Supporting information: atomistic investigation of C/H/O/N polymer carbonization (ReaxFF vs QM bond energies)
Summary¶
This ingest registers a supporting-information PDF (papers/Kowalik_JPCB_2019_CHON_polymer_SI.pdf) associated with ReaxFF development for C/H/O/N polymer carbonization chemistry in the van Duin-group J. Phys. Chem. B line. The SI’s role is QM validation: figures compare DFT bond dissociation energies (reported with B3LYP/6-311G** in the SI materials) against ReaxFF dissociation curves for CHNO-2010 and CHNO-2019 parameter generations across selected bond families (for example C–N and N–O-related motifs as labeled in the panels). This file is not a standalone article; the full scientific narrative—training scope, application simulations, and conclusions—belongs to the parent JPCB publication that the SI accompanies.
Methods¶
This file registers supporting information for the J. Phys. Chem. B study Atomistic Scale Investigation of the Carbonization Process for C/H/O/N-based Polymers with the ReaxFF Reactive Force Field (see the parent article record in the group bibliography; this corpus row intentionally ships SI-only bytes under pdf_path).
Static QM / DFT benchmarking (SI figures). The SI panels compare DFT and ReaxFF curves using the printed caption form DFT(6-311G/B3LYP) alongside ReaxFF (CHNO-2010 vs CHNO-2019) for bond dissociation energies and valence-angle distortion energies across C/N/O/H-rich motifs (multiple Figures S1–S10 families in the SI PDF). k-sampling / supercells: N/A — the SI captions indicate molecular/cluster QM benchmarks rather than a periodic k-point workflow. Dispersion: N/A — not stated on this SI-first ingest beyond the B3LYP + 6-311G** label in the figure captions.
Force-field training / parameter release. Section S11 begins the machine-readable ReaxFF parameter table for CHNO-2019 (header: “Force Field developed in this study (ReaxFF CHON-2019)”), documenting the combustion C/H/O + N lineage referenced in the SI front matter.
MD application (production trajectories). N/A — this SI does not publish a standalone LAMMPS (or other package) reactive molecular dynamics production protocol for operators to copy here: it is QM–ReaxFF validation material tied to the parent JPCB article. For slot bookkeeping only: Engine N/A; system sizes are the small atom clusters/molecules of each SI panel; PBC N/A for the gas-phase dissociation scans unless a figure explicitly shows a periodic cell; ensemble N/A (NVT/NVE/NPT trajectories not defined in this PDF); timestep N/A; equilibration/production spans in ps/ns N/A; thermostat N/A; barostat and hydrostatic pressure N/A; electric field and enhanced sampling N/A. Temperature: N/A for bulk MD thermostats—bond scans are QM/ReaxFF energy profiles, not constant-temperature thermal sampling runs.
Findings¶
Outcomes. The SI’s primary quantitative message is side-by-side improvement of CHNO-2019 vs CHNO-2010 relative to the B3LYP/6-311G** reference curves for the bond and angle benchmark panels included in the PDF.
Comparisons. Figures are organized as families (C–N, N–N, N–O, etc.) so readers can judge systematic vs local errors across nitrogen-rich chemistry needed for pyrolysis/carbonization training.
Corpus honesty. This wiki entry should not be treated as a substitute for the parent article text, complete training-set enumeration, or reactive MD application results—those live in the main paper + its primary PDF path, not this SI ingest slug alone.
Limitations¶
Front matter in this slug lacks a filled doi field because the record is SI-only in the corpus automation; identify the parent article DOI from the journal bundle or group bibliography before citing this material as primary literature. Confidence is med (not high) because the wiki cannot replace the parent article text.
Reproducibility notes¶
QM–ReaxFF benchmarking for polymer carbonization should always pair bond dissociation scans with transition-state checks where pathways are branched; dissociation curves alone can miss concerted elimination channels important at pyrolysis temperatures. Archive B3LYP basis-set choices and spin states used in the SI plots so later parameter revisions can be diffed cleanly against CHNO-2019.
When linking this SI to downstream reactive MD studies, record which CHNO generation (2010 vs 2019) was used for production runs, because mixed lineages can silently change barrier ordering in complex polymer fragments even when small-molecule benchmarks look improved. Keep a table mapping each plotted bond class in the SI to the corresponding ReaxFF bond order or parameter group in the distributed force field file to make regression tests possible after retraining.
Relevance to group¶
ReaxFF CHNO training/validation collateral for polymer carbonization studies led by the group.
Citations and evidence anchors¶
papers/Kowalik_JPCB_2019_CHON_polymer_SI.pdf