Thermal conductivity, shear viscosity and specific heat of rigid water models

Multiscale Modeling of Multiphase Fluid Flow

“…The extrapolated size-independent values of the diffusion coefficient of MP2f water model are shown in Table 3-3. [103], (b) [104], (c) [101], (d) [102], (e) [77], (f) [77] Table 3-3, it can be observed that MP2f water potential is somewhat better than rigid TIP3P with respect to the predicted value of the size-independent diffusion coefficient but SPC/E [105] and TIP4P/2005 [106] predict size-independent values of diffusion coefficient and viscosity of water in better agreement with experiment. Table 3-3 also lists recently reported values for the shear viscosities of a number of rigid water models computed using the Green-Kubo method [77].…”

“…Recently, the transport and thermal properties of well-established and widely used rigid and flexible water models were studied and compared. Mao and Zhang [77] evaluated the thermal conductivity, shear viscosity, and specific heat of seven rigid water models. The work of Sirk et al [82] studied the thermal conductivity of common classic flexible water models, compared the computational approaches for evaluating thermal conductivity, and observed that although both rigid and flexible water models overestimate the thermal conductivity of neat water, the rigid water models provide values closer to experiment.…”

“…The complexity of the problem of choosing a water model and force field parameters to describe a molecular system is additionally increased by the specific suitability and compatibility of the water model with the model parameters to describe the rest of the simulated system. Therefore, the choice of a force field depends on its range of applicability and on the molecular system to be studied [67,77].…”

Sum frequency generation spectroscopy of simulated protein secondary structures.

“…While this model is not the most accurate model for water available, it does well in simulating the bulk properties of water and its intermolecular interactions 17,24 . TIP3P is also observed to work well with the AMBER force fields 17,23 .…”

“…Transferable intermolecular potential with 3 points (TIP3P) is a commonly used model for water molecules that represents water as having three active sites with a point charge at each atom in addition to Lennard-Jones parameters on the oxygen atom 17,24 . While this model is not the most accurate model for water available, it does well in simulating the bulk properties of water and its intermolecular interactions 17,24 .…”