Paper Citing NAMD - Abstract
Boynton, P.; Di Ventra, M.
Probing Water Structures in Nanopores Using Tunneling Currents
PHYSICAL REVIEW LETTERS, 111 Art. No. 216804, NOV 20 2013
We study the effect of volumetric constraints on the structure and electronic transport properties of distilled water in a nanopore with embedded electrodes. Combining classical molecular dynamics simulations with quantum scattering theory, we show that the structural motifs water exhibits inside the pore can be probed directly by tunneling. In particular, we show that the current does not follow a simple exponential curve at a critical pore diameter of about 8 angstrom, rather it is larger than the one expected from simple tunneling through a barrier. This is due to a structural transition from bulklike to "nano-droplet" water domains. Our results can be tested with present experimental capabilities to develop our understanding of water as a complex medium at nanometer length scales.
