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Molecular Dynamics Study of the Interface of Crystalline Polymer
Crystalline cellulose is one of the nature’s most abundant structural materials and possesses outstanding mechanical properties including a tensile modulus comparable to Kevlar. When two cellulose crystals form direct contact to each other, there is an interface with interesting stick-slip behavior
This project focuses on the promising natural material crystalline cellulose (CC), where the understanding of the interfacial behavior of two crystals is of great importance for many applications. The relative orientation of crystals plays an important role on the mechanical properties of the interface, as it determines the relative position of hydroxyl groups, which may form hydrogen bonds. The hydrophilic surface of crystalline cellulose also interacts strongly with moisture, which will modify the mechanical response of the interface upon shearing.
In this study, molecular dynamics will be used to investigate the influence of interfacial moisture and relative orientation of crystals on mechanical properties of the contact. Different amounts of moisture will be placed at the interface, and different orientation will be simulated. Through a systematic study, we hope to achieve quantitative understanding of interfacial behaviour.
This project focuses on the promising natural material crystalline cellulose (CC), where the understanding of the interfacial behavior of two crystals is of great importance for many applications. The relative orientation of crystals plays an important role on the mechanical properties of the interface, as it determines the relative position of hydroxyl groups, which may form hydrogen bonds. The hydrophilic surface of crystalline cellulose also interacts strongly with moisture, which will modify the mechanical response of the interface upon shearing.
In this study, molecular dynamics will be used to investigate the influence of interfacial moisture and relative orientation of crystals on mechanical properties of the contact. Different amounts of moisture will be placed at the interface, and different orientation will be simulated. Through a systematic study, we hope to achieve quantitative understanding of interfacial behaviour.
1. Construct a CC-CC interface with different orientations and moisture content.
2. Carry out shearing and decohesion MD simulations
3. Analyse the bonding stress-strain relation, bond stiffness and strength, bond energy.
1. Construct a CC-CC interface with different orientations and moisture content.
2. Carry out shearing and decohesion MD simulations
3. Analyse the bonding stress-strain relation, bond stiffness and strength, bond energy.
Please contact Mr. Chi Zhang (chi.zhang@empa.ch) or Prof. Jan Carmeliet (cajan@ethz.ch) for further information.
Candidates with strong skills are much welcome to join. Multiple PhD position openings are also available. http://www.carmeliet.ethz.ch/open-positions.html
Please contact Mr. Chi Zhang (chi.zhang@empa.ch) or Prof. Jan Carmeliet (cajan@ethz.ch) for further information.
Candidates with strong skills are much welcome to join. Multiple PhD position openings are also available. http://www.carmeliet.ethz.ch/open-positions.html