Practical applications
These examples are from simulations that have been performed by Packmol users. We encourage users to report examples for this page. Send an one-line description of your system, a picture, your name, and work references to leandromartinez98@gmail.com and your example will be included in this list. |
Poly(ethylene oxide) doped with LiTFSI in contact with a Li metal surface.
See: M. Ebadi, L. T. Costa, C. M. Araujo, D. Brandell, Eletrochim. Acta 234, 43-51, 2017. [LINK] |
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Lipase solvated by water and carbon dioxide.
See: R. L. Silveira, J. Martínez, M. S. Skaf, L. Martínez, "Enzyme Microheterogeneous Hydration and Stabilization in Supercritical Carbon Dioxide" J. Phys. Chem. B 116, 5651-5678, 2012. [PDF] |
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DMSO solutions for studying cryoprotection. Courtesy of Jestin Mandumpal. See: J. B. Mandunpal, C. Kreck, R. L. Mancera, "A molecular mechanism of solvent cryoprotection in aqueous DMSO solutions". Phys. Chem. Chem. Phys. 13, 3839-3842 (2011). |
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Polyoxyethylene with ions. Courtesy of Luciano T. Costa See: L. T. Costa, M. C. C. Ribeiro, "Molecular dynamics simulation of polymer electrolytes based on poly(ethylene oxide) and ionic liquids. I. Structural properties", J. Chem. Phys. 124, 184902 (2006). |
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Coumarin in an interface of water and zirconia. Courtesy of L. R. Martins. See: L. R. Martins, M. S. Skaf and B. M. Ladanyi, "Solvation Dynamics at the Water/Zirconia Interface: Molecular Dynamics Simulations", J. Phys. Chem. B 108 (51) 19687-19697, 2004. |
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Interface of water and chloroform. Courtesy of N. H. Moreira. See: N. H. Moreira and M. S. Skaf, "Structural characterization of the H2O/CCl4 liquid interface using molecular dynamics simulations", Prog. Coll. Pol. Sci. 128, p. 81, 2004. |
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Coumarin, water and sodium ions encapsulated in a zeolite. Courtesy of L. R. Martins. |
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DNA double strand solvated by water and sodium ions. Courtesy of M. T. Sonoda. |
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Supercritical carbon dioxide solvating caffeine. Courtesy of F. W. Favero. |