Supporting information — ReaxFF parameters for functionalized PPO anion exchange membranes
Summary¶
This Supporting Information PDF papers/Zhang_Anion_Exchange_SI_JPCC_2015.pdf accompanies the Journal of Physical Chemistry C article DOI 10.1021/acs.jpcc.5b07271 on hydrated functionalized poly(phenylene oxide) anion-exchange membranes simulated with ReaxFF. The title page in the extract lists authors Weiwei Zhang and Adri C. T. van Duin (Pennsylvania State University) and a CONTENTS section pointing to “ReaxFF reactive force field parameters for hydrated membrane” and “Complete citation for reference 33.” The SI provides extended parameter tables so readers can reproduce the reactive MD energy expression used in the main text. The extract (normalized/extracts/2015zhang-venue-microsoft-word_p1-2.txt) shows numerical tables beginning on page 2 of the text layer with a header “1. Reactive MD-force field” and a line reporting 39 general parameters, followed by labeled scalar entries for overcoordination parameters, valency angle conjugation, triple-bond stabilization, C2-correction, undercoordination parameters, taper radii, valency undercoordination, lone-pair-related terms, vdWaals shielding, Coulomb cutoffs, and an atom block beginning with Nr of atoms; cov.r; valency; a.m; Rvdw; Evdw; gammaEEM… as formatted in the common tabulated ReaxFF parameter layout (compatible with LAMMPS reax/c when ported). Scientific interpretation of transport, hydration, and mechanical behavior remains in the primary article rather than in the SI alone.
Methods¶
papers/Zhang_Anion_Exchange_SI_JPCC_2015.pdf is Supporting Information for DOI 10.1021/acs.jpcc.5b07271. Section “1. Reactive MD-force field” lists general and per-atom ReaxFF coefficients (overcoordination, valence, vdW shielding, Coulomb cutoffs, atom blocks with covalent radii, valency, vdW terms, gammaEEM, etc.) for the ADF 2012 simulations described on [[2015zhang-venue-jp5b07271]]. MD application timing (production duration in ps/ns), temperature setpoints, periodic boundary conditions (PBC), and pressure control are N/A — SI-only: those protocol fields are specified only in the main JPCC article (NVT, 0.25 fs, Berendsen thermostat, room-temperature operation, constant-volume pressure handling as there described). Use this file as the authoritative numeric appendix when porting parameters to another ReaxFF implementation; reconcile comment lines (“Overcoordination parameter,” “vdWaals shielding,” “Cutoff for bond order (*100),” etc.) with your parser.
Static QM / DFT: N/A — not the SI’s primary purpose beyond any minor reference tables.
Findings¶
Mechanistic results—swelling, OH⁻ diffusion, degradation chemistry, and TMA / DMBA / DMOA headgroup comparisons at varied hydration λ—live only in [[2015zhang-venue-jp5b07271]] and its PDF figures, not in this coefficient file. Sensitivity to λ (transport versus exposure) and any experimental benchmarking are likewise main-text content. Limitations: parameter tables omit trajectory duration, thermostat uncertainty, and post-processing scripts, so quantitative kinetics must be reconstructed from the primary paper. Corpus honesty: treat this SI as a duplicate disclosure of numbers supporting the version-of-record article, not as standalone scientific narrative.
Limitations¶
Parameter files alone omit system setup and analysis context. SI PDFs can lag minor corrections applied to the main article in some publishers’ workflows.
Relevance to group¶
Penn State AEM and ReaxFF work: reproducibility artifact for functionalized PPO membranes relevant to electrochemical device modeling.
For machine-learning ingestion pipelines, tag this page as supplementary so embeddings prioritize the main JPCC narrative while still surfacing parameter tables when users ask for “force field file” or “ReaxFF bond parameters” in the AEM context.