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Anomalously Immobilized Water: A New Water Phase Induced by Confinement in

Summary: Anomalously Immobilized Water: A New
Water Phase Induced by Confinement in
R. Jay Mashl,*,,, Sony Joseph, N. R. Aluru,,|,,O,# and Eric Jakobsson,,,|,b,
Beckman Institute for AdVanced Science and Technology, National Center for
Supercomputing Applications, Center for Biophysics and Computational Biology,
Bioengineering Program, General Engineering Department, Department of Electrical
and Computer Engineering, Department of Mechanical and Industrial Engineering,
Department of Molecular and IntegratiVe Physiology, and Department of Biochemistry,
UniVersity of Illinois, Urbana, Illinois 61801
Received January 13, 2003; Revised Manuscript Received March 21, 2003
Confinement can induce unusual behavior in the properties of matter. Using molecular dynamics simulations, we show here that water confined
to carbon nanotubes of a critical size under ambient conditions (1 bar, 300 K) can undergo a transition into a state having icelike mobility with
an amount of hydrogen bonding similar to that in liquid water. The onset of this behavior occurs rapidly, raising the possibility that confinement
inside nanotubes, and perhaps even buckyballs, can provide an environment in which the dynamics of phase changes may be studied directly
by simulation. Moreover, because of a variety of evidence suggesting that water ordering may modulate proton conductance via a "proton
wire" hydrogen bonding network, the ability to modulate water ordering with geometry suggests a possible mechanism for a switchable
nanoscale semiconductor.
Since their discovery,1


Source: Aluru, Narayana R. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign


Collections: Engineering; Materials Science