Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software-Reference-Cited by-同舟云学术

Solving Chemical Absorption Equilibria using Free Energy and Quantum Chemistry Calculations: Methodology, Limitations, and New Open-Source Software

Published:2023-04-20 Issue:9 Volume:19 Page:2616-2629
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Polat H. Mert¹,de Meyer Frédérick²³,Houriez Céline³,Moultos Othonas A.¹^ORCID,Vlugt Thijs J. H.¹^ORCID

Affiliation:

1. Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical Engineering, Delft University of Technology, Leeghwaterstraat 39, Delft 2628CB, The Netherlands

2. CCUS R&D Program, Gas & Low Carbon Entity, OneTech, TotalEnergies S.E., 92078 Paris, France

3. Mines Paris, PSL University, Center for Thermodynamics of Processes (CTP), 77300 Fontainebleau, France

Funder

Total

Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00144

Reference83 articles.

1. CALCULATION OF COMPLEX CHEMICAL EQUILIBRIA

2. Combined Steam Reforming of Methane and Formic Acid To Produce Syngas with an Adjustable H2:CO Ratio

3. Accurately Predicting CO2 Reactive Absorption Properties in Aqueous Alkanolamine Solutions by Molecular Simulation Requiring No Solvent Experimental Data

4. Simulating the Reactions of CO2 in Aqueous Monoethanolamine Solution by Reaction Ensemble Monte Carlo Using the Continuous Fractional Component Method

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