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removal of carbon dioxide by phosphonium-based amino acid ionic liquids: molecular dynamics simulation
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نویسنده
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taji kobra ,moosavi fatemeh
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منبع
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بيست و سومين كنفرانس شيمي فيزيك انجمن شيمي ايران - 1400 - دوره : 23 - بیست و سومین کنفرانس شیمی فیزیک انجمن شیمی ایران - کد همایش: 00210-50174 - صفحه:0 -0
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چکیده
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Molecular dynamics simulation was performed to capture co2 by using nontoxic solvents. tetrabutylphosphonium cation coupled with glycinate amino acid anion was simulated in order to compare the functionalization effect on gas capturing. the results demonstrated that functionalized ionic liquid with carboxylic group is the most favoured ionic liquid and its interaction with co2 is due to the anion.
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کلیدواژه
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molecular dynamics simulation; carbon dioxide capture; phosphonium-based ionic liquids; radial distribution function.
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آدرس
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, iran, , iran
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Authors
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