TIP5P

TIP5P(PIMC) force field model. This implies that quantum effects are nonneg-ligible. 

T.J. Dick, J.D. Madura, Chapter 5 A Review of the TIP4P, TIP4P-EW, TIP5P, and TIP5P-E Water Models, in Annual Reports in Computational Chemistry, vol 1, ed. by D.C. Spellmeyer (Elsevier, Amsterdam, 2005)... 

Figure 5-4. Distribution of H bonds per water molecule for the TIP5P intermolecular potential of liquid water at T = 298 K...

Mahoney MW, Jorgensen WL. A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolar-izable potential functions. J. Chem. Phys. 2000 112 8910-8922. Rick SW. A reoptimization of the five-site water potential TIP5P for use with Ewald sums. J. Chem. Phys. 2004 120 6085-6093. Horn HW, Swope WC, Pitera JW, Madura JD, Dick TJ, Hura GL, Head-Gordon T. Development of an improved four-site water model for bio-molecular simulations UP4P-Ew. J. Chem. Phys. 2004 120 9665-9678. 

In order to understand the differences between the results of the different models, the authors also calculated the interaction energies between water and the ions of the ionic liquid. The results are reproduced in Table 3. The table shows at first that the variation in the interaction energies for the different computational approaches is small. This demonstrates that even small inaccuracies can have significant effects on the output of a simulation. Moreover, the table shows also that the TIP5P model... 

M. W. Mahoney and W. L. Jorgensen, Diffusion constant of the TIP5P model of liquid... 

Figure 3 Isotherms of the TIP5P water model (shifted by +7. Okhar). Solid line shows the experimental transformation LDA HDA VHDA under isothermal compression. ...

Figure 1 At the left side H-bonded dimers with their 3-dimensional surroundings according to ST2 and TIP5P models. At the right side Types of H-bonds on the polyhedron surface the effective charges of outward-directed non-realized (dangling) bonds are not shown.

Figure 2 The distribution of different types of H-bonds in dodecahedral cluster for optimal configurations according to SWB model. A local geometry optimization performed using T1P4P and TIP5P potentials (a, b) - 21 strong H-bonds, (c, d) - 20 strong H-bonds (a, c) - Energy values of H-bonds, as such (b, d) - Effective energy values of H-bonds.

Figure 2 H-bonded dimers with their 3-dimensional surroundings according to ST2 and TIP5P models.

Figure 3 Extended H-bond in graph theory representation (at the left) bold arrows determine the configuration of H-bonded dimer. At the right Opposite molecules in hexagonal cycles (ST2 and TIP5P models).

Figure 1 Structural features of the TIP3P, TIP4P and TIP5P water models 2 COMPUTATIONAL METHODS...

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