@article{ISI:000283936200064,
 abstract = {We compute the entropy and transport properties of water in the
hydration layer of dipalmitoylphosphatidylcholine bilayer by using a
recently developed theoretical scheme [two-phase thermodynamic model,
termed as 2PT method; S.-T. Lin et al., J. Chem. Phys. 119, 11792
(2003)] based on the translational and rotational velocity
autocorrelation functions and their power spectra. The weights of
translational and rotational power spectra shift from higher to lower
frequency as one goes from the bilayer interface to the bulk. Water
molecules near the bilayer head groups have substantially lower entropy
(48.36 J/mol/K) than water molecules in the intermediate region (51.36
J/mol/K), which have again lower entropy than the molecules (60.52
J/mol/K) in bulk. Thus, the entropic contribution to the free energy
change (T Delta S) of transferring an interface water molecule to the
bulk is 3.65 kJ/mol and of transferring intermediate water to the bulk
is 2.75 kJ/mol at 300 K, which is to be compared with 6.03 kJ/mol for
melting of ice at 273 K. The translational diffusion of water in the
vicinity of the head groups is found to be in a subdiffusive regime and
the rotational diffusion constant increases going away from the
interface. This behavior is supported by the slower reorientational
relaxation of the dipole vector and OH bond vector of interfacial water.
The ratio of reorientational relaxation time for Legendre polynomials of
order 1 and 2 is approximately 2 for interface, intermediate, and bulk
water, indicating the presence of jump dynamics in these water
molecules. (C) 2010 American Institute of Physics.
[doi:10.1063/1.3494115]},
 article-number = {174704},
 author = {Debnath, Ananya and Mukherjee, Biswaroop and Ayappa, K. G. and Maiti,
Prabal K. and Lin, Shiang-Tai},
 doi = {10.1063/1.3494115},
 eissn = {1089-7690},
 issn = {0021-9606},
 journal = {JOURNAL OF CHEMICAL PHYSICS},
 month = {NOV 7},
 number = {17},
 orcid-numbers = {Lin, Shiang-Tai/0000-0001-8513-8196
Debnath, Ananya/0000-0001-9125-7175
Maiti, Prabal/0000-0002-9956-1136},
 researcherid-numbers = {Lin, Shiang-Tai/A-6005-2008
Debnath, Ananya/I-9538-2014
Maiti, Prabal/B-6335-2009},
 times-cited = {52},
 title = {Entropy and dynamics of water in hydration layers of a bilayer},
 unique-id = {ISI:000283936200064},
 volume = {133},
 year = {2010}
}