Predictive first-principles simulations of strain-induced phenomena at water-silica nanotube interfaces.
Via ab initio simulation, we study the behavior of interfaces of water with silica nanotubes. We find profound differences between zero and finite tensile strains and between unconfined (exterior) versus confined (interior) water. For these distinct cases, we characterize the fracture dynamics of the silica nanotube and the underlying physical mechanisms.
He
Yao
Y
Department of Physics and Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.
Cao
Chao
C
Trickey
S B
SB
Cheng
Hai-Ping
HP
D008958:Models, Molecular; D008968:Molecular Conformation; D043942:Nanotubes / Q000737:chemistry*; D012822:Silicon Dioxide / Q000737:chemistry*; D013499:Surface Properties; D013696:Temperature; D014732:Vibration; D014867:Water / Q000737:chemistry*
D014867:Water; D012822:Silicon Dioxide