Print Email Facebook Twitter Molecular simulation of the vapor-liquid equilibria of xylene mixtures Title Molecular simulation of the vapor-liquid equilibria of xylene mixtures: Force field performance, and Wolf vs. Ewald for electrostatic interactions Author Caro Ortiz, S.A. (TU Delft Engineering Thermodynamics) Hens, R. (TU Delft Engineering Thermodynamics) Zuidema, Erik (Shell Global Solutions International B.V.) Rigutto, Marcello (Shell Global Solutions International B.V.) Dubbeldam, David (Universiteit van Amsterdam) Vlugt, T.J.H. (TU Delft Engineering Thermodynamics) Date 2019 Abstract This article explores how well vapor-liquid equilibria of pure components and binary mixtures of xylenes can be predicted using different force fields in molecular simulations. The accuracy of the Wolf method and the Ewald summation is evaluated. Monte Carlo simulations in the Gibbs ensemble are performed at conditions comparable to experimental data, using four different force fields. Similar results using the Wolf and the Ewald methods can be obtained for the prediction of densities and the phase compositions of binary mixtures. With the Wolf method, up to 50% less CPU time is used compared to the Ewald method, at the cost of accuracy and additional parameter calibration. The densities of p-xylene and m-xylene can be well estimated using the TraPPE-UA and AUA force fields. The largest differences of VLE with experiments are observed for o-xylene. The p-xylene/o-xylene binary mixtures at 6.66 and 81.3 kPa are simulated, leading to an excellent agreement in the predictions of the composition of the liquid phase compared to experiments. The composition of the vapor phase is dominated by the properties of the component with the largest mole fraction in the liquid phase. The accuracy of the predictions of the phase composition are related to the quality of the density predictions of the pure component systems. The phase composition of the binary system of xylenes is very sensitive to slight differences in vapor phase density of each xylene isomer, and how well the differences are captured by the force fields. Subject Binary mixtureMonte Carlo simulationVapor-liquid equilibriaWolf methodXylene To reference this document use: http://resolver.tudelft.nl/uuid:4a95a55b-96e7-43ae-9259-b1f298013ac0 DOI https://doi.org/10.1016/j.fluid.2018.12.006 Embargo date 2021-01-04 ISSN 0378-3812 Source Fluid Phase Equilibria, 485, 239-247 Part of collection Institutional Repository Document type journal article Rights © 2019 S.A. Caro Ortiz, R. Hens, Erik Zuidema, Marcello Rigutto, David Dubbeldam, T.J.H. Vlugt Files PDF out.pdf 5.85 MB Close viewer /islandora/object/uuid:4a95a55b-96e7-43ae-9259-b1f298013ac0/datastream/OBJ/view