{"id":2717,"date":"2026-03-27T12:05:25","date_gmt":"2026-03-27T12:05:25","guid":{"rendered":"https:\/\/jjeci.net\/?p=2717"},"modified":"2026-04-01T19:34:59","modified_gmt":"2026-04-01T19:34:59","slug":"co2-capture-using-a-citric-acid-and-n-methylmorpholine-deep-eutectic-solvent-a-computational-study","status":"publish","type":"post","link":"https:\/\/jjeci.net\/index.php\/2026\/03\/27\/co2-capture-using-a-citric-acid-and-n-methylmorpholine-deep-eutectic-solvent-a-computational-study\/","title":{"rendered":"CO2 Capture Using a Citric Acid and N Methylmorpholine Deep Eutectic Solvent: A Computational Study"},"content":{"rendered":"\n

Authors: Bara’ K. Al-Mahameed<\/strong><\/strong><\/p>\n\n\n\n

DOI: https:\/\/doi.org\/10.48103\/jjeci942026<\/a><\/p>\n\n\n\n

JORDANIAN JOURNAL OF ENGINEERING AND CHEMICAL INDUSTRIES (JJECI)<\/a><\/p>\n\n\n\n

Pages: 62- 44<\/p>\n\n\n\n

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Abstract<\/strong><\/h2>\n

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Highlights
\u2022 Citric acid and N-Methylmorpholine form stable and efficient DESs.
\u2022 DESs studied as novel solvents for CO\u2082 capture.
\u2022 Diffusion coefficient of CO2 in DES is 4.879\u00d7 10\u207b12 m2\/s.<\/p>\n

In recent years, scientists and researchers have been interested in developing effective methods to reduce atmospheric CO2 levels, due to their negative effects on the environment and human health. Deep eutectic solvents are considered promising alternatives for the future due to their attractive and distinctive properties. In this study, the citric acid and N-methylmorpholine were mixed to obtain a novel DES by forming a hydrogen bond between two components. Computational simulations, including molecular dynamics using LAMMPS with the General AMBER Force Field and density functional theory calculations, were performed to investigate CO\u2082 absorption behavior. The simulation system consisted of 140 citric acid molecules, 200 N-methylmorpholine molecules, and 40 CO\u2082 molecules. Structural,
transport, and reactivity properties were analyzed using radial distribution functions (RDF), mean square displacement (MSD), and quantum chemical descriptors. RDF analysis revealed pronounced intermolecular interactions between CO\u2082 molecules and the functional groups of the DES components, indicating preferential structuring around the solvent molecules. The diffusion coefficient calculated
from the MSD analysis was 4.879 \u00d7 10\u207b\u00b9\u00b2 m\u00b2 s\u207b\u00b9, suggesting moderate mobility of CO\u2082 molecules within the solvent environment.<\/p>\n

Paper type: Research Paper<\/p>\n

Keywords: Deep eutectic solvent, Capture of CO2, DFT, Molecular modeling, Computational simulation.<\/p>\n

Citation: Al-Mahameed, B. K. M., \u201cCO\u2082 Capture Using a Citric Acid and N-Methylmorpholine Deep Eutectic Solvent: A Computational Study,\u201d
Jordanian Journal of Engineering and Chemical Industries, Vol. 9, No. 1, pp: 44\u201362 (2026).333<\/p>\n\n\n

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<\/a><\/div><\/div>\n","protected":false},"excerpt":{"rendered":"

Authors: Bara’ K. Al-Mahameed DOI: https:\/\/doi.org\/10.48103\/jjeci942026 JORDANIAN JOURNAL OF ENGINEERING AND CHEMICAL INDUSTRIES (JJECI) Pages: 62- 44 \u00a0 Abstract \u00a0 Highlights \u2022 Citric acid and N-Methylmorpholine form stable and efficient DESs. \u2022 DESs studied as novel solvents for CO\u2082 capture. \u2022 Diffusion coefficient of CO2 in DES is 4.879\u00d7 10\u207b12 m2\/s. In recent years, scientists and …<\/p>\n","protected":false},"author":1,"featured_media":2739,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[71],"tags":[],"class_list":{"0":"post-2717","1":"post","2":"type-post","3":"status-publish","4":"format-standard","5":"has-post-thumbnail","7":"category-volume-6-issue-1-2026"},"_links":{"self":[{"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/posts\/2717","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/comments?post=2717"}],"version-history":[{"count":10,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/posts\/2717\/revisions"}],"predecessor-version":[{"id":2819,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/posts\/2717\/revisions\/2819"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/media\/2739"}],"wp:attachment":[{"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/media?parent=2717"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/categories?post=2717"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/jjeci.net\/index.php\/wp-json\/wp\/v2\/tags?post=2717"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}