Inferring global dynamics from local structure in liquid electrolytes.

<p>Molecular dynamics&nbsp;simulation&nbsp;data (obtained using the HOOMD-blue package) used to generate results in &quot;Inferring global dynamics from local structure in liquid electrolytes&quot;.&nbsp;</p> <p>108 bulk electrolytic systems were simulated with twelve concentrations ranging from 0.0005 &sigma;&minus;3 to 0.05 &sigma;&minus;3 and nine Bjerrum lengths in the range 2.5 &sigma; to 10.0&sigma;. Each simulation consisted of cations, anions, and solvent, all of which are modelled as beads of diameter &sigma; (the Lennard-Jones unit of distance) and unit mass. If the size of each bead is mapped to the size of a water molecule (2.75 &Aring;), the concentration range of 0.0005 &sigma;&minus;3 to 0.05 &sigma;&minus;3 approximately corresponds to 0.04 M to 4 M in real units.&nbsp;</p> <p>For example, the system with concentration 0.01 &sigma;&minus;3 and&nbsp;Bjerrum length 4.0&sigma; has the following relevant file names:&nbsp;</p> <p>&quot;conc0.01_lb4.0.dcd&quot; contains the MD trajectory, and&nbsp;&nbsp;&quot;initial_config_conc0.01.gsd&quot; contains the initial configuration.</p> <p>The jupyter notebook &quot;sample_data_analysis.ipynb&quot; illustrates how to load these trajectories as well as the computed molar conductivities for each system.</p> <p>&quot;transport_coefficients.zip&quot; contains the computed Onsager transport coefficients for each of the simulated systems.&nbsp;</p>