Skip to content

Molecular dynamics simulations of MXenes: ab initio, reactive, and non-reactive empirical force fields

Summary

This wiki slug is an alternate ingest of Springer book chapter 9 in 2D Metal Carbides and Nitrides (MXenes) (DOI 10.1007/978-3-030-19026-2_9), tracking the PDF filename papers/Chapter9_MXenes Book_Final_Sept2019.pdf. The chapter is a methods-oriented review of how molecular dynamics at different fidelity levels—ab initio MD (AIMD), ReaxFF reactive MD, and non-reactive classical force fields—has been applied to MXenes in problems spanning energy storage, adsorption/intercalation, catalysis, exfoliation, and water-related interfacial chemistry. Scientific content matches [[2019chapter9-venue-paper]]; the duplication exists for manifest provenance when multiple PDF filenames refer to the same chapter text.

Methods

As a review, the chapter organizes the literature by simulation cost versus chemical explicitness: AIMD for short-time validation of local structures, reaction barriers, and stability windows; ReaxFF for bond-making and bond-breaking in electrolytes, intercalants, and tribological contacts where fixed-bond models fail; and classical fixed-bond potentials for large cells or slow processes such as electrode charging dynamics where reactivity is secondary. The Methods section of the chapter itself is primarily bibliographic—pointing readers to representative studies—rather than reporting a single new computational benchmark.

Findings

The chapter’s synthesis is that non-reactive MD remains indispensable for throughput on large MXene stacks and electrochemical double-layer problems where chemistry is frozen, while ReaxFF is positioned where explicit chemistry governs intercalation pathways, water transport, friction, or corrosion-like reactions. AIMD anchors the parameterizations and sanity-checks local motifs that lower-cost models must reproduce. Application clusters (storage, catalysis, exfoliation) are mapped to these capability tiers on [[2019chapter9-venue-paper]].

Comparisons and evidence style. Because the chapter is a review, quantitative claims (diffusion barriers, elastic constants, intercalation voltages) live in the cited primary literature rather than in this duplicate-path wiki note; readers should treat each subsection’s references as the authoritative experiment/simulation comparison set.

Sensitivity and transferability. The text repeatedly stresses surface termination (–O, –OH, –F) as a lever that changes both reactivity and the appropriate force field choice; temperature, electrolyte composition, and water content appear throughout cited case studies as knobs that move systems between AIMD-necessary and classical-sufficient regimes.

Limitations and outlook. Coverage is bounded by the 2019 print date and the cited corpus; newer MXene compositions, machine-learned potentials, and refined ReaxFF parameter lines may supersede specific numerical examples while leaving the tiered MD logic intact.

Corpus honesty. This slug tracks an alternate PDF byte stream for the same DOI as [[2019chapter9-venue-paper]]; substantive figure numbering should be checked against whichever PDF your checkout treats as canonical.

Limitations

PDF variants can differ in front matter and pagination; cite the DOI and use [[2019chapter9-venue-paper]] when unsure which filename is canonical in your checkout.

Reproducibility notes

Readers porting recommendations into simulation input decks should still consult primary studies cited in the chapter: review prose compresses ensemble choices, electrode potentials, and water models that differ across the MXene literature. When choosing ReaxFF versus classical FF, document termination chemistry (–O/–OH/–F) explicitly because MXene reactivity is termination-sensitive.

Because this slug duplicates [[2019chapter9-venue-paper]], maintain identical bibliographic strings in both places when DOIs or editor lists are corrected during corpus hygiene—divergent metadata is a common failure mode for automated citation exporters. If the chapter receives errata, update both wiki pages in the same commit so downstream paper_id consumers do not see conflicting titles.

Relevance to group

Adri van Duin co-authored the MXenes simulation review; duplicate-path record for PDF provenance.

Citations and evidence anchors

Reader notes (navigation)