Effects of water on the mechanical properties of silica glass using molecular dynamics (Elsevier uncorrected proof)
PDF variant
Elsevier uncorrected proof. Full LAMMPS/ReaxFF mechanical-testing narrative is on 2019mei-acta-materia-effects-water with VOR PDF papers/Mei_ActaMat_SiO2_MechanicalProperties_2019.pdf.
Summary¶
The proof PDF papers/Mei_ActaMat_SiO2_MechanicalProperties_2019_proof.pdf corresponds to Acta Materialia 178 (2019) 36–44, DOI 10.1016/j.actamat.2019.07.049 (“Effects of water on the mechanical properties of silica glass using molecular dynamics”). The extract begins with Elsevier proofing notices and then lists authors and affiliations (Wuhan University of Technology and Penn State units among them). The abstract states that understanding water’s effect on mechanical properties matters broadly for silicate glasses; that molecular water can increase Young’s modulus at low water content while hydroxyl has the opposite effect; that hydroxyls reduce strength and fracture toughness by disrupting network connectivity; and that molecular water undermines those properties by driving the silica network into a strained configuration even without external stress. It further ties water effects to changes in Si–O bond length and Si–O–Si angle, describes a stress–strain plateau under compact tension with molecular water as Si–O bond breaking followed by silanol formation, and notes molecular water lowers the critical tensile stress where the plateau appears.
Methods¶
This Elsevier uncorrected proof PDF does not carry the full Simulation details table in the short front pages available in the local extract; the version-of-record note is on 2019mei-acta-materia-effects-water with PDF papers/Mei_ActaMat_SiO2_MechanicalProperties_2019.pdf. In summary for provenance only: the work is ReaxFF MD in LAMMPS with the Yeon Si/O/H set, 0.5 fs (glass prep) / 0.25 fs (later stages), NVT anneals and mechanical tests on hydrated silica as in the VOR article—copy all numerical MD lines from the VOR page, not from this proof slug alone. Specific atom counts, PBC edge lengths, and mechanical boundary conditions for each sample ID: N/A on this proof-ingest page—see VOR PDF §2. Barostat during mechanical holds: N/A to specify here; follow the VOR article if NPT stages appear. Thermostat (NVT / mechanical coupling): N/A on the proof excerpt—reproduce NVT thermostat settings from 2019mei-acta-materia-effects-water and the final Acta PDF Methods. External electric field: N/A.
Findings¶
Abstract-level findings above are expanded with numerical moduli, toughness metrics, and structural analyses on 2019mei-acta-materia-effects-water and in the final article PDF. The proof extract’s keywords line records “Water effect; Silicates; Cracking; Mechanical properties; Molecular dynamics,” which helps operators confirm manuscript identity. Stress–strain plateau behavior tied to Si–O bond breaking and silanol formation is described in the abstract for compact tension with molecular water present, with molecular water additionally lowering the critical tensile stress for the plateau; reproduce those curves from the VOR PDF when citing quantitative stress values. Copyeditor queries visible in the proof header (for example, author order markers Q3/Q4) reflect publisher workflow rather than physical conclusions.
Limitations¶
Uncorrected proofs can differ from the XML version in minor wording or figure placement. Cite the DOI and read the VOR PDF for authoritative pagination.
Relevance to group¶
Penn State–led collaboration (van Duin, Sinnott, Mauro, Liu) on water in silica mechanics with ReaxFF.