Thermal transport properties of defective graphene/graphyne van der Waals heterostructures elucidated via molecular dynamics and machine learning

Jian Li and Jin Zhang

Nanoscale, 2024, 16, 17992
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An annealing approach to form a nanotube from graphdiyne ribbon: a theoretical prediction

Bo Song, Kun Cai, Jiao Shi and Qing-Hua Qin

Phys. Chem. Chem. Phys., 2024, 26, 28992
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Effects of guest molecular occupancy and electric field on thermal conductivity of CO2 hydrates

Yuan Li, Kaibin Xiong, Yongxiao Qu, Xiaoyu Shi, Zhisen Zhang and Jianyang Wu

The Journal of Chemical Physics, 2025, 163
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Wrinkle-induced reversible modulation of thermal transport in multi-walled carbon nanotubes: A non-equilibrium molecular dynamics study

Biao Wang, Cun Zhang, Kunpeng Yuan and Xiaoliang Zhang

International Journal of Thermal Sciences, 2026, 221, 110484
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Tunable morphology of graphyne/graphene nanoscrolls via self-scrolling of nanoribbons on a CNT: A theoretical prediction

Bo Song, Kun Cai, Liang Bian, Zhu-Hua Yan and Qing-Hua Qin

Physica E: Low-dimensional Systems and Nanostructures, 2025, 173, 116324
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PYSED: A tool for extracting kinetic-energy-weighted phonon dispersion and lifetime from molecular dynamics simulations

Ting Liang, Wenwu Jiang, Ke Xu, Hekai Bu, Zheyong Fan, Wengen Ouyang and Jianbin Xu

Journal of Applied Physics, 2025, 138
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Anisotropic Mechanical Properties and Fracture Toughness of Y-Graphene: Role of Crack Geometry and Thermal Environment

Yanmin Li

Braz J Phys, 2026, 56
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Anisotropic Heat Conduction of Silicon Nanocube through Strain Gradient Engineering

Jun Lyu, Shuo Qiao and Lin Yang

Nano Lett., 2025, 25, 2988
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Phonon bottleneck in methane clathrate hydrate from machine learning molecular dynamics

Kaibin Xiong, Yuan Li, Ziyan Lin, Gaoyang Luo and Jianyang Wu

Chemical Engineering Science, 2026, 321, 122955
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Phonon-Mediated Heat Transport in CO2 Hydrate

Kaibin Xiong, Yuan Li, Ziyan Lin, Gaoyang Luo and Jianyang Wu

J. Phys. Chem. A, 2026, 130, 319
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Host-guest vibrational couplings govern divergent pressure-dependent heat transport in clathrate hydrates

Hao Xing, Yingqi Huang, Meixue Liu, Xiao Wu, Chengyang Yuan, Lei Yang and Yongchen Song

Chemical Physics Letters, 2026, 883, 142511
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Effect of surface oxidation on the interfacial and mechanical properties in graphite/epoxy composites composite bipolar plates

Dongmei Yao, Junsheng Zheng, Liming Jin, Xiaomin Meng, Zize Zhan, Runlin Fan, Cong Feng and Pingwen Ming

Chinese Chemical Letters, 2024, 35, 109382
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Improving Interfacial Adhesion of Graphite/Epoxy Composites by Surface Functionalization

Dongmei Yao, Cong Feng, Liming Jin, Junsheng Zheng, Runlin Fan and Pingwen Ming

ACS Appl. Mater. Interfaces, 2023, 15, 39008
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A significant enhancement in thermal conductivity of plastic crystals under compressive strain by deep potential molecular dynamics

Yangjun Qin, Zhicheng Zong, Junwei Che, Tianhao Li, Haisheng Fang and Nuo Yang

Applied Physics Letters, 2025, 126
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Vibrational analysis of graphyne-based nanoplates using a hybrid nonlocal strain gradient-atomistic simulation model

Abbas Moradi, Afshin Ghanbarzadeh, Mohammad Shishesaz and Hamid M. Sedighi

Mechanics of Advanced Materials and Structures, 2025, 32, 34
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Bi-directional configuration evolution of homo/heterogeneous graphyne nanoribbons encircling a rotating CNT

Pengjie Hu, Bo Song, Kun Cai and Qing-Hua Qin

Nanotechnology, 2026, 37, 045705
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Revealing the in-plane thermal transport disparities between single-walled circular and collapsed carbon nanotubes

Huasong Qin, Miduo Yu, Xinrui Jing and Wenwu Jiang

Journal of Applied Physics, 2025, 137
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Mechanism on lattice thermal conductivity of carbon-vacancy and porous medium entropy ceramics

Xianteng Zhou, Yuanji Xu, Yue Chen and Fuyang Tian

Scripta Materialia, 2025, 259, 116568
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Recent advances of ultrasound-based nano-delivery systems in prostate cancer imaging and treatment

Jingjing Zhang, Huiru Wu, Xiaohong Xie, Lifei Yang and Daner Lu

Results in Chemistry, 2025, 18, 102690
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Exploring the Vibrational Behavior of Two-Dimensional Graphyne Allotropes for Millimeter-Wave Sensing and Autonomous Devices

Nilüfer Ertekin and Wen Lei

IEEE Trans. Nanotechnology, 2026, 25, 74
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Structural and thermal analyses in semiconducting and metallic zigzag single-walled carbon nanotubes using molecular dynamics simulations

Ama tul Zahra, Aamir Shahzad, Alina Manzoor, Jamoliddin Razzokov, Qurat ul Ain Asif, Kun Luo, Guogang Ren and Anshu Sharma

PLoS ONE, 2024, 19, e0296916
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Applications of molecular dynamics in nanomaterial design and characterization - A review

Md. Aminul Islam, S M Maksudur Rahman, Juhi Jannat Mim, Safiullah Khan, Fardin Khan, Md. Ahadul Islam Patwary and Nayem Hossain

Chemical Engineering Journal Advances, 2025, 22, 100731
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Thermal transport in disordered wurtzite ScAlN alloys using machine learning interatomic potentials

Haoyu Dong, Zhiqiang Li, Baole Sun, Yanguang Zhou, Linhua Liu and Jia-Yue Yang

Materials Today Communications, 2024, 39, 109213
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From two-dimensional tetrahexagonal graphyne to one-dimensional nanotube: A combined density functional theory and molecular dynamics investigation

S. Ajori, M.D. Esrafili and A. Kazemzadeh

Diamond and Related Materials, 2026, 165, 113642
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