Inferring global dynamics from local structure in liquid electrolytes.

Molecular dynamics simulation data (obtained using the HOOMD-blue package) used to generate results in "Inferring global dynamics from local structure in liquid electrolytes". 108 bulk electrolytic systems were simulated with twelve concentrations ranging from 0.0005 σ−3 to 0.05 σ−3 and nine Bjerrum lengths in the range 2.5 σ to 10.0σ. Each simulation consisted of cations, anions, and solvent, all of which are modelled as beads of diameter σ (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 Å), the concentration range of 0.0005 σ−3 to 0.05 σ−3 approximately corresponds to 0.04 M to 4 M in real units. For example, the system with concentration 0.01 σ−3 and Bjerrum length 4.0σ has the following relevant file names: "conc0.01_lb4.0.dcd" contains the MD trajectory, and "initial_config_conc0.01.gsd" contains the initial configuration. The jupyter notebook "sample_data_analysis.ipynb" illustrates how to load these trajectories as well as the computed molar conductivities for each system. "transport_coefficients.zip" contains the computed Onsager transport coefficients for each of the simulated systems.