Jibao Lu received his bachelor's degree in Physics in 2007, and Ph.D in condensed matter physics in 2012, from Shandong University of China. He was then a postdoctoral fellow at the University of Utah working with Professor Valeria Molinero. In 2017, he joined the faculty of Shenzhen Institute of Advanced Technology (SIAT),Chinese Academy of Sciences (CAS), where he is currently a Professor. In 2021 and 2022, he was awarded the Member of Youth Innovation Promotion Association of CAS and the Top Young Talents of Guangdong Special Support Plan, respectively. 

Jibao Lu's group is dedicated to exploring the relationship between structure and physicochemical properties in polymers and polymer-based composites. We utilize statistical mechanics, multiscale simulations, and machine learning to investigate these interactions, with the goal of advancing the inverse design of innovative materials. Another key focus of our work lies in the development of coarse-grained force fields, which play a crucial role in enhancing the efficiency and accuracy of the simulations.

PhD in Condensed Matter Physics, Shandong University, 2012

BS in Physics, Shandong University, 2007 

2023.01-Present: Professor, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, China

2020.12-2023.05: Executive Director of the Center for Computational Materials for Electronic Packaging, Shenzhen Institute of advanced electronic materials, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, China

2017.08-2021.12: Associate Professor, Shenzhen Institute of Advanced Technology, Chinese Academy of Sciences, Shenzhen, China

2012.08-2017.07: Postdoctoral Fellow, Department of Chemistry, The University of Utah, Salt Lake City, USA

   

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2025:

59) Role of Curing Kinetics in Tuning the Evolution of Density, Fluidity, and Microscopic Characteristics of Epoxy Resin

Zuo Li, Xiaodong Cai, Lihan Duan, Jibao Lu,* Rong Sun

ACS Applied Polymer Materials 7(4), 2576–2583 (2025)

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2024:

58) Impact of structural characteristics on thermal conductivity of foam structures revealed with machine learning

Chen Long, Shu Liu, Rong Sun, Jibao Lu*

Computational Materials Science 237, 112898 (2024)

57) Order-disorder transition during shear thickening in bidisperse dense suspensions

Xueqiong Fu, Yanwei Liu, Jibao Lu,* Rong Sun

Journal of Colloid and Interface Science 662, 1044 (2024)

56) Effect of threading on static and dynamic properties of polymer chains in entangled linear-ring blend systems with different stiffness

Wei Wang, Jibao Lu,* Rong Sun

Polymer 290, 126513 (2024)

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2023:

55) Data-Driven Framework toward Accurate Prediction of Interfacial Thermal Resistance in Particulate-Filled Composites

Xiaoxin Lu, Jiabin Huang, Nan Cheng, Zhuang Cheng, Linlin Ren, Jianbin Xu, Rong Sun, and Jibao Lu*

ACS Appl. Mater. Interfaces 15(36), 43169 (2023)

54) Efficient numerical and ANN models for optimization of filler gradation of particulate-filled composites

Xueqiong Fu, Yuhan Mao, Ning Wang, Gang Li, Rong Sun, Jibao Lu*

Powder Technology 426(1), 118669 (2023)

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2022:

53) Notch sensitivity of polymer-based thermal interface materials

Linfeng Cai, Dongyi He, Xu Peng, Jianfeng Fan, Shengchang Ding, Xiangliang Zeng, Rong Sun, Linlin Ren, Cheng Zhong,* Jibao Lu,* and Xiaoliang Zeng*

Journal of Applied Physics 132, 245111 (2022)

52) Effect of Water Content and Side Chain on the Hydroxide Transport in Quaternary Ammonium Functionalized Covalent Organic Frameworks as Anion Exchange Membranes

Wei Wang, Jibao Lu,* Rong Sun

Applied Surface Science 154363 (2022)

51) Exponential Water Uptake in Ionomer Membranes Results from Polymer Plasticization

Adam Barnett, John Karnes, Jibao Lu, Dale Major, James Oakdale, Kyle Grew, Joshua McClure, Valeria Molinero*

Macromolecules (2022)

50) Role of water environment in chemical degradation of a covalent organic framework tethered with quaternary ammonium for anion exchange membranes

Siyao Qiu, Wei Wang, Jibao Lu,* Rong Sun

RSC Advances 12, 19240 (2022)

49) Effect of hydrogen bonds on the thermal transport in a precisely branched polyethylene with ordered and amorphous structures

Xiaoneng Ran, Yunxia Wang, Jibao Lu,* Rong Sun,* Jian-Bin Xu,* Nannan Yang, Hao Yin, Ching-Ping Wong

Computational Materials Science 205, 111191 (2022)

48) Study of the Interfacial Adhesion Properties of a Novel Self-healable Siloxane Polymer Material via Molecular Dynamics Simulation

Lingjun Wu, Wei Wang, Jibao Lu,* Rong Sun,*Ching-Ping Wong

Applied Surface Science 583, 152471 (2022)

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2021:

47) Width and Clustering of Ion-Conducting Channels in Fuel Cell Membranes Are Insensitive to the Length of Ion Tethers

Adam Barnett, Jibao Lu, Valeria Molinero*

The Journal of Physical Chemistry C 125(50), 27693 (2021)

46) Mechanism of Facilitation of Ion Mobility in Low-Water-Content Fuel Cell Membranes

Adam Barnett, Jibao Lu, Valeria Molinero*

The Journal of Physical Chemistry C 125(50), 27703 (2021)

45) Soft and Self‐Adhesive Thermal Interface Materials Based on Vertically Aligned, Covalently Bonded Graphene Nanowalls for Efficient Microelectronic Cooling

Qingwei Yan, Fakhr E Alam, Jingyao Gao, Wen Dai, Xue Tan, Le Lv, Junjie Wang, Huan Zhang, Ding Chen,* Kazuhito Nishimura, Liping Wang, Jinhong Yu, Jibao Lu, Rong Sun, Rong Xiang, Shigeo Maruyama, Hang Zhang, Sudong Wu,* Nan Jiang, Cheng-Te Lin*

Advanced Functional Materials 2104062 (2021)

44) A comprehensive study of pyrazine-contained and low-temperature curable polyimide

Changqing Li,# Yunxia Wang,# Yuyang Yin, Yingying Li, Jinhui Li, Deliang Sun, Jibao Lu,* Guoping Zhang,* Rong Sun

Polymer 228, 123963 (2021)

43) Numerical homogenization of thermal conductivity of particle-filled thermal interface material by fast Fourier transform method

Xiaoxin Lu, Xueqiong Fu, Jibao Lu,* Rong Sun,* Ching-Ping Wong

Nanotechnology 32(26), 265708 (2021)

42) Ultrahigh-Aspect-Ratio Boron Nitride Nanosheets Leading to Superhigh In-Plane Thermal Conductivity of Foldable Heat Spreader

Qingwei Yan, Wen Dai, Jingyao Gao, Xue Tan, Le Lv, Junfeng Ying, Xiaoxin Lu, Jibao Lu,* Yagang Yao, Qiuping Wei, Rong Sun, Jinhong Yu, Nan Jiang, Ding Chen,* Ching-Ping Wong, Rong Xiang, Shigeo Maruyama, Cheng-Te Lin* 

ACS nano 15(4), 6489-6498 (2021)

41) A Molecular Dynamics Simulation Study: Inkjet Printing of Graphene Inks on Polyimide Substrates

Lingjun Wu, Wei Wang, Haitao Zhao, Libo Gao,* Jibao Lu,* Rong Sun* 

Frontiers in Materials 8, 504 (2021)

40) Sequential Analysis of Drop Impact and Thermal Cycling of Electronic Packaging Structures

Yongchao Liu, Xu Long*, Haozhe Wang, Jibao Lu,* Rong Sun, Ching-Ping Wong 

2021 22nd International Conference on Electronic Packaging Technology (ICEPT) (2021)

39) Numerical Simulation Analysis of Flexible Printed Circuits Under Bending Conditions

Yongchao Liu#, Haozhe Wang#, Xianqin Hu, Chao Peng, Xu Long, Jibao Lu,* Rong Sun, Ching-Ping Wong 

2021 22nd International Conference on Electronic Packaging Technology (ICEPT) (2021)

38) Orthogonal Experiment for Analyzing the Impact of Thermal Stress on the Reliability of an EMC Package

Yulong Li#, Yi Zheng#, Haozhe Wang, Jibao Lu,* Rong Sun*, Wenhui Zhu*, Ching-Ping Wong 

2021 22nd International Conference on Electronic Packaging Technology (ICEPT) (2021)

37) Numerical analysis of the microscopic factors influencing the thermal conductivity of Al₂O₃/ AIN polymer composites

Nan Cheng#, Xiaoxin Lu#, Jiabin Huang, Jibao Lu,* Shen Xu,* Sun Rong,* Jianbin Xu, Ching-Ping Wong 

2021 22nd International Conference on Electronic Packaging Technology (ICEPT) (2021)

36) Comparison between two numerical methods for the computation of thermal conductivities of particulate composites: FEM and GeoDict

Xiaoxin Lu, Jiabin Huang, Jianbin Xu, Jibao Lu,* Sun Rong,* Ching-Ping Wong 

2021 22nd International Conference on Electronic Packaging Technology (ICEPT) (2021)

35) Numerical analysis on the effect of microstructures on the thermal and mechanical properties of carbon fiber / Al2O3 thermal pad

Shu Liu#, Xiaoxin Lu#, Jiabin Huang, Jibao Lu,* Shen Xu,* Sun Rong,* Jianbin Xu, Ching-Ping Wong 

2021 22nd International Conference on Electronic Packaging Technology (ICEPT) (2021)

34) Comparative Analysis of Temperature-induced Micro-scale Deformation of Package by Experiment and Finite Element Analysis

Cheng Zhong, Chenglong Li, Tao Peng, Yunxia Wang, Gang Li, Pengli Zhu, Jibao Lu,* Rong Sun,* China-Ping Wong 

2021 22nd International Conference on Electronic Packaging Technology (ICEPT) (2021)

33) The Effect of Thermal-Induced Warpage and Degeneration of Thermal Interface Materials on the Thermal Performance of a Flip-Chip Package

Ruoyu Jiang#, Cheng Zhong#, Haozhe Wang, Chenglong Li, Yi Zheng, Linlin Ren, Jibao Lu,* Rong Sun, Ching-Ping Wong 

2021 22nd International Conference on Electronic Packaging Technology (ICEPT) (2021)

32) Viscoelastic Characterization and Simulation of Thermal Interface Materials

Cheng Zhong, Chenglong Li, Yunxia Wang, Jibao Lu,* Linlin Ren*, Rong Sun*, Ching-Ping Wong 

2021 22nd International Conference on Electronic Packaging Technology (ICEPT) (2021)

31) Characterization and Verification of Viscoelastic Constitutive Parameters of Underfill Material

Cheng Zhong#, Chenglong Li#, Lu Lu, Yunxia Wang, Gang Li, Pengli Zhu, Jibao Lu,* Rong Sun,* Ching-Ping Wong 

2021 22nd International Conference on Electronic Packaging Technology (ICEPT) (2021)

30) Reliability Analysis of Thermal Interface Materials (TIMs) in large size FCBGA package

Yi Zheng, Cheng Zhong, Haozhe Wang, Jibao Lu,* Rong Sun, Ching-Ping Wong

2021 22nd International Conference on Electronic Packaging Technology (ICEPT) (2021)

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2019:

29) Effect of Polymer Architecture on the Nanophase Segregation, Ionic Conductivity, and Electro-Osmotic Drag of Anion Exchange Membranes

Jibao Lu,# Adam Barnett,# Valeria Molinero* 

J. Phys. Chem. C 123(14), 8717-8726 (2019)

28) A Paper-Like Inorganic Thermal Interface Material Composed of Hierarchically Structured Graphene/Silicon Carbide Nanorods

Wen Dai,# Le Lv,# Jibao Lu,* Hao Hou, Qingwei Yan, Fakhr E. Alam, Yifan Li, Xiaoliang Zeng, Jinhong Yu, Qiuping Wei, Xiangfan Xu, Jianbo Wu, Nan Jiang,* Shiyu Du, Rong Sun, Jianbin Xu, Chingping Wong, and Cheng-Te Lin* 

ACS Nano 13(2), 1547-1554 (2019)

27) Suppressing Photoinduced Charge Recombination via the Lorentz Force in a Photocatalytic System

Wenqiang Gao,# Jibao Lu(co-first author),# Shan Zhang, Xiaofei Zhang, Zhongxuan Wang, Wei Qin, Jianjun Wang, Weijia Zhou,* Hong Liu,* Yuanhua Sang* 

Adv. Sci. 1901244 (2019)

26) Facile and efficient welding of silver nanowires based on UVA‐induced nanoscale photothermal process for roll‐to‐roll manufacturing of high‐performance transparent conducting films

Xianwen Liang,# Jibao Lu (co-first author),# Tao Zhao, Xuecheng Yu, Qingshan Jiang, Yougen Hu, Pengli Zhu,* Rong Sun, Ching-Ping Wong

Adv. Mater. Interf. 6(3) 1801635, (2019)

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2018:

25) Multiscale Modeling of Structure, Transport and Reactivity in Alkaline Fuel Cell Membranes: Combined Coarse-Grained, Atomistic and Reactive Molecular Dynamics Simulations

Dengpan Dong, Weiwei Zhang, Adam Barnett, Jibao Lu, Adri van Duin, Valeria Molinero, Dmitry Bedrov,* 

Polymers 10(11), 1289 (2018)

24) Effect of chemical functionalization on the thermal conductivity of 2D hexagonal boron nitride

Nannan Yang, Xiaoliang Zeng, Jibao Lu,* Rong Sun,* Ching-Ping Wong

Appl. Phys. Lett. 113, 171904 (2018)

23) Improving thermal conductivity of polymer composites by reducing interfacial thermal resistance between boron nitride nanotubes

Chenjie Fu, Qiang Li, Jibao Lu, Srikanth Mateti, Qiran Cai, Xiaoliang Zeng,* Guoping Du,* Rong Sun,* Ying Chen, Jianbin Xu, Ching-Ping Wong, 

Compos. Sci. Technol. 165, 322-330 (2018)

22) Enhanced thermal conductivity for Ag-deposited alumina sphere/epoxy resin composites through manipulating interfacial thermal resistance

Linlin Ren, Qiang Li, Jibao Lu, Xiaoliang Zeng,* Rong Sun,* Jianbo Wu, Jianbin Xu, Ching-Ping Wong

Compos. Part A Appl. Sci. Manuf. 107, 561-569 (2018)

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2017:

21) Parameterization of a coarse-grained model with short-ranged interactions for modeling fuel cell membranes with controlled water uptake

Jibao Lu, Chance Miller, Valeria Molinero* 

Phys. Chem. Chem. Phys. 19, 17698 (2017)

20) High-Resolution Coarse-Grained Model of Hydrated Anion-Exchange Membranes that Accounts for Hydrophobic and Ionic Interactions through Short-Ranged Potentials

Jibao Lu, Liam C. Jacobson, Yamila A. Perez Sirkin, Valeria Molinero,* 

J. Chem. Theory Comput. 13, 245 (2017)

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2016:

19) Relationship between the line of density anomaly and the lines of melting, crystallization, cavitation, and liquid spinodal in coarse-grained water models

Jibao Lu, Valeria Molinero,* Charusita Chakravarty

J. Chem. Phys. 144, 234507 (2016)

18) Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

Gerardo Andrés Cisneros, Kjartan Thor Wikfeldt, Lars Ojamäe, Jibao Lu, Yao Xu, Hedieh Torabifard, Albert P. Bartók, Gábor Csányi, Valeria Molinero, Francesco Paesani* 

Chem. Rev. 116, 7501 (2016)

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2014:

17) Coarse-Graining of TIP4P/2005, TIP4P-Ew, SPC/E, and TIP3P to Monatomic Anisotropic Water Models Using Relative Entropy Minimization

Jibao Lu, Yuqing Qiu, Riccardo Baron, Valeria Molinero*

J. Chem. Theory Comput. 10, 4104 (2014)

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2013:

16) N- and Mo-doping Bi₂WO₆ in photocatalytic water splitting

Kangrong Lai, Yingtao Zhu, Jibao Lu, Ying Dai,* Baibiao Huang

Comput. Mater. Sci. 67, 88 (2013)

15) Synergistic effects of codopants on photocatalytic O₂ evolution in BiVO₄

Kangrong Lai, Yingtao Zhu, Jibao Lu, Ying Dai,* Baibiao Huang

Solid State Sci. 24, 79 (2013)

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2012:

14) Chemical and optical properties of carbon-doped TiO₂: A density-functional study

Jibao Lu, Ying Dai,* Meng Guo, Lin Yu, Kangrong Lai, Baibiao Huang

Appl. Phys. Lett. 100, 102114 (2012)

13) Structure and electronic properties and phase stabilities of the Cd_{1− x}Zn_xS solid solution in the range of 0≤ x≤ 1

Jibao Lu, Ying Dai,* Meng Guo, Wei Wei, Yandong Ma, Shenghao Han, Baibiao Huang, 

ChemPhysChem 13, 147 (2012)

12) Effect of electronegativity and charge balance on the visible-light-responsive photocatalytic activity of nonmetal doped anatase TiO₂

Jibao Lu, Hao Jin, Ying Dai,* Kesong Yang, Baibiao Huang

Int. J. Photoenergy 2012, 928503 (2012)

11) The Synthetic Effects of Iron with Sulfur and Fluorine on Photoabsorption and Photocatalytic Performance in Codoped TiO₂

Xiaohua Li, Jibao Lu, Ying Dai,* Meng Guo, Baibiao Huang

Int. J. Photoenergy 2012, 203529 (2012)

10) Topological phase transition and unexpected mass acquisition of Dirac Fermion in TlBi(S_1-xSe_x)₂

Chengwang Niu, Ying Dai, Yingtao Zhu, Jibao Lu, Yandong Ma, and Baibiao Huang

Appl. Phys. Lett. 101, 182101 (2012)

9) Tuning of the Surface-Exposing and Photocatalytic Activity for AgX (X = Cl and Br): A Theoretical Study

Xiangchao Ma, Ying Dai,* Jibao Lu, Meng Guo, Baibiao Huang

J. Phys. Chem. C 116 (36), 19372 (2012)

8) Hydrogenated titania: synergy of surface modification and morphology improvement for enhanced photocatalytic activity

Zhaoke Zheng, Baibiao Huang,* Jibao Lu, Zeyan Wang, Xiaoyan Qin, Xiaoyang Zhang, Ying Dai and Myung-Hwan Whangbo

Chem. Comm. 48, 5733 (2012)

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2011:

7) Effective increasing of optical absorption and energy conversion efficiency of anatase TiO₂ nanocrystals by hydrogenation

Jibao Lu, Ying Dai,* Hao Jin, Baibiao Huang

Phys. Chem. Chem. Phys. 13, 18063 (2011)

6) Density Functional Characterization of Pure and Alkaline Earth Metal-Doped Bi₁₂GeO₂₀, Bi₁₂SiO₂₀, and Bi₁₂TiO₂₀ Photocatalysts

Jibao Lu, Ying Dai,* Yingtao Zhu, Baibiao Huang

ChemCatChem 3, 378 (2011)

5) First-principles study of the electronic and magnetic properties of oxygen-deficient rutile TiO₂ (110) surface

Jibao Lu, Kesong Yang, Hao Jin, Ying Dai,* Baibiao Huang

J. Solid State Chem. 184, 1148 (2011)

4) Hierarchical TiO₂ Microspheres: Synergetic Effect of {001} and {101} Facets for Enhanced Photocatalytic Activity

Zhaoke Zheng, Baibiao Huang,* Jibao Lu, Xiaoyan Qin, Xiaoyang Zhang, Ying Dai

Chem. Eur. J. 17, 15032 (2011)

3) Composition Dependence of the Photocatalytic Activities of BiOCl_1−xBr_x Solid Solutions under Visible Light

Yuanyuan Liu, Won-Joon Son, Jibao Lu, Baibiao Huang,* Ying Dai, Myung-Hwan Whangbo

Chem. Eur. J. 17, 9342 (2011)

2) Electronic and magnetic properties of perfect, vacancy-doped, and nonmetal adsorbed MoSe₂, MoTe₂ and WS₂ monolayers

Yandong Ma, Ying Dai,* Meng Guo, Chengwang Niu, Jibao Lu, Baibiao Huang

Phys. Chem. Chem. Phys. 13, 15546 (2011)

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2010:

1) Synergistic effect of crystal and electronic structures on the visible-light-driven photocatalytic performances of Bi₂O₃ polymorphs

Hefeng Cheng, Baibiao Huang,* Jibao Lu, Zeyan Wang, Bing Xu, Xiaoyan Qin, Xiaoyang Zhang, Ying Dai

Phys. Chem. Chem. Phys. 12, 15468 (2010)

• Guangdong Special Support Program for Youth Top Talents, 2022

• Member of Youth Innovation Promotion Association of Chinese Academy of Sciences, 2021

• "Pilot Talents" in Nanshan District of Shenzhen, 2018

• Shenzhen Overseas High-level Talents "Peacock Program", 2017