RT Journal Article
T1 On interfacial properties of tetrahydrofuran : atomistic and coarse-grained models from molecular dynamics simulation
A1 Garrido, J. M.
A1 Algaba Fernández, Jesús
A1 Míguez Díaz, José Manuel
A1 Mendiboure, B.
A1 Moreno-Ventas Bravo, Ignacio
A1 Piñeiro, M. M.
A1 Jiménez Blas, Felipe
AB We have determined the interfacial properties of tetrahydrofuran (THF) from direct simulation ofthe vapor-liquid interface. The molecules are modeled using six di↵erent molecular models, threeof 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 functionsapproach proposed by Chandrasekhar and Jorgensen [J. Chem. Phys. 77, 5073 (1982)] and a newparametrization 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 interactionsare explicitly taken into account. In the second case, THF is modeled as a single sphere, a diatomicmolecule, and a ring formed from three Mie monomers according to the SAFT-! Mie top-downapproach [V. Papaioannou et al., J. Chem. Phys. 140, 054107 (2014)]. Simulations were performedin the molecular dynamics canonical ensemble and the vapor-liquid surface tension is evaluated fromthe normal and tangential components of the pressure tensor along the simulation box. In addition tothe surface tension, we have also obtained density profiles, coexistence densities, critical temperature,density, and pressure, and interfacial thickness as functions of temperature, paying special attentionto the comparison between the estimations obtained from di↵erent models and literature experimentaldata. 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 excellentagreement with estimations obtained from TraPPE model and experimental data in the whole rangeof coexistence. However, Chandrasekhar and Jorgensen model presents significant deviations fromexperimental results.We also compare the predictions for surface tension as obtained from simulationresults for all the models with experimental data. The three CG models predict reasonably well (butonly qualitatively) the surface tension of THF, as a function of temperature, from the triple point tothe critical temperature. On the other hand, only the TraPPE united-atoms models are able to predictaccurately the experimental surface tension of the system in the whole temperature range
PB AIP Publishing
SN 0021-9606
SN 1089-7690 (electrónico)
YR 2016
FD 2016
LK http://hdl.handle.net/10272/13034
UL http://hdl.handle.net/10272/13034
LA eng
NO Garrido, J.M.  Algaba Fernández, J., Míguez, J.M., Mendiboure, B., Moreno-Ventas Bravo, I., Piñeiro, M.M., Jiménez Blas, F.: "On interfacial properties of tetrahydrofuran : atomistic and coarse-grained models from molecular dynamics simulation". Journal of Chemical Physics. Vol. 144, n. 14, (2016). DOI: 10.1063/1.4945385
NO 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.
DS Repositorio Institucional de la Universidad de Huelva
RD 30 may 2026