Computational significance

Although fugacity is theoretically and computationally significant, it is the pressure that we need for practical applications. To find the relation between / and P, we write, from Eqs. (31) and (51),... 

The most computationally significant aspect of the matrix method is that the inverse reflectivity matrix R always exists for any physically meaningful enclosure problem. More precisely R always exists provided that K 0. For a transparent medium, R exists provided that there formally exists at least one surface zone A, such that c, 0. An important computational corollary of this statement for transparent media is that the matrix [Al — ss] is always singular and demonstrates... 

Realistic three-dimensional computer models for water were proposed already more than 30 years ago (16). However, even relatively simple effective water model potentials based on point charges and Leimard-Jones interactions are still very expensive computationally. Significant progress with respect to the models ability to describe water s thermodynamic, structural, and dynamic features accurately has been achieved recently (101-103). However, early studies have shown that water models essentially capture the effects of hydrophobic hydration and interaction on a near quantitative level (81, 82, 104). Recent simulations suggest that the exact size of the solvation entropy of hydrophobic particles is related to the ability of the water models to account for water s thermodynamic anomalous behavior (105-108). Because the hydrophobic interaction is inherently a multibody interaction (105), it has been suggested to compute pair- and higher-order contributions from realistic computer simulations. However, currently it is inconclusive whether three-body effects are cooperative or anticooperative (109). 

Furthermore, if the spirit of the SSEA is followed, there are benefits of transparency and of economy for the following reason By paying attention to the choice of the function space entering into the calculation of the wavefunctions that represent the states of physical and computational significance, one can easily acquire a feeling of the overall calculation as regards the importance and the degree of contribution of the various states, or sets of states, for each problem of interest. 

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