Evaluation test of the most popular models of methanol using selected thermodynamic, dynamic and structural properties
| Autor: | Khitam Khasawneh, Manal Al-Ali, Abdalla Obeidat, Rakan Al-Salman, Hind Abu-Ghazleh |
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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 0104 chemical sciences Electronic Optical and Magnetic Materials Surface tension Molecular dynamics chemistry.chemical_compound chemistry Materials Chemistry Liquid density Methanol Physical and Theoretical Chemistry 0210 nano-technology Spectroscopy |
| Zdroj: | Journal of Molecular Liquids. 296:111914 |
| ISSN: | 0167-7322 |
| Popis: | Molecular dynamic simulations have been carried out to examine the possibility of reproducing the well-known properties of liquid methanol. In this work, nine different models of methanol (J1, J2, H1, H2, B3, L1, GROMOS96, TraPPE-UA and OPLS-AA) have been tested thoroughly at low temperatures, ranging from 200 K to 300 K with steps of 10 K. Selected thermodynamic (liquid density and surface tension), dynamic and structural properties have been compared with experimental results to show the relative merits of the potential models. Compared to experimental results, we found that TraPPE-UA is the best model for thermodynamic and dynamical properties, while OPLS-AA is the best model for structural properties. |
| Databáze: | OpenAIRE |
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