Simulation data of Bjerrum defects in ices Ic and Ih

Published: 29-11-2019| Version 2 | DOI: 10.17632/ghx6y7khdz.2
Jiri Kolafa


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