We present an investigation of the structure and width of the ice water interface for the prismatic and basal faces of ice 1h using molecular dynamics and the rigid body SPC/E model for water. With the recent development of isotropic velocity scaling and shearing (VSS) reverse non-equilibrium molecular dynamics (RNEMD), it is now possible to simultaneously impose thermal and momentum gradients to a heterogeneous, interfacial system. VSS-RNEMD was implemented to shear the condensed and solid states against one another or to impose a thermal gradient to the system; lastly the two gradients were applied in unison.

Molecular dynamics simulations of the ice 1h/water interface

246th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.