A Coarse-Grained Molecular Dynamics Model for Analysis of Mesoscale Carbon Nanothread Structures.

Jiajia Cheng, Junshan Si, Nan Wu, Jun Liu, Su Ju, Yonglyu He, Jianwei Zhang, Ke Duan

Abstract read

In one paragraph

Article in Polymers, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.

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4 · The record

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5 · Who and what money

Authors and funding

8 authors.

Jiajia ChengCollege of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073, China.

Junshan SiCollege of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073, China.

Nan WuCollege of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073, China.

Jun LiuCollege of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073, China.

Su JuCollege of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073, China.

Yonglyu HeCollege of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073, China.

Jianwei ZhangCollege of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073, China.

Ke DuanCollege of Aerospace Science and Engineering, National University of Defense Technology, Changsha 410073, China.ORCID 0000-0001-5125-4914

Funding

Department of Science and Technology of Hunan Province 2024JJ6461Department of Science and Technology of Hunan Province 2026JJ40050National Natural Science Foundation of China 52303116National Natural Science Foundation of China 52403125

6 · The paper itself

Abstract

Diamond nanothreads (DNTs) represent a promising class of one-dimensional carbon nanomaterials for next-generation structural applications. However, exploring their mesoscale collective properties remains computationally prohibitive via all-atomistic molecular dynamics (MD) simulations. Here, we present a physically consistent coarse-grained model tailored for both zigzag (DNT-I) and tubular (DNT-II) nanothreads. By establishing an energy equivalence framework between all-atomistic MD simulations and molecular mechanics, the bonded potentials (stretching and bending) and non-bonded Lennard-Jones parameters were derived. Moreover, a degree of coarse-graining

Indexed as

coarse-grained modeldiamond nanothreadsmechanical behaviormolecular dynamics simulations

Identifiers

PMID42737123

DOI10.3390/polym18172114

PMCPMC13567971

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