Posthumanismus

Comparison of interatomic potentials of water via structure factors reconstructed from simulated partial radial distribution functions: a reverse Monte Carlo based approach

“…Total scattering structure factors of (heavy) water obtainable from neutron diffraction. Red line: as calculated from the scheme presented in this work; blue line with symbols: as calculated directly from large molecular dynamics particle configurations [30]. On the basis of the goodness-of-fit to experimental TSSF-s, it was found that out of the set of potentials considered here, modern, polarizable potential functions SWM4-DP [8] and BK3 [9], along with a modern version of the nonpolarizable TIP4-family, TIP4P/2005 [6] are the most successful for predicting measureable neutron-and x-ray data.…”

“…The most important issue that needs to be clarified before showing results is whether the intermolecular parts of the PRDF-s, in combination with FNC-s that define (at least, within a tolerance) the molecular structure, are adequate for reproducing TSSFs that also contain the intramolecular contributions. For a demonstration, in figure 2, we compare TSSF-s calculated for the SPC/E water potential [4] via the above scheme with the TSSF calculated directly from molecular dynamics simulation containing thousands of water molecules [30]; the latter was based on the full r-range, extending out to beyond 20 Å. Based on figure 2, differences between these two routes to the TSSF are negligible.…”

“…Figure 2.Total scattering structure factors of (heavy) water obtainable from neutron diffraction. Red line: as calculated from the scheme presented in this work; blue line with symbols: as calculated directly from large molecular dynamics particle configurations[30].…”