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Atomistic understanding of surface wear process of sodium silicate glass in dry versus humid environments (publisher proof PDF)

Summary

This slug registers papers/Hahn_Surface_Wear_JACerS_2020_galley.pdf, a publisher proof / galley for the Journal of the American Ceramic Society article on ReaxFF molecular dynamics of mechanochemical wear at sodium silicate glass / silica interfaces in dry versus humid sliding. The peer-reviewed study (DOI 10.1111/jace.17008) uses large-scale LAMMPS simulations with a Na/Si/O/H ReaxFF description to follow bond formation and rupture at asperity–counterface contacts, focusing on how interfacial bridging species and alkali-assisted hydrolysis couple mechanical load to chemical rearrangement. [[2020hahn-venue-atomistic-understanding]] lists timestep, temperature, normal load, shear velocity, humidity realization, and analysis metrics needed to reproduce the simulations. The peer-reviewed version of record for DOI 10.1111/jace.17008 is curated on [[2020hahn-venue-atomistic-understanding]] with the clean journal PDF path. The scientific story concerns how interfacial bridging bonds and sodium-assisted hydrolysis change when water is present at the sliding interface, altering wear morphology and subsurface coupling relative to dry contact.

Methods

MD application (align with VOR). The study uses molecular dynamics in LAMMPS with ReaxFF on amorphous Na–Si–O / silica slab supercells; PBC in the sliding plane; NVT-style thermostat and femtosecond timestep; ns-scale production windows under shear; K-range temperature as reported. N/A — electric field; N/A — NPT barostat unless a relax stage uses NPT—N/A for GPa pressure if sliding is NVT; full tables on [[2020hahn-venue-atomistic-understanding]].

Findings

The narrative on the VOR page ties dry sliding to stronger subsurface Si–O–Si bridging across the interface—raising wear particle formation and cohesive coupling—whereas interfacial water can passivate or hydrolyze bridging pathways, shifting failure toward near-surface chemistry and altering friction signatures discussed in the paper. The article abstract reproduced in this proof extract attributes severe dry wear to formation of interfacial Si_substrate–O–Si_counter_surface bridges that transmit shear stress into the subsurface, and it states that interfacial water reduces formation of those bridging bonds while leachable sodium ions participate in hydrolytic surface chemistry. Aligned with the VOR article, the work argues that humid conditions suppress certain interfacial bridging interactions that promote subsurface mechanical coupling in dry wear, while Na⁺ participates in hydrolytic chemistry that reshapes the glassy surface. Quantitative friction/wear metrics and snapshots are cited from the final paper, not from this proof duplicate.

Limitations

When reconciling simulation snapshots with experimental tribology literature on glass wear, remember that MD uses idealized crystalline/amorphous blocks and high shear rates compared with macroscopic tests; quantitative wear rates therefore serve as trends, not direct engineering predictions, unless validated against the same length/time scales. Proof PDFs can retain layout queries and are non-authoritative for pagination. Use [[2020hahn-venue-atomistic-understanding]] for bibliography and figure numbers in external manuscripts.

Confidence rationale: med—duplicate galley; canonical science on sibling page.

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