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REVIEW 4 major objections 5 minor 49 references

Stereochemical Vacuum Gap Explains Out-of-Plane Thermal Insulation in MXenes

T0 review · 4 major / 5 minor · reviewed 2026-08-01 · deepseek-v4-flash

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Pith's one-line read The paper claims that mixed surface terminations in MXenes create a stereochemical vacuum gap that suppresses out-of-plane thermal conductivity, reconciling simulations with experiment and enabling sub-minimum insulation.

desk verdict The stereochemical gap mechanism is new and plausible, but the quantitative claims run on an under-validated force field and the density scaling is a fit, not a law. read the letter →

arxiv 2607.18963 v1 pith:EJHWC2MO submitted 2026-07-21 cond-mat.mtrl-sci

O. Mateos-Lopez , J. G. Vilhena , Isaac Armstrong , Hendrik Heinz , Miguel Muñoz Rojo , Juan Carlos Cuevas This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords MXenesTi3C2Txout-of-planethermalconductivitysurfaceterminationsstereochemicalvacuumgapmoleculardynamicsinterlayerheattransportminimum
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

The paper sets out to explain why MXene films (Ti3C2Tx) conduct heat so poorly across their layers, and why every simulation has overestimated the measured values. The culprit, it argues, is the mix of surface chemical groups that real MXenes carry. When terminations of different sizes (O, F, OH, and hydrated species) sit on the same surface, the bulkier groups prop the layers apart and open an empty vacuum gap between them. Because that gap is nearly empty of atoms, heat has almost nothing to carry across it, and the out-of-plane thermal conductivity drops into the measured range. The paper further shows that the conductivity scales with the density of atoms in the interlayer region, and that deliberately widening the gap with bulky hydrated groups pushes the value below the supposed minimum for disordered solids.

What carries the argument

The key mechanism is the stereochemically induced vacuum gap: when surface terminations of different sizes coexist on neighboring MXene layers, the bulkier groups hold the layers apart while the smaller groups leave voids, creating interlayer regions nearly empty of atoms. Its quantitative handle is the atom number density n = N/(A d) — the number of atoms per layer per unit volume. The paper shows that out-of-plane conductivity correlates strongly with n — more steeply than the n^(2/3) dependence of the minimum-conductivity model — so density becomes a design parameter. The gap is the central object; the classical force field is the tool that sets its width and the weak coupling across it.

What would settle it

Measure interlayer spacing (for example by X-ray diffraction or STEM) and out-of-plane thermal conductivity on the same set of Ti3C2Tx films while systematically varying the O/F/OH ratio: if the layer spacing does not widen when bulkier terminations are added, or if conductivity does not collapse as the interlayer density drops, the stereochemical-gap mechanism fails. A second decisive check is to recompute the mixed-termination conductivity with density functional theory phonons or an independent force field.

Watch

Extended reading notes

Core claim

The central claim is that heat transport between MXene layers is governed not by the chemical species themselves but by the empty space their steric bulk creates. Simulations with homogeneous terminations give about 1.6–3.8 W/mK, systematically above the experimental 0.14–0.8 W/mK. Introducing even a small fraction of a bulkier termination (for example OH among O or F) opens a stereochemically induced vacuum gap, and the computed conductivity collapses to roughly 0.5–1.4 W/mK. The effect is structural: conductivity tracks the atomic number density of the interlayer region, falling nearly linearly as density drops. Replacing 10% of the terminations with a bulky hydrated OH2F motif reduces the

Load-bearing premise

The numerical results hang on the accuracy of the classical force field's interlayer van der Waals interactions; if that description is off, the computed gap widths and conductivities would not match reality even if the mechanism itself is real.

Editorial extensions

If this is right

  • Simulations of MXene thermal transport that assume homogeneous terminations will keep overestimating out-of-plane conductivity; realistic mixed-termination models are required for agreement with experiment.
  • The wide spread of reported experimental conductivities (0.14–0.8 W/mK) can be traced to differences in termination composition and residual hydration across samples.
  • Doping the surface with small amounts of bulky groups can push out-of-plane conductivity below the minimum-conductivity limit of disordered solids, placing MXenes alongside WSe2 and MoS2/WS2.
  • Interlayer atomic density becomes a predictive proxy: lowering density, rather than changing chemical identity, should yield more effective thermal insulation.
  • Residual water and drying history become practical levers for engineering film-level thermal properties.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • If the density scaling is generic, the same stereo-chemical-gap reasoning may apply to other layered van der Waals materials: size-mismatched intercalants could suppress cross-plane conduction without altering composition.
  • A direct experimental test would be to measure interlayer spacing and out-of-plane conductivity on the same samples with systematically varied O/F/OH ratios; a collapse of conductivity as the gap opens would confirm the structural picture independent of any force field.
  • The apparent sub-minimum value suggests the classic minimum-conductivity model, formulated for three-dimensional disordered crystals, may miss the series-resistance character of empty interlayer space in layered systems.
  • If quantitative design targets are needed, the computed gap widths and absolute conductivities should be cross-checked against ab initio phonon calculations or direct measurements before relying on the numbers.
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Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

4 major / 5 minor

Summary. This manuscript uses non-equilibrium molecular dynamics (NEMD) simulations with the INTERFACE force field to compute out-of-plane thermal conductivity of Ti3C2Tx for homogeneous O, F, and OH terminations and for binary mixtures of these terminations. The authors report homogeneous limits of 3.8, 2.09, and 1.62 W/mK for O, F, and OH, respectively, and find that mixed terminations reduce conductivity to 0.5–1.4 W/mK, which partially overlaps the experimental range of 0.14–0.8 W/mK. They attribute this suppression to a 'stereochemically induced vacuum gap' that opens when terminations of different size coexist. The paper further proposes a strong scaling of conductivity with atom number density and reports that introducing 10% of a hydrated OH2F motif reduces conductivity to 0.29 ± 0.04 W/mK, below the Cahill minimum. The central claim is that heterogeneous surface chemistry explains the long-standing simulation/experiment discrepancy and provides a chemical route to engineer MXene thermal insulation.

Significance. The paper addresses a recognized open problem and offers a physically plausible mechanism. Its strengths include a systematic compositional sweep covering more than eighteen mixtures, direct structural snapshots showing the interlayer gap, homogeneous limits consistent with earlier simulations, and a forward prediction for the OH2F composition rather than fitting to experimental conductivity. If the force-field predictions are robust, the work would be a significant contribution. However, the quantitative payload—gap widths, conductivity suppression, density scaling, and the sub-minimum claim—is entirely mediated by INTERFACE force-field vdW parameters, whose validation is cited to an unreviewed ChemRxiv preprint co-authored by members of this team and not benchmarked against out-of-plane conductivity. The supporting information containing technical checks is not available in this version. The manuscript therefore establishes a defensible mechanism but not yet a robust quantitative resolution of the experimental spread.

major comments (4)
  1. [Force-field validation (ref 39; Fig. 3)] The numerical claims (0.5–1.4 W/mK for mixed terminations, 0.29 W/mK for OH2F, and the sub-minimum value) are outputs of the INTERFACE force field. The vdW parameters set both the interlayer gap size and the weak coupling across it, so an error of 10–20% in well depth or equilibrium spacing could move the computed conductivities far outside the experimental window. Validation is cited to ref 39, a ChemRxiv preprint co-authored by two members of this team, and the SI is not linked; no benchmark against measured OOP conductivity is provided. The authors should supply a sensitivity analysis (e.g., scaling the vdW parameters) and/or an independent check via DFT or a machine-learned force field, together with comparison to measured interlayer spacings and OOP conductivities, before 'quantitative agreement' can be accepted.
  2. [Fig. 2a and Abstract] The abstract states that mixed terminations bring simulated values into 'quantitative agreement with experiment,' but Fig. 2a shows the mixed-termination range is 0.5–1.4 W/mK against the experimental range of 0.14–0.8 W/mK. The overlap is only partial; most simulated mixtures exceed the upper experimental bound. The authors should clarify how the simulated termination distributions correspond to realistic samples and whether any investigated mixture reproduces the sub-0.5 W/mK measurements. Without this, the claim that the simulation/experiment discrepancy is resolved is overstated.
  3. [Fig. 3b and OH2F motif] The 0.29 W/mK value and the 'below the minimum thermal conductivity limit' claim rest on a single ad-hoc substitution of 10% OH2F, a motif assumed without direct experimental evidence. The minimum-conductivity reference shown is computed for homogeneous phases, whereas the relevant comparison for a heterogeneous structure should be a minimum-conductivity estimate for that structure, or a clear argument why homogeneous benchmarks apply. Please provide sensitivity to the OH2F fraction, justify its stoichiometry and prevalence after etching/drying, and compute the reference minimum at the same density and structure.
  4. [Eq. (1), Fig. 3a] The proposed design rule relies on a claimed strong linear scaling κ ∝ n. The fit is shown as a line without R², confidence intervals, or a statement of whether the intercept is zero; the data exhibit substantial scatter at fixed n. Because the extrapolation to 'sub-minimum' values depends on this scaling, the authors should report fit statistics and, ideally, separate the density effect from the gap-width effect. Without this quantitative support, the density-scaling argument is suggestive rather than demonstrated.
minor comments (5)
  1. [Supporting Information] The manuscript repeatedly refers to Figures S1–S9 and computational details in the SI, but the SI is not available in this arXiv version. The setup, convergence checks, and error estimation cannot be verified; this should be fixed in revision.
  2. [Ref. 39] Ref. 39 is a ChemRxiv preprint co-authored by two of the authors. Its role as the sole validation basis for the force field should be disclosed more prominently, and the relevant validation curves should be reproduced in the SI.
  3. [Fig. 3b caption] The composition '50% F, 40% OH, 10% OH2F' is introduced without defining the OH2F motif. Please provide its atomic structure and bonding arrangement, and state how it was parameterized in the force field.
  4. [Figs. 2a and 3a legends] The color and label conventions differ between Fig. 2a (right panel: 'OH / F') and Fig. 3a ('F, OH terminations'). Harmonize the notation to avoid ambiguity.
  5. [Introduction] The phrase 'near-order-of-magnitude spread' is applied to 0.14–0.8 W/mK, which is a factor of about 5.7. The wording is acceptable, but a precise factor would be more informative.

Circularity Check

0 steps flagged · score 0.0 of 10

No circularity: thermal conductivities are NEMD outputs from a pre-existing force field, not fits to the experimental values; self-citation is validation against external structural/vibrational data.

full rationale

The central claim is not circular. The computed thermal conductivities (homogeneous O/F/OH: 1.62±0.07, 2.09±0.09, 3.8±0.2 W/mK; mixed terminations: 0.5–1.4 W/mK; OH2F case: 0.29±0.04 W/mK) are outputs of NEMD simulations obtained from thermal resistance vs. thickness linear fits (Fig. 1g, Fig. 3b), not parameters fitted to the experimental range (0.14–0.8 W/mK) being explained. The atom density n in Eq. (1), n = N/(A·d), is a structural descriptor computed from the simulated layer thickness and composition; the reported κ∝n scaling is an emergent correlation between two independently computed quantities, not a constraint imposed by the definition. The force field (IFF, ref. 38) predates this work, and its validation (ref. 39, a ChemRxiv preprint by two co-authors) is explicitly against MXene structural parameters, interlayer spacing, and vibrational spectra — external data, not the out-of-plane thermal conductivities the paper seeks to explain. Therefore no fitted input is renamed as a prediction, and the self-citation does not carry the derivation by itself. The 'below minimum thermal conductivity' statement is a comparison with Cahill's model, not a result derived from it. The residual concern — that quantitative values depend on IFF van der Waals parameters that set both gap width and weak interlayer coupling — is a model-accuracy/robustness issue, not circularity.

Assumptions & free parameters 2 free parameters · 5 assumptions · 1 invented entities

The explanatory story carries three kinds of unpaid input: a self-referenced force field, a fitted density law, and an assumed equivalence between ideal stacked flakes and experimental films. No experimental kappa value is used to fit anything, which is the paper's strongest epistemic asset.

free parameters (2)
  • Slope of the linear kappa-proportional-to-n fit (Fig. 3a) = Not stated (best-fit slope)
    The paper asserts kappa scales strongly with atomic density and fits a straight line to its own MD results; this fitted law is then used to motivate the engineering route and to argue the OH2F point sits below the n^(2/3) model extrapolation.
  • OH2F substitution fraction = 10%
    The hydrated surface motif is introduced at a hand-picked 10% concentration to demonstrate sub-minimum conductivity; motivated by refs 36–37 as plausible residual hydration, but the fraction is not constrained by experiment or a systematic scan.
assumptions (5)
  • domain assumption INTERFACE force field (IFF) accurately reproduces interlayer vdW interactions, spacing, and vibrational spectra of MXenes, and hence their OOP phonon transport.
    Loaded at 'The interatomic potential is based on the INTERFACE force field (IFF)... previously validated against MXene structural parameters, interlayer spacing, and vibrational spectra'; validation is a co-authored ChemRxiv preprint (ref 39) not matched against measured kappa values. All quantitative claims inherit this potential.
  • domain assumption NEMD on single flakes of 15–50 nm thickness and 11.5 nm^2 cross-section gives converged, size-independent kappa values.
    Finite-size claims are relegated to SI Figures S1/S2, which are not present in this version ('available free of charge at —').
  • domain assumption Phonons dominate out-of-plane heat flow because electrical conductivity is low.
    Invoked with refs 34,35; standard for Ti3C2Tx but asserted rather than computed here.
  • ad hoc to paper The OH2F motif represents residual interfacial hydration present after etching and drying.
    Motivated by refs 36,37, but the specific structure, charge state, and fraction are chosen for this work; no direct experimental characterization of this motif under the studied conditions.
  • domain assumption Measured film conductivities (0.14–0.8 W/mK) reflect intrinsic interlayer transport of a perfect stacked flake.
    Unstated in the paper: experimental MXene films contain grain boundaries, voids, and inter-flake contacts that also suppress kappa; the single-flake model attributes the entire experimental gap to termination chemistry without testing film-level alternatives.
invented entities (1)
  • Stereochemical vacuum gap independent evidence
    purpose: Empty (atom-poor) interlayer region created by coexisting terminations of different sizes; the proposed cause of suppressed out-of-plane thermal conductivity.
    Has falsifiable handles outside the fitting set: predicted kappa-density scaling, predicted extra suppression from bulky hydrated species (tested here at 0.29 W/mK), and measurable layer-thickness changes with termination mix (XRD/SEM literature values are cited as consistency checks, e.g., 9.8 Å).

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Cite this review

Pith. "Pith review of Stereochemical Vacuum Gap Explains Out-of-Plane Thermal Insulation in MXenes." pith.science (2026). https://pith.science/paper/EJHWC2MO

@misc{pith2026260718963,
  author       = {Pith},
  title        = {Pith review of: Stereochemical Vacuum Gap Explains Out-of-Plane Thermal Insulation in MXenes},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/EJHWC2MO}},
  note         = {Machine review of arXiv:2607.18963}
}
read the original abstract

Two-dimensional MXenes are promising materials for thermal management and spectral camouflage, combining low out-of-plane thermal conductivity with low infrared emissivity and mechanical robustness. Yet the near-order-of-magnitude spread in experimental out-of-plane thermal conductivity measurements (0.14-0.8 W/mK) and the systematic overestimation by simulations point to a fundamental gap in our understanding of heat transport in these materials. Here, we argue these differences originate in the overlooked role of heterogeneous surface terminations. Using Non-Equilibrium Molecular Dynamics simulations of Ti3C2Tx, we show that this discrepancy arises from a stereochemically induced vacuum gap between adjacent layers, formed when surface terminations of different sizes coexist. Even minor deviations from homogeneous terminations drastically suppress out-of-plane thermal conductivity, bringing simulated values into quantitative agreement with experiment. We also show that thermal conductivity scales strongly with the atomic density, and that introducing bulky surface terminations, including residual water, reduces the thermal conductivity to 0.3 W/mK, an order of magnitude below homogeneous termination values and below the minimum thermal conductivity limit predicted for disordered solids. Thus, we propose a chemistry-driven route to engineer thermal transport in MXenes.

Figures

Figures reproduced from arXiv: 2607.18963 by the authors.

Figure 1
Figure 1. (a) Schematic of the simulation setup. A series of Ti [PITH_FULL_IMAGE:figures/full_fig_p005_1.png] view at source ↗
Figure 2
Figure 2. (a) Out-of-plane thermal conductivity in Ti [PITH_FULL_IMAGE:figures/full_fig_p008_2.png] view at source ↗
Figure 3
Figure 3. (a) Thermal conductivity values shown in Figure 2a as a function of the number [PITH_FULL_IMAGE:figures/full_fig_p010_3.png] view at source ↗

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Reference graph

Works this paper leans on

49 extracted references

  1. [1]

    Naguib, M.; Kurtoglu, M.; Presser, V.; Lu, J.; Niu, J.; Heon, M.; Hultman, L.; Gogotsi, Y.; Barsoum, M. W. Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3 AlC2.Advanced Materials2011,23, 4248–4253

  2. [2]

    Naguib, M.; Mashtalir, O.; Carle, J.; Presser, V.; Lu, J.; Hultman, L.; Gogotsi, Y.; Barsoum, M. W. Two-Dimensional Transition Metal Carbides.ACS Nano2012,6, 1322–1331

  3. [3]

    N.; Barsoum, M

    Naguib, M.; Mochalin, V. N.; Barsoum, M. W.; Gogotsi, Y. 25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials.Advanced Materials2014,26, 992–1005

  4. [4]

    2D Ti3 C2 Tx MXenes: Visible Black but Infrared White Materials.Advanced Materials2021,33, 2103054

    Li, Y.; Xiong, C.; Huang, H.; Peng, X.; Mei, D.; Li, M.; Liu, G.; Wu, M.; Zhao, T.; Huang, B. 2D Ti3 C2 Tx MXenes: Visible Black but Infrared White Materials.Advanced Materials2021,33, 2103054

  5. [5]

    The Future of MXenes.Chemistry of Materials2023,35, 8767–8770

    Gogotsi, Y. The Future of MXenes.Chemistry of Materials2023,35, 8767–8770

  6. [6]

    M.; Kim, J.; Kim, H.; Khalid, Z.; Jung, S.; Gogotsi, Y.; Koo, C

    Hassan, T.; Park, C.; Naqvi, S. M.; Kim, J.; Kim, H.; Khalid, Z.; Jung, S.; Gogotsi, Y.; Koo, C. M. MXenes for Infrared Thermal Management.ACS Nano2025,19, 40703– 40732

  7. [7]

    Low infrared emitter from Ti3C2T MXene towards highly-efficient electric/solar and passive radiative heating

    Shen, M.; Ni, J.; Cao, Y.; Yang, Y.; Wang, W.; Wang, J. Low infrared emitter from Ti3C2T MXene towards highly-efficient electric/solar and passive radiative heating. Journal of Materials Science & Technology2023,133, 32–40

  8. [8]

    Ultrathin Titanium Carbide (MXene) Films for High-Temperature Thermal Camouflage.Advanced Functional Materials2021,31, 2101381

    Li, L.; Shi, M.; Liu, X.; Jin, X.; Cao, Y.; Yang, Y.; Wang, W.; Wang, J. Ultrathin Titanium Carbide (MXene) Films for High-Temperature Thermal Camouflage.Advanced Functional Materials2021,31, 2101381. 15

Show all 49 references
  1. [9]

    R.; Gogotsi, Y

    Anasori, B.; Lukatskaya, M. R.; Gogotsi, Y. 2D metal carbides and nitrides (MXenes) for energy storage.Nature Review Materials2017,

  2. [10]

    G.; Bachmatiuk, A.; Zhao, L.; Ta, H

    Pang, J.; Mendes, R. G.; Bachmatiuk, A.; Zhao, L.; Ta, H. Q.; Gemming, T.; Liu, H.; Liu, Z.; Rummeli, M. H. Applications of 2D MXenes in energy conversion and storage systems.Chemical Society Reviews2019,48, 72–133

  3. [11]

    B.; Gogotsi, Y

    Han, M.; Zhang, D.; Singh, A.; Hryhorchuk, T.; Eugene Shuck, C.; Zhang, T.; Bi, L.; McBride, B.; Shenoy, V. B.; Gogotsi, Y. Versatility of infrared properties of MXenes. Materials Today2023,64, 31–39

  4. [12]

    J.; Vorobeva, N

    Lipatov, A.; Alhabeb, M.; Lu, H.; Zhao, S.; Loes, M. J.; Vorobeva, N. S.; Dall’Agnese, Y.; Gao, Y.; Gruverman, A.; Gogotsi, Y.; Sinitskii, A. Electrical and Elastic Properties of Individual Single-Layer Nb4 C3 T x MXene Flakes.Advanced Electronic Materials2020, 6, 1901382

  5. [13]

    M.; Hultman, L.; Gogotsi, Y.; Barsoum, M

    Naguib, M.; Halim, J.; Lu, J.; Cook, K. M.; Hultman, L.; Gogotsi, Y.; Barsoum, M. W. New Two-Dimensional Niobium and Vanadium Carbides as Promising Materials for Li- Ion Batteries.Journal of the American Chemical Society2013,135, 15966–15969

  6. [14]

    R.; Cook, K

    Halim, J.; Lukatskaya, M. R.; Cook, K. M.; Lu, J.; Smith, C. R.; N¨ aslund, L.; May, S. J.; Hultman, L.; Gogotsi, Y.; Eklund, P.; Barsoum, M. W. Transparent Conductive Two- Dimensional Titanium Carbide Epitaxial Thin Films.Chemistry of Materials2014,26, 2374–2381

  7. [15]

    M.; Naguib, M.; Eklund, P.; Gogotsi, Y.; Rosen, J.; Barsoum, M

    Halim, J.; Cook, K. M.; Naguib, M.; Eklund, P.; Gogotsi, Y.; Rosen, J.; Barsoum, M. W. X-ray photoelectron spectroscopy of select multi-layered transition metal carbides (MX- enes).Applied Surface Science2016,362, 406–417

  8. [16]

    Interlayer coupling in two-dimensional titanium carbide MXenes.Physical Chemistry Chemical Physics2016, 18, 20256–20260

    Hu, T.; Hu, M.; Li, Z.; Zhang, H.; Zhang, C.; Wang, J.; Wang, X. Interlayer coupling in two-dimensional titanium carbide MXenes.Physical Chemistry Chemical Physics2016, 18, 20256–20260. 16

  9. [17]

    H.; Kaland, H.; Schnell, S

    Hadler-Jacobsen, J.; Fagerli, F. H.; Kaland, H.; Schnell, S. K. Stacking Sequence, Inter- layer Bonding, Termination Group Stability and Li/Na/Mg Diffusion in MXenes.ACS Materials Letters2021,3, 1369–1376

  10. [18]

    Gao, Q.; Sun, W.; Ilani-Kashkouli, P.; Tselev, A.; Kent, P. R. C.; Kabengi, N.; Naguib, M.; Alhabeb, M.; Tsai, W.-Y.; Baddorf, A. P.; Huang, J.; Jesse, S.; Gogotsi, Y.; Balke, N. Tracking ion intercalation into layered Ti3 C2 MXene films across length scales. Energy & Environm...

  11. [19]

    P.; Lim, M.; Kim, K.-S.; Kim, J.-H.; Park, J

    Nguyen, V. P.; Lim, M.; Kim, K.-S.; Kim, J.-H.; Park, J. S.; Yuk, J. M.; Lee, S.- M. Drastically increased electrical and thermal conductivities of Pt-infiltrated MXenes. Journal of Materials Chemistry A2021,9, 10739–10746

  12. [20]

    Wang, M.; Liu, Y.; Zhang, H.; Wu, Y.; Pan, L. Thermal conductivities of Ti3C2Tx MX- enes and their interfacial thermal performance in MXene/epoxy composites – a molec- ular dynamics simulation.International Journal of Heat and Mass Transfer2022,194, 123027

  13. [21]

    Synergistical thermal modulation function of 2D Ti3C2 MXene composite nanosheets via interfacial structure modification.iScience 2022,25, 104825

    Ouyang, Y.; Qiu, L.; Bai, Y.; Yu, W.; Feng, Y. Synergistical thermal modulation function of 2D Ti3C2 MXene composite nanosheets via interfacial structure modification.iScience 2022,25, 104825

    2022

  14. [22]

    Mannitol enhanced thermal conductivity and envi- ronmental stability of highly aligned MXene composite film.Composites Science and Technology2023,241, 110141

    Kong, X.; Song, G.; Chen, Y.; Chen, X.; Li, M.; Li, L.; Wang, Y.; Gong, P.; Zhang, Z.; Zhang, J.; Yang, R.; Xu, K.; Cai, T.; Chang, K.; Pan, Z.; Wang, B.; Wu, X.; Lin, C.-T.; Nishimura, K.; Jiang, N.; Yu, J. Mannitol enhanced thermal conductivity and envi- ronmental stability ...

  15. [23]

    Violation of the Wiedemann–Franz Law and Ultralow Thermal Conductivity of Ti3 C2 T x MXene.ACS Nano2024,18, 32491–32497

    Huang, Y.; Spiece, J.; Parker, T.; Lee, A.; Gogotsi, Y.; Gehring, P. Violation of the Wiedemann–Franz Law and Ultralow Thermal Conductivity of Ti3 C2 T x MXene.ACS Nano2024,18, 32491–32497. 17

  16. [24]

    M.; Hassan, T.; Iqbal, A.; Jung, S.; Jeong, S.; Zaman, S.; Zafar, U.; Hus- sain, N.; Cho, S.; Koo, C

    Naqvi, S. M.; Hassan, T.; Iqbal, A.; Jung, S.; Jeong, S.; Zaman, S.; Zafar, U.; Hus- sain, N.; Cho, S.; Koo, C. M. Surface Functionalization of Ti 3 C2 T x MXenes in Epoxy Nanocomposites: Enhancing Conductivity, EMI Shielding, Thermal Conductivity, and Mechanical Strength.ACS ...

  17. [25]

    Measurement and Analysis of Thermal Conductivity of Ti3C2Tx MXene Films.Materials2018,11, 1701

    Chen, L.; Shi, X.; Yu, N.; Zhang, X.; Du, X.; Lin, J. Measurement and Analysis of Thermal Conductivity of Ti3C2Tx MXene Films.Materials2018,11, 1701

  18. [26]

    Electrically insulating PBO/MXene film with superior thermal conductivity, mechanical properties, thermal stability, and flame retardancy

    Liu, Y.; Zou, W.; Zhao, N.; Xu, J. Electrically insulating PBO/MXene film with superior thermal conductivity, mechanical properties, thermal stability, and flame retardancy. Nature Communications2023,14, 5342

  19. [27]

    J.; Batra, R.; Krishanmurty, S.; Sethupathi, K.; Rao, M

    Kumari, K.; Thiyagarajan, R.; Kale, A. J.; Batra, R.; Krishanmurty, S.; Sethupathi, K.; Rao, M. S. R. Probing phonon anharmonicity of multilayer T i 3 C 2 T x ( T : OH, O, or F) MXene through temperature- and pressure-dependent Raman studies.Physical Review B2025,111, 115411

  20. [28]

    Effect of surface termination on the lattice thermal conductivity of monolayer Ti3C2Tz MXenes

    Gholivand, H.; Fuladi, S.; Hemmat, Z.; Salehi-Khojin, A.; Khalili-Araghi, F. Effect of surface termination on the lattice thermal conductivity of monolayer Ti3C2Tz MXenes. Journal of Applied Physics2019,126, 065101

  21. [29]

    K.; Detrattanawichai, P.; Namunmong, W.; Hirunpiny- opas, W.; Iamprasertkun, P.; Boonchun, A

    Thanasarnsurapong, T.; Jana, S. K.; Detrattanawichai, P.; Namunmong, W.; Hirunpiny- opas, W.; Iamprasertkun, P.; Boonchun, A. Accelerating Lattice Thermal Conductivity Calculations in MXenes: A Machine Learning Force Field Approach.ACS Materials Au 2025,5, 823–830

    2025

  22. [30]

    Thermal transport in Ti3C2 MXene enhanced by hydrogen functionalization-induced symmetry reconstruction.Journal of Applied Physics2026,139, 065103

    Zhang, G.; Cheng, X.; Yang, C.; Shao, C.; Wang, X. Thermal transport in Ti3C2 MXene enhanced by hydrogen functionalization-induced symmetry reconstruction.Journal of Applied Physics2026,139, 065103

  23. [31]

    W.; Gogotsi, Y

    Naguib, M.; Barsoum, M. W.; Gogotsi, Y. Ten Years of Progress in the Synthesis and Development of MXenes.Advanced Materials2021,33, 2103393. 18

  24. [32]

    G.; Watson, S

    Cahill, D. G.; Watson, S. K.; Pohl, R. O. Lower limit to the thermal conductivity of disordered crystals.Physical Review B1992,46, 6131–6140

  25. [33]

    Stochastic Boundary Conditions for Molecular Dynamics Simulations of ST2 Water.Chemical Physics Letters1984,105

    Brunger, A.; Brooks, C.; Karplus, M. Stochastic Boundary Conditions for Molecular Dynamics Simulations of ST2 Water.Chemical Physics Letters1984,105

  26. [34]

    Anisotropic electronic conduction in stacked two-dimensional titanium carbide.Scientific Reports2015,5, 16329

    Hu, T.; Zhang, H.; Wang, J.; Li, Z.; Hu, M.; Tan, J.; Hou, P.; Li, F.; Wang, X. Anisotropic electronic conduction in stacked two-dimensional titanium carbide.Scientific Reports2015,5, 16329

  27. [35]

    M.; Arib, S.; Caputo, L.; Fontes, A

    De Leuze, O.; Fernandes, F. M.; Arib, S.; Caputo, L.; Fontes, A. P.; Nguyen, V.-H.; Pazniak, H.; Nysten, B.; Charlier, J.-C.; Hermans, S.; Hackens, B. Anisotropic charge transport in 2D single crystals of Ti3C2Tx MXenes.Communications Materials2025, 6, 186

  28. [36]

    Hydration of Ti 3 C2 T x MXene: An Interstratification Process with Major Implications on Physical Properties.Chemistry of Materials2019,31, 454–461

    C´ el´ erier, S.; Hurand, S.; Garnero, C.; Morisset, S.; Benchakar, M.; Habrioux, A.; Chartier, P.; Mauchamp, V.; Findling, N.; Lanson, B.; Ferrage, E. Hydration of Ti 3 C2 T x MXene: An Interstratification Process with Major Implications on Physical Properties.Chemistry of Ma...

  29. [37]

    A.; Thompson, M

    Zaman, W.; Matsumoto, R. A.; Thompson, M. W.; Liu, Y.-H.; Bootwala, Y.; Dixit, M. B.; Nemsak, S.; Crumlin, E.; Hatzell, M. C.; Cummings, P. T.; Hatzell, K. B. In situ investigation of water on MXene interfaces.Proceedings of the National Academy of Sciences2021,118, e2108325118

  30. [38]

    Heinz, H.; Lin, T.-J.; Kishore Mishra, R.; Emami, F. S. Thermodynamically Consistent Force Fields for the Assembly of Inorganic, Organic, and Biological Nanostructures: The INTERF ACE Force Field.Langmuir2013,29, 1754–1765

  31. [39]

    Validated Reactive Force Field Quantifies MXene Interfacial Properties, Mechan- 19 ics, and Thermal Transport

    Armstrong, I.; Slocik, J.; Beck, L.; Nepal, D.; Zhu, C.; Varshney, V.; Heinz, H. Validated Reactive Force Field Quantifies MXene Interfacial Properties, Mechan- 19 ics, and Thermal Transport. 2025;https://chemrxiv.org/doi/full/10.26434/ chemrxiv-2025-212s7

    2025

  32. [40]

    P.; Aktulga, H

    Thompson, A. P.; Aktulga, H. M.; Berger, R.; Bolintineanu, D. S.; Brown, W. M.; Crozier, P. S.; in ’t Veld, P. J.; Kohlmeyer, A.; Moore, S. G.; Nguyen, T. D.; Shan, R.; Stevens, M. J.; Tranchida, J.; Trott, C.; Plimpton, S. J. LAMMPS - a flexible simulation tool for particle-b...

    2022

  33. [41]

    W.; Habrioux, A.; C´ el´ erier, S

    Benchakar, M.; Loupias, L.; Garnero, C.; Bilyk, T.; Morais, C.; Canaff, C.; Guignard, N.; Morisset, S.; Pazniak, H.; Hurand, S.; Chartier, P.; Pacaud, J.; Mauchamp, V.; Bar- soum, M. W.; Habrioux, A.; C´ el´ erier, S. One MAX phase, different MXenes: A guide- line to understan...

  34. [42]

    E.; Pinto, D.; Alhabeb, M.; Precetti, E.; Deysher, G.; Ana- sori, B.; Kurra, N.; Gogotsi, Y

    Seredych, M.; Shuck, C. E.; Pinto, D.; Alhabeb, M.; Precetti, E.; Deysher, G.; Ana- sori, B.; Kurra, N.; Gogotsi, Y. High-Temperature Behavior and Surface Chemistry of Carbide MXenes Studied by Thermal Analysis.Chemistry of Materials2019,31, 3324– 3332

  35. [43]

    N.; Dall’Agnese, Y.; Heon, M.; Barsoum, M

    Mashtalir, O.; Naguib, M.; Mochalin, V. N.; Dall’Agnese, Y.; Heon, M.; Barsoum, M. W.; Gogotsi, Y. Intercalation and delamination of layered carbides and carbonitrides.Nature Communications2013,4, 1716

  36. [44]

    M.; Ruffo, R

    Ferrara, C.; Gentile, A.; Marchionna, S.; Quinzeni, I.; Fracchia, M.; Ghigna, P.; Pol- lastri, S.; Ritter, C.; Vanacore, G. M.; Ruffo, R. The Missing Piece: The Structure of the Ti3 C2 T x MXene and Its Behavior as Negative Electrode in Sodium Ion Batteries. Nano Letters2021,2...

  37. [45]

    Atomic-Scale Recognition of 20 Surface Structure and Intercalation Mechanism of Ti 3 C2 X.Journal of the American Chemical Society2015,137, 2715–2721

    Wang, X.; Shen, X.; Gao, Y.; Wang, Z.; Yu, R.; Chen, L. Atomic-Scale Recognition of 20 Surface Structure and Intercalation Mechanism of Ti 3 C2 X.Journal of the American Chemical Society2015,137, 2715–2721

  38. [46]

    Ti3 C2 MXene-Derived Sodium/Potassium Titanate Nanoribbons for High-Performance Sodium/Potassium Ion Batteries with Enhanced Capacities.ACS Nano2017,11, 4792– 4800

    Dong, Y.; Wu, Z.-S.; Zheng, S.; Wang, X.; Qin, J.; Wang, S.; Shi, X.; Bao, X. Ti3 C2 MXene-Derived Sodium/Potassium Titanate Nanoribbons for High-Performance Sodium/Potassium Ion Batteries with Enhanced Capacities.ACS Nano2017,11, 4792– 4800

  39. [47]

    Distributions of phonon lifetimes in Brillouin zones

    Togo, A.; Chaput, L.; Tanaka, I. Distributions of phonon lifetimes in Brillouin zones. Physical Review B2015,91, 094306

  40. [48]

    G.; Nguyen, N.; Johnson, D.; Bodapati, A.; Keblinski, P.; Zschack, P

    Chiritescu, C.; Cahill, D. G.; Nguyen, N.; Johnson, D.; Bodapati, A.; Keblinski, P.; Zschack, P. Ultralow Thermal Conductivity in Disordered, Layered WSe 2 Crystals.Sci- ence2007,315, 351–353

  41. [49]

    E.; Mujid, F.; Rai, A.; Eriksson, F.; Suh, J.; Poddar, P.; Ray, A.; Park, C.; Fransson, E.; Zhong, Y.; Muller, D

    Kim, S. E.; Mujid, F.; Rai, A.; Eriksson, F.; Suh, J.; Poddar, P.; Ray, A.; Park, C.; Fransson, E.; Zhong, Y.; Muller, D. A.; Erhart, P.; Cahill, D. G.; Park, J. Extremely anisotropic van der Waals thermal conductors.Nature2021,597, 660–665. 21

Pith tools

Reviewed August 1, 2026 · model on record in the stance chip above.