DEM-bond model: A computational framework for designing mechanically enhanced polymer nanosphere-based ordered nanostructures
Polymer nanosphere-based devices demonstrate exceptional optoelectronic properties due to the surface and size effect. However, the lack of predictive computational models for nanosphere interactions during fabrication, coupled with inherently weak mechanical strength (<2 MPa) in self-assembled s...
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Elsevier
2025-05-01
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| Series: | Materials & Design |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S0264127525004186 |
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| author | Dan Chen Zhiren Chen Tengfang Zhang Zhihong Zhu Qingwei Zhou Fang Luo Fan Wu Yunming Wang Chucai Guo |
| author_facet | Dan Chen Zhiren Chen Tengfang Zhang Zhihong Zhu Qingwei Zhou Fang Luo Fan Wu Yunming Wang Chucai Guo |
| author_sort | Dan Chen |
| collection | DOAJ |
| description | Polymer nanosphere-based devices demonstrate exceptional optoelectronic properties due to the surface and size effect. However, the lack of predictive computational models for nanosphere interactions during fabrication, coupled with inherently weak mechanical strength (<2 MPa) in self-assembled systems, severely limits their industrial applications. To address these challenges, we develop a Discrete Element Method with integrated bond mechanics and hysteretic spring contact models (DEM-Bond) that enables precise computational design of ordered nanostructures. This multi-scale framework uniquely captures critical nanosphere behaviors including bond formation dynamics, plastic deformation, and fracture mechanics during thermoforming processes. Our simulations reveal how interfacial bonding parameters govern macroscopic mechanical performance, demonstrating enhancement in hardness through optimized crosslinking strategies. The model shows remarkable consistency (<5 % deviation) with nanoindentation tests in predicting load–displacement behavior and stress distribution patterns. By establishing quantitative correlations between processing parameters (temperature, pressure, types of crosslinking agents and concentration) and mechanical outputs (stiffness and hardness), the DEM-Bond framework provides a powerful computational platform for rational design of nanostructured polymer devices. This approach demonstrates significant potential for extension to other nanosphere systems including polystyrene and biopolymers, opening new avenues for developing mechanically robust functional nanomaterials. |
| format | Article |
| id | doaj-art-5661d775f82c4e8593bbb8835965ac33 |
| institution | DOAJ |
| issn | 0264-1275 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Materials & Design |
| spelling | doaj-art-5661d775f82c4e8593bbb8835965ac332025-08-20T03:22:04ZengElsevierMaterials & Design0264-12752025-05-0125311399810.1016/j.matdes.2025.113998DEM-bond model: A computational framework for designing mechanically enhanced polymer nanosphere-based ordered nanostructuresDan Chen0Zhiren Chen1Tengfang Zhang2Zhihong Zhu3Qingwei Zhou4Fang Luo5Fan Wu6Yunming Wang7Chucai Guo8College of Advanced Interdisciplinary Studies & Hunan Provincial Key Laboratory of Novel NanoOptoelec-tronic Information Materials and Devices, National University of Defense Technology, Changsha, Hunan 410073, China; Nanhu Laser Laboratory, National University of Defense Technology, Changsha, Hunan 410073, China; Corresponding author.China Telecom Cloud Computing Co., Ltd., Hunan Branch, Changsha, Hunan 410000, ChinaShenzhen TenFong Technology Co., Ltd, Shenzhen, Guangdong 518055, ChinaCollege of Advanced Interdisciplinary Studies & Hunan Provincial Key Laboratory of Novel NanoOptoelec-tronic Information Materials and Devices, National University of Defense Technology, Changsha, Hunan 410073, China; Nanhu Laser Laboratory, National University of Defense Technology, Changsha, Hunan 410073, ChinaCollege of Advanced Interdisciplinary Studies & Hunan Provincial Key Laboratory of Novel NanoOptoelec-tronic Information Materials and Devices, National University of Defense Technology, Changsha, Hunan 410073, China; Nanhu Laser Laboratory, National University of Defense Technology, Changsha, Hunan 410073, ChinaCollege of Advanced Interdisciplinary Studies & Hunan Provincial Key Laboratory of Novel NanoOptoelec-tronic Information Materials and Devices, National University of Defense Technology, Changsha, Hunan 410073, China; Nanhu Laser Laboratory, National University of Defense Technology, Changsha, Hunan 410073, ChinaCollege of Advanced Interdisciplinary Studies & Hunan Provincial Key Laboratory of Novel NanoOptoelec-tronic Information Materials and Devices, National University of Defense Technology, Changsha, Hunan 410073, China; Nanhu Laser Laboratory, National University of Defense Technology, Changsha, Hunan 410073, ChinaState Key Laboratory of Materials Processing and Die & Mould Technology, School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, ChinaCollege of Advanced Interdisciplinary Studies & Hunan Provincial Key Laboratory of Novel NanoOptoelec-tronic Information Materials and Devices, National University of Defense Technology, Changsha, Hunan 410073, China; Nanhu Laser Laboratory, National University of Defense Technology, Changsha, Hunan 410073, ChinaPolymer nanosphere-based devices demonstrate exceptional optoelectronic properties due to the surface and size effect. However, the lack of predictive computational models for nanosphere interactions during fabrication, coupled with inherently weak mechanical strength (<2 MPa) in self-assembled systems, severely limits their industrial applications. To address these challenges, we develop a Discrete Element Method with integrated bond mechanics and hysteretic spring contact models (DEM-Bond) that enables precise computational design of ordered nanostructures. This multi-scale framework uniquely captures critical nanosphere behaviors including bond formation dynamics, plastic deformation, and fracture mechanics during thermoforming processes. Our simulations reveal how interfacial bonding parameters govern macroscopic mechanical performance, demonstrating enhancement in hardness through optimized crosslinking strategies. The model shows remarkable consistency (<5 % deviation) with nanoindentation tests in predicting load–displacement behavior and stress distribution patterns. By establishing quantitative correlations between processing parameters (temperature, pressure, types of crosslinking agents and concentration) and mechanical outputs (stiffness and hardness), the DEM-Bond framework provides a powerful computational platform for rational design of nanostructured polymer devices. This approach demonstrates significant potential for extension to other nanosphere systems including polystyrene and biopolymers, opening new avenues for developing mechanically robust functional nanomaterials.http://www.sciencedirect.com/science/article/pii/S0264127525004186NanospheresOrdered nanostructureDEMBond modelMicroscopic behaviors |
| spellingShingle | Dan Chen Zhiren Chen Tengfang Zhang Zhihong Zhu Qingwei Zhou Fang Luo Fan Wu Yunming Wang Chucai Guo DEM-bond model: A computational framework for designing mechanically enhanced polymer nanosphere-based ordered nanostructures Materials & Design Nanospheres Ordered nanostructure DEM Bond model Microscopic behaviors |
| title | DEM-bond model: A computational framework for designing mechanically enhanced polymer nanosphere-based ordered nanostructures |
| title_full | DEM-bond model: A computational framework for designing mechanically enhanced polymer nanosphere-based ordered nanostructures |
| title_fullStr | DEM-bond model: A computational framework for designing mechanically enhanced polymer nanosphere-based ordered nanostructures |
| title_full_unstemmed | DEM-bond model: A computational framework for designing mechanically enhanced polymer nanosphere-based ordered nanostructures |
| title_short | DEM-bond model: A computational framework for designing mechanically enhanced polymer nanosphere-based ordered nanostructures |
| title_sort | dem bond model a computational framework for designing mechanically enhanced polymer nanosphere based ordered nanostructures |
| topic | Nanospheres Ordered nanostructure DEM Bond model Microscopic behaviors |
| url | http://www.sciencedirect.com/science/article/pii/S0264127525004186 |
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