Insight into the structural and transport properties of methyl and benzyl triphenyl phosphonium based deep eutectic solvents using molecular dynamics simulations |
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| Affiliation: | 1. Department of Chemical Engineering, Indian Institute of Technology Guwahati, India;2. Department of Chemical Engineering, Institute of Chemical Technology Marathwada Campus, Jalna, India;1. Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran;2. Department of Chemistry, Quchan Branch, Islamic Azad University, Quchan, Iran;1. Shree Jayendrapuri Arts and Science College, Bharuch, 392001, Gujarat, India;2. C. B. Patel Computer College and J. N. M. Patel Science College, Bharthana (Vesu), Surat, 395017, Gujarat, India;3. Department of Chemistry, Veer Narmad South Gujarat University, Udhna-Magadalla Road, Surat, 395007, Gujarat, India;1. Department of Mathematics, College of Engineering and Technology, Srinivas University, Mangalore, 574146, India;2. Department of Mathematics, Bapuji Institute of Engineering & Technology, Davanagere, 577004, India;3. Department of Computer Science & Engineering, Bapuji Institute of Engineering & Technology, Davanagere, 577004, India;4. Department of Chemistry, College of Engineering and Technology, Srinivas University, Mangalore, 574146, India |
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| Abstract: | Molecular dynamics simulation of twelve phosphonium based DESs based on methyl triphenyl phosphonium bromide and benzyl triphenyl phosphonium chloride as hydrogen bond acceptors (HBA) with glycerol, ethylene glycol, triethylene glycol and trifluoroacetamide as hydrogen bond donors (HBDs) are carried out with the Generalized Amber Force Field between 25 °C and 95 °C at 1 atm pressure. Isobaric-isothermal ensemble is used for predicting the structural properties, namely, radial distribution function and coordination number. Further, time resolved trajectory data is correlated to predict the transport properties such as, self-diffusivity, binary-diffusivity, ionic conductivity and viscosity. The temperature dependence of predicted density is observed with 4.96 × 10−2 absolute average deviations from experimental dataset. Further, the self-diffusivities are predicted using Einstein's approach and ionic conductivity is calculated from Nernst-Einstein equation as well as Green-Kubo formulation. Further, the viscosity is also predicted using the Green-Kubo formulation. The predicted ionic conductivities and viscosities are fitted in the Vogel-Fulcher-Tammann (VFT) equation to calculate the VFT parameters for the respective DESs. |
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| Keywords: | Deep eutectic solvents Generalized amber force field Transport properties Molecular dynamics simulations |
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