Different defect morphologies in polyethylene crystal induced by surface physicochemical properties |
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| Institution: | 1. State Key Laboratory of Organic-Inorganic Composites, Beijing University of Chemical Technology, Beijing 100029, China;2. Research Institute for Soft Matter and Biomimetics, College of Physical Science and Technology, Xiamen University, Xiamen 361005, China;3. State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China;4. College of Materials Science and Engineering, Beijing University of Chemical Technology, Beijing 100029, China;1. Research Institute for Biomimetics and Soft Matter, Fujian Provincial Key Laboratory for Soft Functional Materials Research, Jiujiang Research Institute, College of Physical Science and Technology, Xiamen University, Xiamen 361005, China;2. State Key Laboratory of Physical Chemistry of Solid Surfaces, Collaborative Innovation Center of Chemistry for Energy Materials, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China;1. Collaborative Innovation Center of Chemistry for Energy Materials, College of Chemistry and Chemical Engineering, Pen-Tung Sah Institute of Micro-Nano Science and Technology, State Key Laboratory of Physical Chemistry of Solid Surface, College of Physical Science and Technology, Research Institute for Biomimetics and Soft Matter, Fujian Provincial Key Laboratory for Soft Functional Materials Research, Xiamen University, Xiamen 361005, China;2. Key Laboratory for Biomechanics and Mechanobiology of the Ministry of Education, School of Biological Science and Medical Engineering, Beihang University, Beijing 100191, China;3. Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, Beijing 100190, China;4. College of Physical Science and Technology, Research Institute for Biomimetics and Soft Matter, Fujian Provincial Key Laboratory for Soft Functional Materials Research, Xiamen University, Xiamen 361005, China;1. State Key Laboratory of Urban Water Resource and Environment, School of Environment, Harbin Institute of Technology, Harbin 150090, China;2. School of Chemistry and Chemical Engineering, Harbin Institute of Technology, Harbin 150090, China;3. Department of Environmental Engineering, Harbin University of Commerce, Harbin 150076, China;4. School of Ecology and Environment, Zhengzhou University, Zhengzhou 450000, China |
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| Abstract: | The physicochemical properties of surfaces have a great effect on the micro-morphologies of the crystal structures which are in contact with them.Understanding the interaction mechanism between the internal driving forces of the crystal and external inducing forces of the surfaces is the prerequisite of controlling and obtaining the desirable morphologies.In this work,the dynamic density functional theory was applied to construct the free energy functional expression of polyethylene(PE) lattice,and the micro-dynamic evolution processes of PE lattice morphology near the surfaces with different properties were observed to reveal the interaction mechanism at atomic scale.The results showed that the physical and chemical properties of the external surfaces synergistically affect the morphologies in both the defect shapes and the distribution of the defect regions.In the absence of the contact surfaces,driven by the oriented interactions among different CH2 groups,PE lattices gradually grow and form a defect-free structure.Conversely,the presence of contact surfaces leads to lattice defects in the interfacial regions,and PE lattice shows different self-healing abilities around different surfaces. |
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| Keywords: | Physicochemical properties External surfaces Defect morphologies Polyethylene crystal Dynamic density functional theory Atomic scale |
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