Papers by Keyword: Molecular Simulation

Paper TitlePage

Authors: Su Ting Li, Yang Dong Hu, Deng Feng Yang

Abstract: To investigate the diffusion of water, Na+ and Cl- in the MFI membrane system (Si/Al = 191), the grand canonical Monte...

2257
Authors: Ming Hui Zhou, Wen Jie Sun

Abstract: As the mechanical mechanism in interfacial phenomenon, interfacial forces are known as important but difficult to measure experimentally. In...

25
Authors: Tong Liu, Min Shan Liu

Abstract: The crack growth behaviors loaded in mode I under strain and stress control at different temperatures were presented in α-Fe by atomistic...

226
Authors: Guan Jun Chang, Yi Xu, Hong Ju Hu, Li Dong Wei, Shang Fei Sun, Hai Yan Sun, Chang Liu, Ye Wei Xu, Xuan Luo, Fang Hua Zhu, Lin Zhang, Run Xiong Lin

Abstract: Based on different aromatic dibromides and diamines, using Material Studio software and molecular simulation method, Poly(imino ketone)...

1306
Authors: Zhi Guo Yan, Wang Hui, Ai Guo Xuan, Yuan Xin Wu

Abstract: The first-principle method based on the pseudopotential plane-wave is adopted to analyze O2 adsorption on the LaMnO3...

646
Authors: Dong Hyun Jung, Dae Jin Kim, Tae Bum Lee, Ja Heon Kim, Seung Hoon Choi

Abstract: We performed grand canonical Monte Carlo simulations on the series of MOFs, that are Metal-Organic Frameworks having various organic...

1693
Authors: Xiao Ming Du, Yong Huang, Er Dong Wu

Abstract: Grand Canonical Monte Carlo(GCMC) method was employed to simulate the adsorption properties of molecular hydrogen on NaA zeolite at 40-293 K...

1518
Authors: Ali Kafash Hoshiar, Hamed Raeisi Fard, Mohamad Mehdi Kheirikhah, Hafez Raeisi Fard

Abstract: As our knowledge about Nano grows we can apply Nano Technology in all fields of Science and Engineering. Molecular simulation can be used to...

1841
Authors: Lucile Broussous, Matthieu Lépinay, Benoit Coasne, Christophe Licitra, François Bertin, Vincent Rouessac, André Ayral

Abstract: Porous low-k materials used as insulator for interconnection levels in CMOS devices, are easily damaged during the patterning processes....

215
Authors: Qiang Yang, Xiao Ping Wen, Chao Ming Sun, Guang Ping Tang

Abstract: The adsorption mechanisms of silicone rubber (SR)-stainless steel (SS) interfacial system and silicone rubber-HMX interfacial system were...

15
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