Structure and Dynamics of Squalane Films on Solid Surfaces

M Tsige and SS Patnaik, PROCEEDINGS OF THE HPCMP USERS GROUP CONFERENCE 2008, 252-+ (2008).

DOI: 10.1109/DoD.HPCMP.UGC.2008.29

Interfaces between liquids and solids or gases play important roles in a number of different technologies and have thus been the main focus of many theoretical and experimental studies. The discontinuous nature of physical properties at interfaces makes it demanding to develop a general theory, and most existing theories are therefore based on macroscopic continuum equations. Now, for the first time, simulations are opening up the field of interfacial problems. Starting from models which have been developed and validated for bulk polymers it is now possible to treat interfaces at the atomistic or molecular level. In the present study, molecular dynamics simulations based on the all-atom optimized parameter for liquid simulation (OPLS) model are used to investigate the equilibrium structure and dynamics of squalane films near hydroxylated-crystalline or amorphous silicon dioxide surface. Results for the structure and dynamics of monolayer, bilayer, and multilayer films of liquid squalane adsorbed on the two SiO2 surfaces are presented and discussed.

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