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- 저자 : Seyed Majid Hashemianzadeh (검색결과 2 건)
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The effective stiffness of an embedded graphene in a polymeric matrix
Seyed Mostafa Rahimian-Koloor,Hadi Moshrefzadeh-Sani,Seyed Majid Hashemianzadeh,Mahmood Mehrdad Shokrieh 한국물리학회 2018 Current Applied Physics Vol.18 No.5
Modeling the real sizes of an embedded graphene and the surrounding polymer of a representative volume element in a molecular dynamics simulation is a tedious task. The less computational limitations made the continuum-based method a good candidate for modeling of nanocomposites. However, having a good knowledge of mechanical properties of the embedded graphene in a polymeric matrix is a challenge for employing a continuum-based method. Since the applied stress on the graphene/epoxy nanocomposites has not been directly transferred to the embedded graphene, it brings the following question to mind. Is the stiffness of the embedded graphene different from that of the isolated one? To answer to this question, a model was developed by combining the molecular dynamic simulation and the finite element method to calculate the stiffness of an embedded graphene in a polymeric matrix. The results show that the longitudinal stiffness of the embedded graphene is different from that of the isolated graphene and is a function of its length. The use of this relationship in the micromechanical method leads to consider the nanosize effect in macroscale. The results were compared with some available experimental data to validate the model.
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Samaneh Bagheri Novir,Seyed Majid Hashemianzadeh 한국물리학회 2014 Current Applied Physics Vol.14 No.10
In this work, the geometry, electronic properties and absorption spectra of low band gap organic dyes based on 2-styryl-5-phenylazo-pyrrole, C1, C2 and S dyes were theoretically investigated via DFT and TDDFT in the gas phase and in solution. Theoretical calculations have been also carried out on the adsorption of these dyes on the TiO2 anatase (101) surface that show bidentate bridging is preferred adsorption mode in these dyes. Highest charge populated in the acceptor group, longest lifetime of the first excited state, highest electronic coupling constant (jVRPj) of the S dye and the most negative shift of the conduction band of TiO2 due to the adsorption of the S dye on TiO2 (DECB) show that these parameters are favorable to increase Voc. The calculated results of these dyes demonstrate that theoretical calculations are useful not only in the description of these properties, but also in the design of new sensitizers.
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