On interfacial properties of tetrahydrofuran: Atomistic and coarse-grained models from molecular dynamics simulation
| Autor: | A. I. Moreno-Ventas Bravo, Jesús Algaba, Manuel M. Piñeiro, Bruno Mendiboure, José Matías Garrido, Felipe J. Blas, José Manuel Míguez |
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| Přispěvatelé: | Laboratoire des Fluides Complexes et leurs Réservoirs (LFCR), TOTAL FINA ELF-Université de Pau et des Pays de l'Adour (UPPA)-Centre National de la Recherche Scientifique (CNRS), Universidade de Vigo |
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
Triple point
[SDU.STU.GP]Sciences of the Universe [physics]/Earth Sciences/Geophysics [physics.geo-ph] General Physics and Astronomy Thermodynamics [PHYS.MECA.GEME]Physics [physics]/Mechanics [physics]/Mechanical engineering [physics.class-ph] 02 engineering and technology 010402 general chemistry 01 natural sciences [SPI.MECA.MEFL]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Fluids mechanics [physics.class-ph] Surface tension [PHYS.MECA.MEMA]Physics [physics]/Mechanics [physics]/Mechanics of materials [physics.class-ph] Molecular dynamics Quantum mechanics [SPI.MECA.MEMA]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Mechanics of materials [physics.class-ph] Physical and Theoretical Chemistry Phase diagram Canonical ensemble [PHYS]Physics [physics] Chemistry Intermolecular force 021001 nanoscience & nanotechnology Diatomic molecule 0104 chemical sciences Tetrahydrofuran 0210 nano-technology Parametrization |
| Zdroj: | Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, 2016, 144 (14), ⟨10.1063/1.4945385⟩ Arias Montano. Repositorio Institucional de la Universidad de Huelva instname |
| ISSN: | 0021-9606 1089-7690 |
| Popis: | We have determined the interfacial properties of tetrahydrofuran (THF) from direct simulation of the vapor-liquid interface. The molecules are modeled using six di↵erent molecular models, three of them based on the united-atom approach and the other three based on a coarse-grained (CG) approach. In the first case, THF is modeled using the transferable parameters potential functions approach proposed by Chandrasekhar and Jorgensen [J. Chem. Phys. 77, 5073 (1982)] and a new parametrization of the TraPPE force fields for cyclic alkanes and ethers [S. J. Keasler et al., J. Phys. Chem. B 115, 11234 (2012)]. In both cases, dispersive and coulombic intermolecular interactions are explicitly taken into account. In the second case, THF is modeled as a single sphere, a diatomic molecule, and a ring formed from three Mie monomers according to the SAFT-! Mie top-down approach [V. Papaioannou et al., J. Chem. Phys. 140, 054107 (2014)]. Simulations were performed in the molecular dynamics canonical ensemble and the vapor-liquid surface tension is evaluated from the normal and tangential components of the pressure tensor along the simulation box. In addition to the surface tension, we have also obtained density profiles, coexistence densities, critical temperature, density, and pressure, and interfacial thickness as functions of temperature, paying special attention to the comparison between the estimations obtained from di↵erent models and literature experimental data. The simulation results obtained from the three CG models as described by the SAFT-! Mie approach are able to predict accurately the vapor-liquid phase envelope of THF, in excellent agreement with estimations obtained from TraPPE model and experimental data in the whole range of coexistence. However, Chandrasekhar and Jorgensen model presents significant deviations from experimental results.We also compare the predictions for surface tension as obtained from simulation results for all the models with experimental data. The three CG models predict reasonably well (but only qualitatively) the surface tension of THF, as a function of temperature, from the triple point to the critical temperature. On the other hand, only the TraPPE united-atoms models are able to predict accurately the experimental surface tension of the system in the whole temperature range We thank Dr. Andres Mejia (Universidad de Concepcion, Chile) for stimulating discussions. This work was supported by Ministerio de Economia and Competitividad (MINECO, Spain) through Grant Nos. FIS2013-46920-C2-1-P and FIS2015-68910-P, both cofinanced with EU FEDER funds. We also acknowledge CESGA (www.cesga.es) in Santiago de Compostela, Spain, and MCIA (Mesocentre de Calcul Intensif Aquitain) of the Universites de Bordeaux and Pau et Pay de l'Adour, France, for providing access to computing facilities. J.M.G. acknowledges the doctoral scholarship from Conicyt (Chile) and from Red Doctoral REDOC. CTA, MINEDUC Project No. UCO1202 at U. de Concepcion. J.M.M. acknowledges Xunta de Galicia (Spain) for the Postdoctoral Grant. J.A.F. acknowledges Contrato Predoctoral de Investigacion from XIX Plan Propio de Investigacion de la Universidad de Huelva. Further financial support from Junta de Andalucia, Universidad de Huelva, and Carnot Institure (ISIFoR, France) are also acknowledged. |
| Databáze: | OpenAIRE |
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