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- Liu, Anqi; Peng, Xuan; Jin, Qibing; Jain, Surendra Kumar; Vicent-Luna, Jose Manuel; Calero, Sofía; Zhao, Dongfeng
- ACS applied materials & interfaces 2019 v.11 no.4 pp. 4686-4700
- adsorbents; adsorption; benzene; carbon nanotubes; coordination polymers; cyclohexanes; energy; liquids; molecular dynamics; porosity; temperature; van der Waals forces
- ... We performed molecular simulations to investigate the adsorption and diffusion of benzene in metal–organic framework Mg-MOF-74. At 300 K and 20 Pa, the saturated loading of benzene reaches 8.2 mmol/g, almost twice of (12,12) single-walled carbon nanotube with a similar pore size, and 93% of the benzene molecules in Mg-MOF-74 can desorb at 390 K. The energy analysis indicates that the van der Waals ...
- Peng, Junyu; Li, Yun; Sun, Xiaoli; Huang, Chaonan; Jin, Jing; Wang, Jincheng; Chen, Jiping
- ACS applied materials & interfaces 2019 v.11 no.4 pp. 4328-4337
- adsorbents; adsorption; bisphenol A; coordination polymers; porosity; porous media; silica; synergism; zeolites
- ... Considerable attention has been paid on the design of hierarchical porous metal–organic framework (MOF) composites, which not only enhances the performance but also broadens the applications of MOFs. So far, controlled manipulation of nanometer-thick MOF layers in ordered mesochannels, while retaining their respective intrinsic properties, is still a main challenge because of the difficulty of gro ...