Water in nanoconfinement between hydrophilic self-assembled monolayers.
Molecular dynamics (MD) simulations of water confined to subnanometer thicknesses between carboxyl-terminated alkanethiol self-assembled monolayers (SAMs) on gold were performed to address conflicts in the literature on the structure and response of water in confinement. The amount of water was varied to yield submonolayer to bilayer structures. The orientation of the water is affected by the confinement, especially in the submonolayer case. We find that the diffusion coefficient decreases as the film becomes thinner and at higher pressures. However, in all cases studied, liquid diffusion is always found. At maximal suppression, the diffusion constant is 2 orders of magnitude smaller than the bulk value.
Lane
J Matthew D
JM
Sandia National Laboratories, Albuquerque, New Mexico 87185, USA. jlane@samdia.gov
Chandross
Michael
M
Stevens
Mark J
MJ
Grest
Gary S
GS
D003198:Computer Simulation; D004058:Diffusion; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008968:Molecular Conformation; D053758:Nanoparticles / Q000737:chemistry*; D036103:Nanotechnology / Q000379:methods; D011312:Pressure; D011336:Probability; D017434:Protein Structure, Tertiary; D012997:Solvents / Q000737:chemistry; D013438:Sulfhydryl Compounds; D013499:Surface Properties; D013997:Time Factors; D014867:Water / Q000737:chemistry*
D012997:Solvents; D013438:Sulfhydryl Compounds; D014867:Water