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ReaxFF reactive molecular dynamics simulations to study the interfacial dynamics between defective h-BN nanosheets and water nanodroplets

Summary

Hexagonal boron nitride (h-BN) nanosheets in realistic devices often contain vacancy defects that alter wetting, friction with water, and mechanical failure. The Phys. Chem. Chem. Phys. work introduces ReaxFF parameters for B/N/O/H chemistry so that bond-order dynamics can follow water–defect interactions beyond fixed-charge models. The graphical abstract in the publisher proof stresses investigation of vacancy-bearing h-BN exposed to water, including how interfacial interactions differ from pristine sheets. Simulated scenarios include water dissociation near undercoordinated sites, nanoconfined water between stacked sheets, and nanodroplet contact behavior versus pore size and temperature, motivated by membrane and desalination contexts where defect populations are not negligible.

Methods

Corpus PDF. The checked-in file is a RSC proof/galley; see [[2021verma-physical-che-reaxff-reactive]] (typeset PCCP PDF) for final table and typography numbers.

1 — MD application (LAMMPS, ReaxFF). As on the VOR: B/N/O/H ReaxFF molecular dynamics in NVT in 3D PBC h-BN+H₂O slabs with vacancy and pore models; timestep (fs), ps–ns runs, thermostat, and temperature set-points in K as in PCCP Methods. Barostat and N/A independent isotropic pressure in these droplet/confined cells; N/A external electric field; N/A — umbrella in the highlighted protocols.

2 — Force-field training. ReaxFF parrex-like fit to DFT reaction energies and geometries for defective h-BN+water; parent parameter set extends prior B/N chemistry; validation on pristine h-BN mechanics/wetting; full reference list on [[2021verma-physical-che-reaxff-reactive]].

3 — Experiments. N/A.

Findings

Water dissociates near vacancy defects with distinct bonding at undercoordinated N versus B sites. Under confinement, water organizes into layers; fracture under load can nucleate from vacancy defects. Upon cooling from high temperature, intermolecular hydrogen bonding promotes water agglomeration near functionalized pores. Contact angles decrease with increasing temperature and larger pore sizes in the nanodroplet studies reported. The authors relate these observations to possible desalination and underwater device contexts where stable, adsorption-tunable h-BN membranes are of interest. Taken together, the simulations emphasize that defect chemistry—not only pristine hydrophobicity—sets interfacial speciation and mechanical failure precursors when water is present.

Corpus / comparisons. Match any quantitative claim to the VOR on [[2021verma-physical-che-reaxff-reactive]], not this galley alone.

Limitations

The registered PDF is a publisher proof/galley; layout and some metadata in the mechanical extract reflect proofing boilerplate. Prefer the published PCCP PDF for figure numbering and final wording when available. RSC proof extracts in this repository may include typesetting queries and graphical abstract placeholders that are not part of the final article body—operators should curate quantitative claims from the VOR PDF when accessible.

Relevance to group

Adri C. T. van Duin coauthors; the B/N/O/H ReaxFF line supports broader 2D nitride and water-interface entries in this knowledge base alongside reaxff-family.

Reader notes (navigation)