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Molecular Dynamics Simulations of MXenes: Ab Initio, Reactive, and Non-reactive Empirical Force Fields

Summary

This wiki entry tracks a Springer book-chapter proof PDF (papers/MXene_Chapter_Yilmaz_Lotfi_Vlcek_proof.pdf) for a survey chapter co-authored by Adri C. T. van Duin on molecular dynamics of MXenes (two-dimensional metal carbides/nitrides). The chapter summarizes how ab initio molecular dynamics, ReaxFF reactive molecular dynamics, and non-reactive empirical force fields have been deployed across energy storage, adsorption and intercalation, catalysis, exfoliation, and photocatalytic water splitting-related contexts. The proof filename implies pre-publication layout; for final pagination and publisher metadata, prefer the released chapter bundle or the duplicate ingest [[2019chapter9-venue-paper]] / [[2019chapter9-venue-paper-2]] when DOI-linked.

Methods

The chapter is organized as a methods review: it classifies when AIMD is necessary (short times, barrier-sensitive chemistry, validation of local coordination), when ReaxFF is appropriate (bond formation/cleavage in solvents, intercalants, and tribological contacts), and when fixed-bond classical models are the pragmatic choice (large supercells, slow charging dynamics, or problems dominated by electrostatics and packing rather than bond rearrangement). Representative studies cited in the PDF provide worked examples of each tier; readers should use the chapter bibliography for authoritative references.

Findings

Across the surveyed literature, non-reactive MD trades chemical explicitness for throughput on large MXene stacks and electrochemical double-layer setups where the MXene backbone remains topologically fixed. ReaxFF is positioned where explicit chemistry matters for intercalation pathways, water transport and reaction, and tribological response. AIMD supplies validation data and stability windows that constrain lower-cost models. These role divisions are complementary rather than competitive: practical workflows often cascade from AIMD benchmarks to ReaxFF production runs to classical scaling.

Comparisons in the review sense are between model tiers (AIMD vs ReaxFF vs fixed-bond) rather than a single “best” potential: the chapter’s literature comparisons are only as strong as the cited application papers, and experimental agreement is not claimed at the chapter level without those primary sources. Sensitivity to temperature, intercalant concentration, electrode electrostatics, and MXene termination (–O, –F, –OH) enters through the cited case studies; readers should not extrapolate a universal protocol from the schematic workflow advice alone. Limitations of a proof-stage PDF for locators and final wording are not intrinsic to the science but do affect how this wiki page can be cited as a bibliography—prefer [[2019chapter9-venue-paper]] for version-of-record chapter text when available. Corpus honesty: this entry is a provenance pointer to a group survey chapter; it does not independently reproduce every cited MD table in-wiki form. Comparisons in the chapter bibliography should be treated as (i) capability vs cost and (ii) bond-making need , not as a universal ranking; see the cited primary papers per application (MXene termination and stoichiometry vary by synthesis). Version-of-record pagination and any chapter DOI should be taken from the published Springer entry—this proof ingest may differ (corpus honesty).

Limitations

As a proof PDF, author queries and metadata lines may differ from the final Springer chapter; doi may be absent in front matter until harmonized with the publisher record—use [[2019chapter9-venue-paper]] for DOI-first navigation when available.

Reproducibility notes

Chapter-level guidance should be translated into explicit simulation checklists: intercalant concentration, electrode boundary conditions, water dissociation handling, and ReaxFF parameter lineage (Ti–C–O–H subsets) must match the cited application papers. For MXene tribology or water exposure, prefer ReaxFF when bond breaking is plausible; otherwise document why a fixed-bond model is adequate.

When the chapter cites LAMMPS input fragments, treat them as illustrative unless explicitly validated for your stoichiometry: MXene compositions and terminations vary between synthesis routes, and mis-assigned atom types are a frequent source of silent error.

Relevance to group

Group-authored survey connecting ReaxFF and broader MD ecosystem to MXene applications.

Citations and evidence anchors