Vapor–liquid equilibria for nitrogen with 2-hexanol, 2-heptanol, or 2-octanol binary systems

Weng, Wen-Lu; Chen, Jui-Tang; Chang, Jiyoung; Chang, Su-Lien

doi:10.1016/j.fluid.2006.08.005

Cited by 3 publications

(1 citation statement)

References 19 publications

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“…A dataset containing mole fraction solubility values (χ) for 280 liquid solvents at 298.15 K and 1 atm was collected (Table S1, Supporting Information) from IUPAC reports, − scientific literature, − and patents. , The mole fraction solubility for a binary (gas–liquid) system is defined as where n (g) is the amount of the dissolved gas and n (l) is the amount of solvent.…”

Section: Materials and Methodsmentioning

confidence: 99%

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Orlov

Demenko

Bignaud

et al. 2021

Environ. Sci. Technol.

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The removal of CO 2 from gases is an important industrial process in the transition to a lowcarbon economy. The use of selective physical (co-)solvents is especially perspective in cases when the amount of CO 2 is large as it enables one to lower the energy requirements for solvent regeneration. However, only a few physical solvents have found industrial application and the design of new ones can pave the way to more efficient gas treatment techniques. Experimental screening of gas solubility is a labor-intensive process, and solubility modeling is a viable strategy to reduce the number of solvents subject to experimental measurements. In this paper, a chemoinformatics-based modeling workflow was applied to build a predictive model for the solubility of CO 2 and four other industrially important gases (CO, CH 4 , H 2 , N 2 ). A dataset containing solubilities of gases in 280 solvents was collected from literature sources and supplemented with the new data for six solvents measured in the present study. A modeling workflow based on the usage of several state-of-the-art machine learning algorithms was applied to establish quantitative structure-solubility relationships. The best models were used to perform virtual screening of the industrially produced chemicals. It enabled the identification of compounds with high predicted CO 2 solubility and selectivity towards the other gases. The prediction for one of the compounds − 4-Methylmorpholine was confirmed experimentally. SYNOPSIS STATEMENTDeveloping better solvents for selective CO 2 capture is crucial for reaching net-zero emissions targets.4

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Section: Materials and Methodsmentioning

confidence: 99%

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Orlov

Demenko

Bignaud

et al. 2021

Environ. Sci. Technol.

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High-pressure fluid-phase equilibria: Experimental methods and systems investigated (2005–2008)

Fonseca

Dohrn

Peper

2011

Fluid Phase Equilibria

248

155

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Vapor-Liquid equilibria of the systems 1-octanol/nitrogen and 1-octanol/oxygen at pressures from 3 to 9 MPa and temperatures up to 613 K – Measured in a microcapillary with Raman spectroscopy

Fechter

Koschack

Braeuer

2022

Fuel

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Vapor–liquid equilibria for nitrogen with 2-hexanol, 2-heptanol, or 2-octanol binary systems

Cited by 3 publications

References 19 publications

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

High-pressure fluid-phase equilibria: Experimental methods and systems investigated (2005–2008)

Vapor-Liquid equilibria of the systems 1-octanol/nitrogen and 1-octanol/oxygen at pressures from 3 to 9 MPa and temperatures up to 613 K – Measured in a microcapillary with Raman spectroscopy

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Vapor–liquid equilibria for nitrogen with 2-hexanol, 2-heptanol, or 2-octanol binary systems

Cited by 3 publications

References 19 publications

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO2 Absorption

High-pressure fluid-phase equilibria: Experimental methods and systems investigated (2005–2008)

Vapor-Liquid equilibria of the systems 1-octanol/nitrogen and 1-octanol/oxygen at pressures from 3 to 9 MPa and temperatures up to 613 K – Measured in a microcapillary with Raman spectroscopy

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Product

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About

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption

Chemoinformatics-Driven Design of New Physical Solvents for Selective CO₂ Absorption