Zahra Tagizadeh Khorasani , Yasaman Bihoudipour , Hassan Monhemi , S. Hooman Vahidi , Mohammad Eftekhari
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引用次数: 0
Abstract
Deep eutectic solvents (DESs) based on polyethylene glycol (PEG) are a new class of green solvents. Their low toxicity, cost-effectiveness, straightforward synthesis, and tunable properties make them highly promising for various technological applications. However, the molecular-level participation of PEG in the formation of DESs remains insufficiently understood. In this study, molecular dynamics (MD) simulations were employed for the first time to investigate a DES composed of tetrabutylammonium bromide (TBAB) and PEG8. The simulation results showed that strong hydrogen bonding interactions between bromine and the hydroxyl group of PEG8 play a pivotal role in DES formation. To assess the system's potential for solubilizing hydrophobic compounds such as curcumin, the structure of curcumin was simulated in PEG8-based DES. The results confirm the efficacy of these solvent systems in solubilizing curcumin and using them in curcumin-delivery pharmaceutical systems.
期刊介绍:
The journal includes papers in the following areas:
– Simple organic liquids and mixtures
– Ionic liquids
– Surfactant solutions (including micelles and vesicles) and liquid interfaces
– Colloidal solutions and nanoparticles
– Thermotropic and lyotropic liquid crystals
– Ferrofluids
– Water, aqueous solutions and other hydrogen-bonded liquids
– Lubricants, polymer solutions and melts
– Molten metals and salts
– Phase transitions and critical phenomena in liquids and confined fluids
– Self assembly in complex liquids.– Biomolecules in solution
The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include:
– Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.)
– Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.)
– Light scattering (Rayleigh, Brillouin, PCS, etc.)
– Dielectric relaxation
– X-ray and neutron scattering and diffraction.
Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.