Pith Number

pith:UWKJSG3T

pith:2026:UWKJSG3TFCDDV3OAQYYWW75T2P

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A ReaxFF-based thermomechanical analysis of N-carbophenes: phase-change, thermal expansion, and high temperature synthesis pathway

Adri C. T. van Duin, Chad E. Junkermeier, Heather Osterstock, Kat Lavarez, M. Verano, Pal Casinto, Ricardo Paupitz, R. Martin Adra, Valeria Aparicio Diaz

N-carbophenes stay stable above 1000 K, with phase-change temperatures falling as phenylene chain length grows due to antiaromaticity.

arxiv:2602.18712 v2 · 2026-02-21 · cond-mat.mtrl-sci

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Claims

C1strongest claim

We demonstrate that N-carbophenes remain stable up to temperatures above 1000 K. The phase-change onset temperatures decrease as the N-phenylene chain length increases in pristine N-carbophenes, attributed to increasing antiaromaticity in the central phenylene segments.

C2weakest assumption

The ReaxFF reactive force field accurately reproduces the bonding energetics, phase transitions, and thermal expansion of both pristine and functionalized N-carbophenes across the full temperature range studied.

C3one line summary

ReaxFF simulations find N-carbophenes stable above 1000 K, exhibit negative area thermal expansion that functionalization can flip, and allow a heat-driven transition from graphenylene to gamma-graphyne.

References

53 extracted · 53 resolved · 0 Pith anchors

[1] A. P. Côté, A. I. Benin, N. W. Ockwig, M. O’Keeffe, A. J. Matzger, O. M. Yaghi, Porous, crystalline, covalent organic frameworks, Science 310 (5751) (2005) 1166–1170.arXiv:http://science.sciencemag.or 2005 · doi:10.1126/science.1120411

[2] C. Wang, Z. Zhang, Y . Zhu, C. Yang, J. Wu, W. Hu, 2d covalent organic frameworks: From synthetic strategies to advanced optical-electrical-magnetic functionalities, Advanced Materials 34 (17) (2022) 2022 · doi:10.1002/adma.202102290

[3] T. Zhang, G. Zhang, L. Chen, 2d conjugated covalent organic frameworks: Defined synthesis and tailor-made functions, Accounts of Chemical Research 55 (6) (2022) 795–808, pMID: 35025209.arXiv:https://d 2022 · doi:10.1021/acs.accounts.1c00693

[4] X. Ni, H. Li, F. Liu, J.-L. Brédas, Engineering of flat bands and dirac bands in two-dimensional covalent organic frameworks (cofs): relationships among molecular orbital symmetry, lattice symmetry, a 2022 · doi:10.1039/d1mh00935d

[5] S. Fu, J. Zhang, X. Li, E. Jin, L. Gao, R. Dong, Z. Wang, X. Feng, H. I. Wang, M. Bonn, Fundamentals of charge transport in two-dimensional framework materials, Nature Reviews Materials (2025) 1–22doi 2025 · doi:10.1038/s41578-025-00840-z

Receipt and verification

First computed	2026-05-17T23:39:16.038074Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

a594991b7328863aedc086316b7fb3d3fd4fe58e370dfc44c5396f4e8f2fddc4

Aliases

arxiv: 2602.18712 · arxiv_version: 2602.18712v2 · doi: 10.48550/arxiv.2602.18712 · pith_short_12: UWKJSG3TFCDD · pith_short_16: UWKJSG3TFCDDV3OA · pith_short_8: UWKJSG3T

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/UWKJSG3TFCDDV3OAQYYWW75T2P \
  | jq -c '.canonical_record' \
  | python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: a594991b7328863aedc086316b7fb3d3fd4fe58e370dfc44c5396f4e8f2fddc4

Canonical record JSON

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    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "cond-mat.mtrl-sci",
    "submitted_at": "2026-02-21T04:17:32Z",
    "title_canon_sha256": "f25743ed8dfb2f98da888fd675bd59ef0a7ca3b4609f900a212d6d788fa08d56"
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