Journal Articles
- Yuwei Zhang, Nadire Nayir, Yun Kyung Shin, Qian Mao, Ga-Un Jeong, Chen Chen, Joan M Redwing and Adrianus C van Duin, 2024, "ReaxFF Study of Surface Chemical Reactions between a-Al2O3 Substrates and H2O/H2 Gas-Phase Molecules", The Journal of Physical Chemistry C, 128, (44), pp. 18767-18781
- Jiadeng Zhu, Zan Gao, Qian Mao, Yawei Gao, Ya Li, Xin Zhang, Qiang Gao, Mengjin Jiang, Sungho Lee and Adrianus C van Duin, 2024, "Advances in Developing Cost-Effective Carbon Fibers by Coupling Multiscale Modeling and Experiments: A Critical Review", Progress in Materials Science, 146, pp. 101329
- Nabankur Dasgupta, Qian Mao and Adrianus C van Duin, 2024, "Computationally guided synthesis of carbon coated mesoporous silica materials", Carbon, 221, pp. 118891
- Jiadeng Zhu, Chaoyi Yan, Guoqing Li, Hui Cheng, Ya Li, Tianyi Liu, Qian Mao, Hyunjin Cho, Qiang Gao, Chunxia Gao, Mengjin Jiang, Xia Dong and Xiangwu Zhang, 2023, "Recent Developments of Electrospun Nanofibers for Electrochemical Energy Storage and Conversion", Energy Storage Materials, 65, pp. 103111
- Falk Niefind, Qian Mao, Nadire Nayir, Malgorzata Kowalik, Jung-Joon Ahn, Andrew J. Winchester, Chengye Dong, Rinu A. Maniyara, Joshua A Robinson, Adrianus C van Duin and Sujitra Pookpanratana, 2023, "Watching (De) Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects", Small, 20, (11), pp. 2306554
- Liwen Zhang, Malgorzata Kowalik, Qian Mao, Behzad Damirchi, Yongyi Zhang, Philip D. Bradford, Qingwen Li, Adrianus C van Duin and Yuntian T. Zhu, 2023, "Joint Theoretical and Experimental Study of Stress Graphitization in Aligned Carbon Nanotube/Carbon Matrix Composites", ACS Applied Materials & Interfaces, 15, (27), pp. 32656–32666
- Nadire Nayir, Qian Mao, Tao Wang, Malgorzata Kowalik, Yuwei Zhang, Mengyi Wang, Swarit Dwivedi, Ga-Un Jeong, Yun Kyung Shin and Adrianus C van Duin, 2023, "Modeling and simulations for 2D materials: a ReaxFF perspective", IOP 2D Materials, 10, pp. 032002
- Qian Mao, Yuwei Zhang, Malgorzata Kowalik, Nadire Nayir, Michael Chandross and Adrianus C van Duin, 2022, "Oxidation and Hydrogenation of Monolayer MoS2 with Compositing Agent under Environmental Exposure: The ReaxFF Mo/Ti/Au/O/S/H Force Field Development and Applications", Frontiers in Nanotechnology, 4, pp. 1034795
- Qian Mao, Siavash Rajabpour, Mahdi Khajeh Talkhoncheh, Jiadeng Zhu, Malgorzata Kowalik and Adrianus C van Duin, 2022, "Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations", Nanoscale, 14, pp. 6357-6372
- Siavash Rajabpour, Qian Mao, Nadire Nayir, Joshua A Robinson and Adrianus C van Duin, 2021, "Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in Metal–Organic Chemical Vapor Deposition Synthesis", The Journal of Physical Chemistry C, 125, (19), pp. 10747–10758
- Siavash Rajabpour, Qian Mao, Zan Gao, Mahdi Khajeh Talkhoncheh, Jiadeng Zhu, Yosyp Schwab, Malgorzata Kowalik, Xiaodong Li and Adrianus C van Duin, 2020, "Low-temperature carbonization of polyacrylonitrile/graphene carbon fibers: A combined ReaxFF molecular dynamics and experimental study", Carbon, 174, pp. 345-356
- Song Yuan, Xiaoguang Guo, Penghui Li, Qian Mao, Menggang Lu, Zhuji Jin, Renke Kang and Dongming Guo, 2020, "Insights into the surface oxidation modification mechanism of nano-diamond: An atomistic understanding from ReaxFF simulations", Applied Surface Science, 540, pp. 148321
- Song Yuan, Xiaoguang Guo, Qian Mao, Jiang Guo, Adrianus C van Duin, Zhuji Jin, Renke Kang and Dongming Guo, 2020, "Effects of pressure and velocity on the interface friction behavior of diamond utilizing ReaxFF simulations", International Journal of Mechanical Sciences, 191, pp. 106096
- Qian Mao, Siavash Rajabpour, Malgorzata Kowalik and Adrianus C van Duin, 2019, "Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations", Carbon, 159, pp. 25-36
- Qian Mao, Lei Yang, Xiumei Geng, Bedanga Sapkota, Huijuan Zhao and Hongli Zhu, 2017, "Interface strain induced hydrophobic facet suppression in cellulose nanocomposite embedded with highly oxidized monolayer graphene oxide", Advanced Materials Interfaces, 4, (23), pp. 1700995
- Marcus C Perovich, Luis E Paniagua-Guerra, Qian Mao, Seong H Kim, Adrianus C van Duin and Bladimir Ramos-Alvarado, , "Molecular adsorbate effects on graphite-silica superlubricity: A ReaxFF investigation", Friction, 13, pp. 9441055
Conference Proceedings
- Qian Mao and Peigang Deng, 2014, "Study of micro-channel shape and material property on cooling performance of high power LED chips", The proceedings of The 9th IEEE International Conference on Nano/Micro Engineered and Molecular Systems (NEMS), IEEE, pp. 498-501
Other
- Falk Niefind, Qian Mao, Nadire Nayir, Malgorzata Kowalik, Jung-Joon Ahn, Andrew J. Winchester, Chengye Dong, Rinu A. Maniyara, Joshua A Robinson, Adrianus C van Duin and Sujitra Pookpanratana, 2024, "Watching (De) Intercalation of 2D Metals in Epitaxial Graphene: Insight into the Role of Defects", Small, 20, (11), pp. 2470092
- Qian Mao, 2018, "A molecular dynamics study of the cellulose-graphene oxide nanocomposites: the interface effects", All Dissertations
