Interdisciplinary Applied Mathematics

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where    is    the    distance    between    site    I    of the    molecule    i and    site    J of


ij


molecule j. Here qj (see Figure 11.6) gives the charge amount of site I.


Summary of Physical Properties


Table 11.3 summarizes some of the important properties of water obtained from various water models.

11.2 Static Behavior


The static behavior of water in various confined states—near a surface, in a slit pore, or in a cylindrical pore—is discussed in this section. The static behavior includes density distribution, dipole orientation, hydrogen bonding and clustering, and the contact angle of water to the surface in a nano-confinement environment. These properties are of fundamental interest and of critical importance. For example, an understanding of the


TABLE 11.3. Some of the calculated physical properties of the water models f


Model


Mdip


(Debye)


6


(relative)


DSelf


(10-5 cm2/s)


Econflg


(kJ/mol)


T


J- max


(°C)


SSD


2.35


72


2.13


-40.2


-13


SPC


2.27


65


3.85


-41.0



SPC/E


2.35


71


2.49


-41.5


-38


PPC


2.52


77


2.60


-43.2


+4


TIP3P


2.35


82


5.19


-41.1


-13


TIP4P


2.18


53*


3.29


-41.8


-25


TIP5P


2.29


81.5


2.62


-41.3


+4


six-site


1.89


33




+14


Expt.


2.65, 3.0

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