期刊
HELIYON
卷 7, 期 12, 页码 -出版社
ELSEVIER SCI LTD
DOI: 10.1016/j.heliyon.2021.e08528
关键词
Hydrogen uptake; Molecular dynamics; simulator; ZSM5; Graphite nano fiber; Graphene oxide framework; Reduced graphene oxide
资金
- Publikasi Terindeks Internasional (PUTI Q2 2020) Universitas Indonesia Grant [NKB1681/UN2.RST/HKP.05.00/2020]
This paper presents a simple molecular dynamics simulation method using a Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) to calculate hydrogen uptake in various materials. The method provides a more affordable and straightforward computational approach while maintaining high accuracy and efficiency. The comparisons between simulation and experimental results show general agreement for all materials.
The search for the most efficient materials that can store hydrogen has been challenged by various impediments in experimental studies, such as cost and complexity. Simulation study offers an easy method to overcome this challenge, but primarily requires powerful computing resources. In this paper, a simple MD simulation using a Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) was developed to calculate the hydrogen uptake in ZSM5, Graphite Nanofiber, Graphene Oxide Framework, and reduced Graphene Oxide. The method offered a more affordable computational method and relatively straightforward approaches while maintaining a high degree of accuracy and efficiency. The comparisons between simulation and experimental results were also presented. Based on our simulation, the calculations generally agreed with the results of experiments conducted for all the materials.
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