Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride

Abstract Deep eutectic solvents (DESs) have received much attention in modern green chemistry as inexpensive and easy to handle analogous ionic liquids. This work employed molecular dynamics techniques to investigate the structure and dynamics of a DES system composed of choline chloride and phenyl...

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Autores principales:	Parisa Jahanbakhsh Bonab, Alireza Rastkar Ebrahimzadeh, Jaber Jahanbin Sardroodi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/39aabfff0b214ddfb7c9e93a0035582f
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spelling	oai:doaj.org-article:39aabfff0b214ddfb7c9e93a0035582f2021-12-02T13:17:48ZInsights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride10.1038/s41598-021-85260-z2045-2322https://doaj.org/article/39aabfff0b214ddfb7c9e93a0035582f2021-03-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-85260-zhttps://doaj.org/toc/2045-2322Abstract Deep eutectic solvents (DESs) have received much attention in modern green chemistry as inexpensive and easy to handle analogous ionic liquids. This work employed molecular dynamics techniques to investigate the structure and dynamics of a DES system composed of choline chloride and phenyl propionic acid as a hydrogen bond donor and acceptor, respectively. Dynamical parameters such as mean square displacement, liquid phase self-diffusion coefficient and viscosity are calculated at the pressure of 0.1 MPa and temperatures 293, 321 and 400 K. The system size effect on the self-diffusion coefficient of DES species was also examined. Structural parameters such as liquid phase densities, hydrogen bonds, molecular dipole moment of species, and radial and spatial distribution functions (RDF and SDF) were investigated. The viscosity of the studied system was compared with the experimental values recently reported in the literature. A good agreement was observed between simulated and experimental values. The electrostatic and van der Waals nonbonding interaction energies between species were also evaluated and interpreted in terms of temperature. These investigations could play a vital role in the future development of these designer solvents.Parisa Jahanbakhsh BonabAlireza Rastkar EbrahimzadehJaber Jahanbin SardroodiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-18 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Parisa Jahanbakhsh Bonab Alireza Rastkar Ebrahimzadeh Jaber Jahanbin Sardroodi Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride
description	Abstract Deep eutectic solvents (DESs) have received much attention in modern green chemistry as inexpensive and easy to handle analogous ionic liquids. This work employed molecular dynamics techniques to investigate the structure and dynamics of a DES system composed of choline chloride and phenyl propionic acid as a hydrogen bond donor and acceptor, respectively. Dynamical parameters such as mean square displacement, liquid phase self-diffusion coefficient and viscosity are calculated at the pressure of 0.1 MPa and temperatures 293, 321 and 400 K. The system size effect on the self-diffusion coefficient of DES species was also examined. Structural parameters such as liquid phase densities, hydrogen bonds, molecular dipole moment of species, and radial and spatial distribution functions (RDF and SDF) were investigated. The viscosity of the studied system was compared with the experimental values recently reported in the literature. A good agreement was observed between simulated and experimental values. The electrostatic and van der Waals nonbonding interaction energies between species were also evaluated and interpreted in terms of temperature. These investigations could play a vital role in the future development of these designer solvents.
format	article
author	Parisa Jahanbakhsh Bonab Alireza Rastkar Ebrahimzadeh Jaber Jahanbin Sardroodi
author_facet	Parisa Jahanbakhsh Bonab Alireza Rastkar Ebrahimzadeh Jaber Jahanbin Sardroodi
author_sort	Parisa Jahanbakhsh Bonab
title	Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride
title_short	Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride
title_full	Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride
title_fullStr	Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride
title_full_unstemmed	Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride
title_sort	insights into the interactions and dynamics of a des formed by phenyl propionic acid and choline chloride
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/39aabfff0b214ddfb7c9e93a0035582f
work_keys_str_mv	AT parisajahanbakhshbonab insightsintotheinteractionsanddynamicsofadesformedbyphenylpropionicacidandcholinechloride AT alirezarastkarebrahimzadeh insightsintotheinteractionsanddynamicsofadesformedbyphenylpropionicacidandcholinechloride AT jaberjahanbinsardroodi insightsintotheinteractionsanddynamicsofadesformedbyphenylpropionicacidandcholinechloride
_version_	1718393326199111680

Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride

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