Simulation data of Bjerrum defects in ices Ic and Ih
Description
Supplemental material for paper "Topological and real charge of Bjerrum defects in ices Ih and Ic" (submitted to Molecular Physics), Version 2. See file README.txt. Note: case-sensitive filesystem needed to unzip the data. 1. Lattice model of ices Ic and Ih 1.1. Results of fitting the unnormalized 3DDF of configurations with one D-L pair to the Ewald energy E by formula a*exp(-b*E) 1.2. Sphericalized 3D distribution functions in bins by sigma=0.2 AA, convoluted with exp(-(x/sigma)^2/2) (normalized) 1.3. Unnormalized data of the 3DDF averaged over identical distances and a number of independent simulations 2. Atomistic models (TIP4P/2005, TIP4/Ice, NE6, BK3, POL4D, SPC/E) 2.1. Real Coulomb charges of Bjerrum defects in Ih and Ic ices at 250 K (SPC/E: 200 K) and ambient pressure as a function of Gauss sigma 2.2. Averaged data for defects D1,D2,L 2.3. Data for extrapolation N->infinity 2.4. Static nonconfigurational dielectric constant tensor of model ices at 250 K (SPC/E: 200 K) 3. Rectangular cells for ices Ic and Ih