HTR: An ultra-high speed algorithm for cage recognition of clathrate hydrates

Clathrate hydrates find diverse significant applications including but not limited to future energy resources, gas storage and transport, gas separation, water desalination, and refrigeration. Studies on the nucleation, growth, dissociation, and micro/nanoscale properties of clathrate hydrates that...

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Bibliographic Details
Published in:Nanotechnology reviews (Berlin) 2022-01, Vol.11 (1), p.699-711
Main Authors: Liu, Yisi, Xu, Ke, Xu, Yihua, Liu, Jinjie, Wu, Jianyang, Zhang, Zhisen
Format: Article
Language:English
Subjects:
Algorithms
cage recognition algorithm
Cages
clathrate hydrate
Desalination
Energy resources
Energy sources
Energy storage
Gas hydrates
Gas separation
Hydrates
Isomers
molecular dynamic simulation
Nucleation
Refrigeration
Rings (mathematics)
Topology
ultra-high speed
Water chemistry
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Summary:Clathrate hydrates find diverse significant applications including but not limited to future energy resources, gas storage and transport, gas separation, water desalination, and refrigeration. Studies on the nucleation, growth, dissociation, and micro/nanoscale properties of clathrate hydrates that are of utmost importance for those applications are challenging by experiments but can be accessible by molecular simulations. By this method, however, identification of cage structures to extract useful insights is highly required. Herein, we introduce a hierarchical topology ring (HTR) algorithm to recognize cage structures with high efficiency and high accuracy. The HTR algorithm can identify all types of complete cages and is particularly optimized for hydrate identification in large-scale systems composed of millions of water molecules. Moreover, topological isomers of cages and × guest@cage can be uniquely identified. Besides, we validate the use of HTR for the identification of cages of clathrate hydrates upon mechanical loads to failure.
ISSN:2191-9097
2191-9089
2191-9097
DOI:10.1515/ntrev-2022-0044