TY - THES A1 - Zhao, Jun-Hua T1 - Multiscale modeling of nanodevices based on carbon nanotubes and polymers T1 - Multiskalige Modellierung von auf Kohlenstoffnanoröhren und Polymeren basierenden Nanobauteilen N2 - This thesis concerns the physical and mechanical interactions on carbon nanotubes and polymers by multiscale modeling. CNTs have attracted considerable interests in view of their unique mechanical, electronic, thermal, optical and structural properties, which enable them to have many potential applications. Carbon nanotube exists in several structure forms, from individual single-walled carbon nanotubes (SWCNTs) and multi-walled carbon nanotubes (MWCNTs) to carbon nanotube bundles and networks. The mechanical properties of SWCNTs and MWCNTs have been extensively studied by continuum modeling and molecular dynamics (MD) simulations in the past decade since the properties could be important in the CNT-based devices. CNT bundles and networks feature outstanding mechanical performance and hierarchical structures and network topologies, which have been taken as a potential saving-energy material. In the synthesis of nanocomposites, the formation of the CNT bundles and networks is a challenge to remain in understanding how to measure and predict the properties of such large systems. Therefore, a mesoscale method such as a coarse-grained (CG) method should be developed to study the nanomechanical characterization of CNT bundles and networks formation. In this thesis, the main contributions can be written as follows: (1) Explicit solutions for the cohesive energy between carbon nanotubes, graphene and substrates are obtained through continuum modeling of the van der Waals interaction between them. (2) The CG potentials of SWCNTs are established by a molecular mechanics model. (3) The binding energy between two parallel and crossing SWCNTs and MWCNTs is obtained by continuum modeling of the van der Waals interaction between them. Crystalline and amorphous polymers are increasingly used in modern industry as tructural materials due to its important mechanical and physical properties. For crystalline polyethylene (PE), despite its importance and the studies of available MD simulations and continuum models, the link between molecular and continuum descriptions of its mechanical properties is still not well established. For amorphous polymers, the chain length and temperature effect on their elastic and elastic-plastic properties has been reported based on the united-atom (UA) and CG MD imulations in our previous work. However, the effect of the CL and temperature on the failure behavior is not understood well yet. Especially, the failure behavior under shear has been scarcely reported in previous work. Therefore, understanding the molecular origins of macroscopic fracture behavior such as fracture energy is a fundamental scientific challenge. In this thesis, the main contributions can be written as follows: (1) An analytical molecular mechanics model is developed to obtain the size-dependent elastic properties of crystalline PE. (2) We show that the two molecular mechanics models, the stick-spiral and the beam models, predict considerably different mechanical properties of materials based on energy equivalence. The difference between the two models is independent of the materials. (3) The tensile and shear failure behavior dependence on chain length and temperature in amorphous polymers are scrutinized using molecular dynamics simulations. Finally, the influence of polymer wrapped two neighbouring SWNTs’ dispersion on their load transfer is investigated by molecular dynamics (MD) simulations, in which the SWNTs' position, the polymer chain length and the temperature on the interaction force is systematically studied. T3 - ISM-Bericht // Institut für Strukturmechanik, Bauhaus-Universität Weimar - 2014,1 KW - Mehrskalenmodell KW - Kohlenstoff Nanoröhre KW - Polymere KW - Multiscale modeling KW - Carbon nanotubes KW - Polymers Y1 - 2014 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20140130-21078 ER - TY - THES A1 - Göbel, Luise T1 - Experimental and semi-analytical multiscale approaches for the characterization of the elastic and viscoelastic behavior of polymer-modified cement-based materials T1 - Experimentelle und semi-analytische Multiskalenmethoden für die Charakterisierung des elastischen und viskoelastischen Verhaltens polymermodifizierter zementgebundener Materialien N2 - Polymer-modified cement concrete (PCC) is a heterogeneous building material with a hierarchically organized microstructure. Therefore, continuum micromechanics-based multiscale models represent a promising method to estimate the mechanical properties. By means of a bottom-up approach, homogenized properties at the macroscopic scale are derived considering microstructural characteristics. The extension of existing multiscale models for the application to PCC is the main objective of this work. For that, cross-scale experimental studies are required. Both macroscopic and microscopic mechanical tests are performed to characterize the elastic and viscoelastic properties of different PCC. The comparison between experiment and model prediction illustrates the success of the modeling approach. N2 - Polymermodifizierter Beton (PCC) ist ein heterogener Baustoff mit einer hierarchisch organisierten Mikrostruktur. Deshalb sind Multiskalenmodelle, die auf Prinzipien der Kontinuumsmikromechanik beruhen, sehr gut für die Abschätzung mechanischer Eigenschaften geeignet. Mit Hilfe eines Bottom-Up-Ansatzes werden unter Berücksichtigung mikrostruktureller Charakteristika homogenisierte Eigenschaften auf der makroskopischen Materialebene erhalten. Die Erweiterung bestehender Multiskalenmodelle für die Anwendung auf PCC ist das Hauptziel dieser Arbeit. Dafür werden skalenübergreifende Experimente herangezogen. Sowohl makroskopische als auch mikroskopische mechanische Tests werden durchgeführt, um das elastische und viskoelastische Verhalten verschiedener PCC zu charakterisieren. Ein Vergleich zwischen experimentellen Ergebnissen und der entsprechenden Modellvorhersage verdeutlicht den Erfolg des Modellierungsansatzes. T3 - Schriftenreihe des DFG Graduiertenkollegs 1462 Modellqualitäten // Graduiertenkolleg Modellqualitäten - 19 KW - Elastizitätsmodul KW - Zementstein KW - Kunststoffadditiv KW - Modellierung KW - Mehrphasensystem KW - Multiskalenmodellierung KW - Multiscale modeling KW - Mikrostruktur KW - Polymermodifizierung KW - Kriechen KW - Elastizitätsmodul KW - Microstructure KW - Polymer modification KW - Creep KW - Young's modulus Y1 - 2018 U6 - http://nbn-resolving.de/urn/resolver.pl?urn:nbn:de:gbv:wim2-20181211-38279 SN - 978-3-95773-269-9 PB - Bauhaus-Universitätsverlag CY - Weimar ER -