This molecular dynamics tutorial decribes one of my personnal LAMMPS input files for simulating bulk water using reactive force field.
Combining micrographs of the plant epidermis and direct water flow measurement, our goal is to build a physical model explaining the water transport asymmetry that allow Tillandsia desert plant to survive in the Atacama. Our final goal is to mimick this property and fabricate artificial membranes with anomalous water transport properties.
Our answer is yes. Both numerical calculations and molecular dynamics simulations indicate that an aquaporin offers the minimal hydrodynamic resistance to flow thanks to its hourglass geometry which reduces the viscous entrance dissipation, see PNAS2013 and JCP2014 . See also a vulgarisation article (in french) MS2015 .
We studied the capillary filling of sub-nano-metric carbon nanotubes (CNTs), and found strong deviations from the classical law of capillarity. These deviations are a consequence of the structuring of the fluid within the channel, that manifest itself in a way similar to a disjoining pressure. Strikingly, for some "magic" values of tube diameter, the tube switches from being effectivelly hydrophilic to being effectivelly, see PRE2016.
Universidad Adolfo Ibáñez
Campus Viña del Mar
citations ~ 200, h-index=6, i10-index=6 (source Google Scholar, last consulted 09/2018)