Equilibrium properties of protic ionic liquids based on metil-2-hydroxyethylammonium cation
| Autor: | Vladimir F. Cabral, Cristiano L. Diel |
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| Rok vydání: | 2019 |
| Předmět: |
Work (thermodynamics)
Materials science Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Atomic and Molecular Physics and Optics Isothermal process 0104 chemical sciences Electronic Optical and Magnetic Materials chemistry.chemical_compound Molecular dynamics Volume (thermodynamics) chemistry Speed of sound Ionic liquid Materials Chemistry Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Cohesive energy Spectroscopy |
| Zdroj: | Journal of Molecular Liquids. 282:226-234 |
| ISSN: | 0167-7322 |
| DOI: | 10.1016/j.molliq.2019.02.110 |
| Popis: | In this work, we present new results of molecular dynamics simulation of protic ionic liquids metil-hydroxyethylammonium acetate [m-2-HEA][A], propionate [m-2-HEA][Pr], butanoate [m-2-HEA][B] and pentanoate [m-2-HEA][Pe]. All-atom force fields were developed here for each ionic liquid combining density functional theory calculation results and CHARMM 36 parameter values. Molecular dynamics simulations were carried out for the isothermal-isobaric ensemble at four different temperatures. Molar volumes, volume expansivities, isothermal compressibilities, speed of sound, and cohesive energy density were calculated. All the calculated thermodynamic properties were in fair agreement with experimental and simulation data available in the literature, thus validating the proposed force fields. |
| Databáze: | OpenAIRE |
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