ArticleScientific reports2021
Insights into the interactions and dynamics of a DES formed by phenyl propionic acid and choline chloride.
Article in Scientific reports, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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Who cites it
8 citing papers in PubMed.
- Lessons Learned on Obtaining Reliable Conductivity Estimates From Molecular Dynamics Simulations.Chemphyschem : a European journal of chemical physics and physical chemistry · 2026Article
- Molecular dynamics and COSMO-RS model of menthol-fatty acid deep eutectic solvents: thermodynamic, structural, and dynamics insights.Scientific reports · 2025Article
- Computer Vision Helps Experimentally Monitor Mixing Effects in Deep Eutectic Solvents.ACS sustainable chemistry & engineering · 2025Article
- Pharmaceutical applications of therapeutic deep eutectic systems (THEDES) in maximising drug delivery.Heliyon · 2024Review
- Biophysical assessment of amantadine and SDS surfactant mixture onto boron nitride nanotube: a molecular dynamics investigation.Journal of molecular modeling · 2023Article
- Ternary CEJournal of molecular modeling · 2022Article
- Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives.International journal of molecular sciences · 2022Review
- Insights on choline chloride-based deep eutectic solvent (reline) + primary alcohol mixtures: a molecular dynamics simulation study.Journal of molecular modeling · 2022Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
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.
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Registered trials
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