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Supporting Information (ACS PDF export): ReaxFF molecular dynamics study on acetic acid/water/ZnO

Summary

The file papers/Sengul_ZnO_AceticAcid_ACS_AMI_2018_SI.pdf is the Supporting Information PDF for the ACS Applied Materials & Interfaces article “ReaxFF Molecular Dynamics Study on the Influence of Temperature on Adsorption, Desorption and Decomposition at the Acetic Acid/Water/ZnO(101̅0) Interface Enabling Cold Sintering” (DOI 10.1021/acsami.8b13630). The extract opens with authorship and affiliation blocks and Figure S1, which shows adsorbed species on the ZnO(101̅0) surface at different temperatures, with oxygen, hydrogen, carbon, and zinc represented by distinct sphere colors. This supplement’s purpose is to provide additional figures and tabular/parameter listings that would crowd the main text, including extended visualization of temperature-dependent surface chemistry relevant to cold sintering of ZnO-based systems. The SI does not replace the primary article for thermostat choice, slab dimensions, ReaxFF parameter origin, or quantitative barriers; those details are developed on 2018sengul-acs-reaxff-molecular, which should be treated as the canonical narrative for methods and findings.

Methods

Per the SI extract, Figure S1 documents adsorption morphologies across temperatures for the acetic acid / water / ZnO(101̅0) stack. Full simulation protocol—LAMMPS (or equivalent) integration, ensemble, timestep, system sizes, ReaxFF parameter file version, equilibration, and production schedules for the main study—is given in the primary article and any additional SI tables not fully captured in the p1–2 extract. The SI PDF in the corpus also carries fragments of printed ReaxFF parameters as is common in ACS supplements. For reproducibility, readers should copy numerical settings from the Methods and Supporting sections of the VOR article, not infer them from this wiki page alone.

Findings

The Supporting Information extends the main paper’s evidence base: Figure S1 supports the main-text claim that adsorbed species and decomposition products on ZnO(101̅0) depend on temperature, which underpins interpretation of cold sintering processing windows. The extract does not, by itself, restate numerical binding energies, reaction barriers, or coverage–temperature tables; those quantitative findings appear in the main article and additional SI figures. In corpus terms, the finding of this file is that supplementary imaging backs the primary conclusion that interfacial acetic acid/water chemistry on ZnO is thermally activated in the studied range, as argued on 2018sengul-acs-reaxff-molecular.

Limitations

This path is an SI package, not a standalone research article. ACS export PDFs sometimes include font or copy artifacts in headings; pagination follows the supplement, not the journal issue. Any new scientific claim must be checked against the full AMI PDF and SI.

Confidence rationale: med—complete SI description, primary science on sibling page.

Reader notes (navigation)