TY - JOUR
T1 - Local polarity excess at the interface of water with a nonpolar solute
AU - Friesen, Allan D.
AU - Matyushov, Dmitry
N1 - Funding Information:
This research was supported by the DOE, Chemical Sciences Division, Office of Basic Energy Sciences ( DEFG0207ER15908 ). CPU time was provided by the National Science Foundation through TeraGrid resources (TG-MCB080116N). The authors are grateful to Daniel Martin for his help with data on dipolar fluids. Useful discussions with Pablo Debenedetti and Peter Rossky are gratefully acknowledged.
PY - 2011/8/5
Y1 - 2011/8/5
N2 - We present the results of numerical simulations of the electrostatics and dynamics of water surrounding Kihara solutes described by a Lennard-Jones layer at the surface of a hard-sphere core. The dipolar response of the hydration layer peaks at the solute surface, significantly exceeding bulk water in polarity. This effect can be observed by atomic force microscopy. The dynamics of water shells are slow close to the surface, but become faster with the growing layer thickness and approach the bulk limit for layers 1 nm thick. Slowing of the inner hydration shells strongly depends on the strength of solute-solvent attraction, offering a possibility of highly heterogeneous interfacial dynamics.
AB - We present the results of numerical simulations of the electrostatics and dynamics of water surrounding Kihara solutes described by a Lennard-Jones layer at the surface of a hard-sphere core. The dipolar response of the hydration layer peaks at the solute surface, significantly exceeding bulk water in polarity. This effect can be observed by atomic force microscopy. The dynamics of water shells are slow close to the surface, but become faster with the growing layer thickness and approach the bulk limit for layers 1 nm thick. Slowing of the inner hydration shells strongly depends on the strength of solute-solvent attraction, offering a possibility of highly heterogeneous interfacial dynamics.
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U2 - 10.1016/j.cplett.2011.06.031
DO - 10.1016/j.cplett.2011.06.031
M3 - Article
AN - SCOPUS:79960922903
SN - 0009-2614
VL - 511
SP - 256
EP - 261
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -