Stability of molecular hydrogen inside C720 fullerene: A path integral Monte Carlo study
作者： Binh Nguyen , Anthony Cruz , Donna McGregor , Gustavo E. López
DOI: 10.1016/J.PHYSLETA.2016.10.047
关键词: Molecular physics 、 Fluid phase 、 Fullerene 、 Trapping 、 Physics 、 Hydrogen storage 、 Path integral Monte Carlo 、 Nanotechnology 、 Molecule 、 Replica 、 Hydrogen molecule
摘要: Abstract The stability of H2 molecules trapped inside a 720 carbon atoms fullerene (C720) was studied using the path integral Monte Carlo formalism. change in free energy with respect to as function computed alchemy methods coupled replica exchange algorithms. most stable number and maximum that could be C720 were obtained at T = 300 K 200 K. Modifications interparticle potential considered increase trapping capacity C720. Four clearly defined concentric layers molecular fluid phase observed loading are acceptable for efficient storages.
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