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Bottled SAFT: A Web App Providing SAFT-γ Mie Force Field Parameters for Thousands of Molecular Fluids.
Ervik Å, Mejía A, Müller EA. Ervik Å, et al. Among authors: mejia a. J Chem Inf Model. 2016 Sep 26;56(9):1609-14. doi: 10.1021/acs.jcim.6b00149. Epub 2016 Aug 31. J Chem Inf Model. 2016. PMID: 27556884 Free article.
Coarse-grained molecular simulation has become a popular tool for modeling simple and complex fluids alike. The defining aspects of a coarse grained model are the force field parameters, which must be determined for each particular fluid. Because the number of molec …
Coarse-grained molecular simulation has become a popular tool for modeling simple and complex fluids alike. The defining aspects of …
On the phase and interface behavior along the three-phase line of ternary Lennard-Jones mixtures: a collaborative approach based on square gradient theory and molecular dynamics simulations.
Garrido JM, Quinteros-Lama H, Piñeiro MM, Mejía A, Segura H. Garrido JM, et al. Among authors: mejia a. J Chem Phys. 2014 Jul 7;141(1):014503. doi: 10.1063/1.4885348. J Chem Phys. 2014. PMID: 25005295
This work focuses on the application of a two-way approach, where Molecular Dynamics (MD) simulations and the Square Gradient Theory (SGT) have been used for describing the phase and interface behavior of binary and ternary Lennard-Jones (LJ) mixtures, along a condi …
This work focuses on the application of a two-way approach, where Molecular Dynamics (MD) simulations and the Square Gradient Theory …
Molecular dynamics of liquid-liquid equilibrium and interfacial properties of aqueous solutions of methyl esters.
Feria E, Algaba J, Míguez JM, Mejía A, Blas FJ. Feria E, et al. Among authors: mejia a. Phys Chem Chem Phys. 2022 Mar 2;24(9):5371-5382. doi: 10.1039/d1cp05346a. Phys Chem Chem Phys. 2022. PMID: 35170596
Methyl esters are modelled using new parametrizations based on the united atom TraPPE model force field proposed recently by us [E. Feria, J. Algaba, J. M. Miguez, A. Mejia, P. Gomez-Alvarez and F. J. Blas, Phys. Chem. Chem. Phys., 2019, 22, 4974-4983] that are able …
Methyl esters are modelled using new parametrizations based on the united atom TraPPE model force field proposed recently by us [E. Feria, J …
464 results