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]
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]
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).
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).
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.
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.
Coumarin, water and sodium ions encapsulated in a zeolite.
Courtesy of L. R. Martins.
DNA double strand solvated by water and sodium ions.
Courtesy of M. T. Sonoda.
Supercritical carbon dioxide solvating caffeine.
Courtesy of F. W. Favero.