Tunable hydrogen separation in porous graphene membrane: first-principle and molecular dynamic simulation.
作者： Yehan Tao , Qingzhong Xue , Zilong Liu , Meixia Shan , Cuicui Ling
DOI: 10.1021/AM4058887
关键词:
摘要: … We then put the model into an NVT ensemble, a fixed time step of 1 fs was used, and data was collected every 5 ps. The full-precision trajectory was then recorded, and the results were …
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