Supporting information for: “Identification of a Grotthuss Proton Hopping Mechanism at Protonated Polyhedral Oligomeric Silsesquioxane (POSS)–Water Interface”, K. R. Maiyelvaganan, S. Kamalakannan, S. Shanmugan, M. Prakash, F.-X. Coudert and M. Hochlaf, J. Colloid Interface Sci., 2021, 605, 701–709, DOI: 10.1016/j.jcis.2021.07.115
Generating initial MD configurations:
The packmol folder contains input files to generate POSS–water systems as starting configurations for ab initio molecular dynamics:
packmol/packmol.inp: input file for Packmolpackmol/Poss-H.xyz: POSS structurepackmol/water.xyz: water molecule structure
CP2K input files:
MD simulations were performed wiht CP2K version 4.1 (source code revision number svn:17462), with cp2kflags: libint fftw3 parallel mpi3 scalapack libint_max_am=5. The MPI version was used on Intel Xeon CPU E5-2690 v4 @ 2.60GHz processors, with 56 message passing processes.
CP2K/geoopt.inp: input file for geometry optimization, with CP2KCP2K/md.inp: input file for MD at 300 K