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Study of the Effectiveness of the RVEs for Random Short Fiber Reinforced Elastomer Composites
Lili Chen,Boqin Gu,Jianfeng Zhou,Jiahui Tao 한국섬유공학회 2019 Fibers and polymers Vol.20 No.7
The effectiveness of the representative volume elements (RVEs) established by a modified random sequentialadsorption method for random short fiber reinforced elastomer composites (SFECs) was studied. The RVE is considered tobe effective when the RVE’s fiber orientation is isotropic. And the effectiveness of the RVEs was verified by evaluating themechanical properties in different loading directions based on the finite element method. The results show that the fibernumber N=4000 can be regarded as a steady threshold for the isotropy of the fiber orientation in RVEs with various fiberaspect ratios and dilute volume fraction.
DFT study of the oxidation of Hg0 by O2 on an Mn-doped buckled g-C3N4 catalyst
Liu Shuai,Xu Mengxia,Chen Yipei,Mu Xueliang,Yu Jiahui,Yang Gang,Luo Xiang,Jiang Peng,Wu Tao 한국물리학회 2022 Current Applied Physics Vol.40 No.-
Due to the water-insoluble nature of Hg0, its oxidization to Hg2+, which is water-soluble, is a viable approach for its effective removal at coal-fired plants using existing flue gas desulfurization (FGD) unit. In this study, the adsorption and oxidation of elemental mercury on an Mn-doped g-C3N4 material were investigated. The spinpolarized density functional theory method was adapted to optimize the geometry structures and then to determine the corresponding electronic structures, while the CI-NEB method was adopted to search for the stable intermediates during the reaction(s). The analysis of energy and project density of states shows that the Mn-g- C3N4 exhibits an excellent affinity to Hg atoms. It is found that it is feasible for Hg atoms to oxidize on the Mn-g- C3N4 surface via two possible E-R paths, but with relatively high energy barriers. This research provides insights into a viable way for mercury removal using O2 as the oxidizing agent.