دانشگاه شهید مدنی آذربایجان

 آمار

تعداد نشریات6
تعداد شماره‌ها121
تعداد مقالات1,448
تعداد مشاهده مقاله1,555,699
تعداد دریافت فایل اصل مقاله1,459,774
Sardroodi, Jaber, Baranipour, samaneh, Jabbarvand Behrooz, nasrin, Rastkar Ebrahimzadeh, Alireza, Avestan, Mohammad Sadegh. (1402). Investigation of Menthol and Caprylic acid based Deep Eutectic Solvent from the Point of View of Molecular Dynamics Simulation and COSMO-RS. , 2(1), 35-46.
Jaber Sardroodi; samaneh Baranipour; nasrin Jabbarvand Behrooz; Alireza Rastkar Ebrahimzadeh; Mohammad Sadegh Avestan. "Investigation of Menthol and Caprylic acid based Deep Eutectic Solvent from the Point of View of Molecular Dynamics Simulation and COSMO-RS". , 2, 1, 1402, 35-46.
Sardroodi, Jaber, Baranipour, samaneh, Jabbarvand Behrooz, nasrin, Rastkar Ebrahimzadeh, Alireza, Avestan, Mohammad Sadegh. (1402). 'Investigation of Menthol and Caprylic acid based Deep Eutectic Solvent from the Point of View of Molecular Dynamics Simulation and COSMO-RS', , 2(1), pp. 35-46.
Sardroodi, Jaber, Baranipour, samaneh, Jabbarvand Behrooz, nasrin, Rastkar Ebrahimzadeh, Alireza, Avestan, Mohammad Sadegh. Investigation of Menthol and Caprylic acid based Deep Eutectic Solvent from the Point of View of Molecular Dynamics Simulation and COSMO-RS. , 1402; 2(1): 35-46.

Investigation of Menthol and Caprylic acid based Deep Eutectic Solvent from the Point of View of Molecular Dynamics Simulation and COSMO-RS

Communications In Catalysis
دوره 2، شماره 1، مرداد 2025، صفحه 35-46    اصل مقاله (472.68 K)
نوع مقاله: Original Article
نویسندگان
Jaber Sardroodi* 1؛ samaneh Baranipour1؛ nasrin Jabbarvand Behrooz1؛ 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
Abstract
The widespread use of toxic and volatile organic solvents has led to a new challenge in the industry. In this regard, the design of green and biodegradable solvents such as deep eutectic solvents (DESs) has attracted a lot of attention. Molecular-level description of the interactions between HBA and HBA can provide a valuable perspective for the design of these green solvents. In order to, COSMO-RS was used for screening potential DESs qualitatively. Then, we herein performed molecular dynamics (MD) simulations on DES based on Caprylic acid (CAP) and menthol (MEN) which is very widely used in the process of separating pollutants and biomolecules from the water environment and it was observed that the hydroxyl group of menthol plays a key role in the formation of deep eutectic solvents based on MEN and CAP.
کلیدواژه‌ها
DESs؛ MD؛ Spatial distribution function؛ Mean-Square Displacement؛ Caprylic acid؛ Menthol
مراجع
[1] Brennecke, J.F. Maginn, E.J. American Institute of Chemical Engineers. AIChE Journal. 2001, 47- 84.

[2] Zhang, Q. Vigier, K.D.O. Royer, S. Jérôme, F. Chemical Society Reviews. 2012, 7108-46.

[3] Li, X. Wan, M. Gao, L. Fang, W. Scientific reports. 2016, 1-17.

[4] Kirchhoff, M.M. Environmental science & technology. 2003, 5349-53.

[5] Sas, O.G. Villar, L. Domínguez, Á. González, B. Macedo, E.A Environmental Technology & Innovation. 2022, 25-37.

[6] Humphrey, W. Dalke, A. Schulten, K. Journal of molecular graphics. 1996, 33-38.

[7] Wojeicchowski, J.P. Ferreira, A.M. Abranches, D.O. Mafra, M.R. Coutinho, J.A. ACS Sustainable Chemistry & Engineering, 2020,12132-41.

[8] Martínez, L. Andrade, R. Birgin, E.G. Martínez, J.M. Journal of computational chemistry. 2009, 157-164.

[9] Acun, B. Hardy, D.J. Kale, L.V. Li, K. Phillips, J.C. Stone, J.E. IBM journal of research and development. 2018, 1-4.

[10] Davidchack, R.L. Handel, R. Tretyakov, M. The Journal of chemical physics. 2009, 130-136

[11] Papapetrou, A. Proceedings of the Physical Society. Section A. 1951,  57-64.

[12] Sneha, P. Doss, C.G.P. Advances in protein chemistry and structural biology. 2016,181-224.

[13] Shah, D. Mansurov, U. Mjalli, F.S. Physical Chemistry Chemical Physics. 2019, 17200-8.

[14] Zikri, A.T. Pranowo, H.D. Haryadi, W. Indonesian Journal of Chemistry. 2020, 383-90.

[15] Reddy, T.D.N. Mallik, B.S. Physical Chemistry Chemical Physics. 2017,10358-70.

[16] Brehm, M. Kirchner, B. ACS Publications, 2011.

[17] Perkins, S.L. Painter, P. Colina, C.M. The Journal of Physical Chemistry B. 2013 10250-60.

[18] Kowsari, M.H. Fakhraee, M. Journal of Chemical & Engineering Data. 2015, 551-60.

[19] Marsh, K.N. ACS Publications, 2006.

[20] Lemaoui, T. Darwish, A.S. Hammoudi, N.E.H. Abu Hatab, F. Attoui, A., Alnashef, I.M. Industrial & Engineering Chemistry Research. 2020, 13343-54.

آمار
تعداد مشاهده مقاله: 375
تعداد دریافت فایل اصل مقاله: 400


سامانه مدیریت نشریات علمی. قدرت گرفته از سیناوب