Publications

Publications using pySED are grouped by year. This page is synced from publications/readme.md. To update it, edit publications/readme.md and push the change to GitHub; ReadTheDocs will refresh the page during the next build.

Preprints (2)

• Xin Wu, Ting Liang, Weitao Wang, Jiangjiang Ma, Zheyong Fan, Jianbin Xu, Sebastian Volz, Masahiro Nomura, Data-driven flipping engineering for high thermal anisotropy

• Penghua Ying, Ting Liang, Yun Chen, Yan Chen, Shiyun Xiong, Zheyong Fan, Jianbin Xu, Yilun Liu, Structurally Triggered Breakdown of the Phonon Gas Model in Crystalline Metal-Organic Frameworks

2026 (19)

• Duohao Zhang, Xinlu Cheng, Hong Zhang, Unraveling Thermal Transport Mechanisms in Monolayer CrSi₂N₄ Using Machine-Learned Potentials, Physical Chemistry Chemical Physics, Accepted Manuscript (2026)

• Yilin Fang, Weiyi Li, Guiyun Hang, Jintao Wang, Xiyao Yun, Wan xiao Guo, Tao Wang, and Wenli Yu, New Insights into Thermal Transport in ε-CL-20 Revealed by Machine-Learned Potentials and Mode-Projection Analysis, The Journal of Physical Chemistry A, (2026).

• Jincheng Yue, Rongkun Chen, Xinkai Sun, Yinong Liu, Xiaolong Li, and Shiqian Hu, Phonon overdamping defines the ultimate limit of lattice thermal conductivity, Physical Review B, 113, L161401, (2026).

• Xinran Zhang, Yinglong Hu, Jian Luo, Ke Li, Shuo Wang, Meiyi Jiang, Chen Li, and Hao Ma, The Importance of Interchain Configuration on Thermal Conductivity in Crystalline Conjugated Polymers, Materials Today Physics, 63, 102091 (2026).

• Dian Huang, Jun Lyu, Zhe Wu, Guihua Tang, Lin Yang, Thermal conductivity modulation under strain gradients in III-V semiconductors, Applied Surface Science, 735, 166672 (2026)

• Ziyang Wang, Bingqi Linghui, Donghao Li, Jie Zhu, Dawei Tang, Systematic investigation of interfacial heat transport at Metal/GaN interfaces: Experimental and simulation validation, International Journal of Heat and Mass Transfer, 261, 128564 (2026)

• Wei Zhang, Tinghong Gao, Yutao Liu, Guofa Shen, Bei Wang, Zhongzhong Zhu, Jin Huang, Shipeng Zhang, Shuang Li, Thermal Conductivity Modulation in Carbon Nanotubes via Silicon Nanowire Encapsulation Investigated Using Neuroevolution Potential, Advanced Theory and Simulations, 9, e01834 (2026)

• Jiale Niu, Zhenqiang Ye, Junyang Deng, Mingdong Zhang, Guangming Chen, Black Phosphorus@MXene Heterojunction-Engineered Carbon Nanotube Thermoelectric Films with Synergistic Energy Filtering and Phonon Scattering Effects, Small, 22, e12596 (2026)

• Yuan Li, Kaibin Xiong, Yongxiao Qu, Gaoyang Luo, Jianyang Wu, Zhisen Zhang, Phonon-structure interplay in organic hydroquinone CO₂ clathrate via molecular dynamics simulation, Chemical Engineering Science, 324, 123384 (2026)

• Kaibin Xiong, Yuan Li, Ziyan Lin, Gaoyang Luo, Jianyang Wu, Phonon bottleneck in methane clathrate hydrate from machine learning molecular dynamics, Chemical Engineering Science, 321, 122955 (2026)

• Ting Liang, Ke Xu, Penghua Ying, Wenwu Jiang, Meng Han, Xin Wu, Wengen Ouyang, Yimin Yao, Xiaoliang Zeng, Zhenqiang Ye, Zheyong Fan, Jianbin Xu, Probing the ideal limit of interfacial thermal conductance in two-dimensional van der Waals heterostructures, npj Computational Materials, 12, 11, (2026).

• Xianteng Zhou, Chaokun Guo, Zhen Yang, Yuanji Xu, Hongquan Song, De-Ye Lin, Fuyang Tian, Vacancy-induced mechanism on deformation and thermal conductivity in medium-entropy carbides with typical grain boundaries, Materials Today Physics, 61, 102025, (2026).

• Xinyuan Ma, Peng-Hu Du, Chenxin Zhang, Qing Zhang, Qian Wang, Ultralow and Twist-Tolerant Thermal Conductivity in Two-Dimensional Pentagonal Covalent Organic Frameworks, ACS Nano, 20, 349, (2026).

• Zhicheng Zong, Yangjun Qin, Jiahong Zhan, Haisheng Fang, Nuo Yang, Machine learning potential for predicting thermal conductivity of θ-phase and amorphous tantalum nitride, International Journal of Heat and Mass Transfer, 257, 128155 (2026)

• Yahao Wang, Yingguang Liu, Haochen Liu, Cheng Zhang, Ning Wu, Study on the phonon transport in double-walled nanotubes with superlattice structures, International Communications in Heat and Mass Transfer, 171, 110143 (2026)

• Biao Wang, Cun Zhang, Kunpeng Yuan, Xiaoliang Zhang, Wrinkle-induced reversible modulation of thermal transport in multi-walled carbon nanotubes: A non-equilibrium molecular dynamics study, International Journal of Thermal Sciences, 221, 110484 (2026)

• Wenwu Jiang, Hekai Bu, Kun Zhang, Bozhao Wu, Wengen Ouyang, Chirality-dependent strain modulation of thermal conductivity in double-walled molybdenum disulfide nanotubes, International Communications in Heat and Mass Transfer, 170, 109935 (2026)

• DaiJi Tang, YuTao Liu, Han Song, Cheng Deng, Mengyuan Liu, TingHong Gao, Yongchao Liang, Qingquan Xiao, Yunjun Ruan, Neuroevolution Potential-Driven Accurate and Efficient Discovery of Graphene/GaN Heterojunctions: From Ballistic-Diffusive Transition to Thermal Conductivity Enhancement, Physica E: Low-dimensional Systems and Nanostructures, 175, 116363 (2026)

• Kaibin Xiong, Yuan Li, Ziyan Lin, Gaoyang Luo, Jianyang Wu, Phonon-Mediated Heat Transport in CO₂ Hydrate, The Journal of Physical Chemistry A, 130, 319 (2026)

2025 (10)

• Kaibin Xiong, Yuan Li, Ziyan Lin, Gaoyang Luo, Jianyang Wu, Machine learning potential insights into mechanical response and heat transfer in CO₂ hydrate, Advances in Geo-Energy Research, 18, 38 (2025)

• Youtong Su, Shihan Yan, Kai Ren, Wenwu Jiang, Huasong Qin, Optical phonon-driven modulation of interlayer thermal transport in stacked diamane, Applied Physics Letters, 127, 143101 (2025)

• Lei Zhang, Fei Tian, Ke Chen, Zhongbo Yan, Kun Cao, Uniaxial stress tuning of interfacial thermal conductance in cubic BAs/4H-SiC heterostructures, Physical Review Materials, 9, 094604 (2025)

• Yuan Li, Kaibin Xiong, Yongxiao Qu, Xiaoyu Shi, Zhisen Zhang, Jianyang Wu, Effects of guest molecular occupancy and electric field on thermal conductivity of CO₂ hydrates, Journal of Chemical Physics, 163, 084504 (2025)

• Wenwu Jiang, Ting Liang, Jianbin Xu, Wengen Ouyang, Strain-Engineered Anisotropic Thermal Transport in Layered MoS₂ Structures, ACS Applied Materials & Interfaces, 17, 34833 (2025)

• Yichen Hou, Ruo-Yu Dong, Comparative analyses of thermal transport in cellulose at crystalline, paracrystalline and amorphous states, Carbohydrate Polymers, 367, 124063, (2025)

• Ke Li, Hao Ma, Decoding the thermal conductivity of ionic covalent organic frameworks: Optical phonons as key determinants revealed by neuroevolution potential, Materials Today Physics, 54, 101724 (2025)

• Wenwu Jiang, Ting Liang, Hekai Bu, Jianbin Xu, Wengen Ouyang, Moiré-Driven Interfacial Thermal Transport in Twisted Transition Metal Dichalcogenides, ACS Nano, 19, 16287 (2025).

• Xianteng Zhou, Yuanji Xu, Yue Chen, Fuyang Tian, Mechanism on lattice thermal conductivity of carbon-vacancy and porous medium entropy ceramics, Scripta Materialia, 259, 116568 (2025).

• Huasong Qin, Miduo Yu, Xinrui Jing, Wenwu Jiang, Revealing the in-plane thermal transport disparities between single-walled circular and collapsed carbon nanotubes, Journal of Applied Physics, 137, 144304 (2025).

2024 (2)

• Jianhui Zeng, Ting Liang, Jingjing Zhang, Daoqing Liu, Shiang Li, Xinhui Lu, Meng Han, Yimin Yao, Jianbin Xu, Rong Sun, Liejun Li, Correlating Young’s Modulus with High Thermal Conductivity in Organic Conjugated Small Molecules, Small, 20, 2309338 (2024).

• Jian Li, Jin Zhang, Thermal transport properties of defective graphene/graphyne van der Waals heterostructures elucidated via molecular dynamics and machine learning, Nanoscale, 16, 17992 (2024).

2023 (2)

• Penghua Ying, Ting Liang, Ke Xu, Jin Zhang, Jianbin Xu, Zheng Zhong, Zheyong Fan, Sub-Micrometer Phonon Mean Free Paths in Metal-Organic Frameworks Revealed by Machine Learning Molecular Dynamics Simulations, ACS Applied Materials & Interfaces, 15, 36412 (2023).

• Jian Li, Penghua Ying, Ting Liang, Yao Du, Jianli Zhou, Jin Zhang, Mechanical and thermal properties of graphyne-coated carbon nanotubes: a molecular dynamics simulation on one-dimensional all-carbon van der Waals heterostructures, Physical Chemistry Chemical Physics, 25, 8651 (2023).