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Sardroodi, Jaber, Baranipour, samaneh, Dabbagh Hosseini pour, mitra, Rastkar Ebrahimzadeh, alireza, Avestan, Mohammad Sadegh. (1402). Molecular insight into dynamic and structural properties of the deep eutectic solvent based on Choline Chloride and Stearic acid A molecular dynamics study. , 2(1), 47-58. doi: 10.22049/cic.2023.28350.1030
Jaber Sardroodi; samaneh Baranipour; mitra Dabbagh Hosseini pour; alireza Rastkar Ebrahimzadeh; Mohammad Sadegh Avestan. "Molecular insight into dynamic and structural properties of the deep eutectic solvent based on Choline Chloride and Stearic acid A molecular dynamics study". , 2, 1, 1402, 47-58. doi: 10.22049/cic.2023.28350.1030
Sardroodi, Jaber, Baranipour, samaneh, Dabbagh Hosseini pour, mitra, Rastkar Ebrahimzadeh, alireza, Avestan, Mohammad Sadegh. (1402). 'Molecular insight into dynamic and structural properties of the deep eutectic solvent based on Choline Chloride and Stearic acid A molecular dynamics study', , 2(1), pp. 47-58. doi: 10.22049/cic.2023.28350.1030
Sardroodi, Jaber, Baranipour, samaneh, Dabbagh Hosseini pour, mitra, Rastkar Ebrahimzadeh, alireza, Avestan, Mohammad Sadegh. Molecular insight into dynamic and structural properties of the deep eutectic solvent based on Choline Chloride and Stearic acid A molecular dynamics study. , 1402; 2(1): 47-58. doi: 10.22049/cic.2023.28350.1030

Molecular insight into dynamic and structural properties of the deep eutectic solvent based on Choline Chloride and Stearic acid A molecular dynamics study

Communications In Catalysis
دوره 2، شماره 1، مرداد 2023، صفحه 47-58    اصل مقاله (520.51 K)
نوع مقاله: Original Article
شناسه دیجیتال (DOI): 10.22049/cic.2023.28350.1030
نویسندگان
Jaber Sardroodi* 1؛ samaneh Baranipour1؛ mitra Dabbagh Hosseini pour1؛ alireza Rastkar Ebrahimzadeh1؛ Mohammad Sadegh Avestan2
1Molecular Science and Engineering Research Group (MSERG), Molecular Simulation Lab, Azarbaijan Shahid Madani University, Tabriz, Iran
2Department of Chemistry, University of Cincinnati, Cincinnati, OH 45221, United States
چکیده
In this work, the Structural and dynamic properties of eutectic solvents of choline chloride (Ch+ Cl-) and stearic acid (STA) were investigated using molecular dynamics simulations. Structural properties of the binary mixture of STA and [Ch +] [Cl-] with a molar ratio of 1:1 show a strong interaction between the (COOH) of STA and Cl - anion in the binary mixture. Compared to the low molecular mass of the chloride anion, the strong interaction between the anion and HBD led to a decrease in the migration of this ion compared to acid. The results showed that Cl- anion is an effective species in binary mixtures, playing a key role formation of deep eutectic solvents.
کلیدواژه‌ها
MD Simulations؛ Stearic acid؛ Choline chloride؛ Deep eutectic solvent؛ Dynamic and Structural properties
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