Data corresponding to the publication: "Investigating the role of compression rates in pressure induced polymerization of crystalline acrylamide using ab initio molecular dynamics"

A preprint is available at https://doi.org/10.26434/chemrxiv-2022-kckfp-v3.

The data contained in each folder are as follows:

• "optimized_structures_0K": The pressure-dependent 0 K structures of each of the phases of acrylamide.

• "md_structures_300K":

  • MD averaged structure of the final polymer obtained at different pressures for both slow compression and rapid compression.
  • CIF files for the optimized structures of Pol-III' with space group $P\bar{1}$, obtained via SC at 64 GPa and RC at 67 GPa are provided, listing the asymmetric unit.
  • A table containing the Bader charges before and after polymerization for each MD polymers.

• "inputs": The inputs used for all the simulations carried out. They are separated into slow compression (SC) and rapid compression (RC) directories. The inputs for QE and CP2K simulations have extension ".in" and ".inp", respectively. Further details are mentioned in the text.