PSRK-EoS), which, however, cannot be applied to all studied systems. Furthermore, a hybrid of MCM and PSRK-EoS is developed in a Bayesian framework, which yields an unprecedented performance for the prediction of H ij of the studied data set.

show abstract

Descriptive and predictive models for Henry’s law constant of CO 2 in ionic liquids: A QSPR study

Cited by 29 publications

References 43 publications

Recent progress of dissolved carbon dioxide measurement technologies based on optical methods

Recent progress of dissolved carbon dioxide measurement technologies based on optical methods

The solubility of gases in ionic liquids

Prediction of Henry's law constants by matrix completion

Contact Info

Product

Resources

About