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Develop and implement a computational toolset for the systematic geometric and topological characterisation of ordered and disordered porous materials.

August 17, 2011Molecular Simulation

Computational structure characterisation tools in application to ordered and disordered porous materials

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Develop and implement a computational toolset for the systematic geometric and topological characterisation of ordered and disordered porous materials.
Implemented algorithms to calculate accessible surface area, geometric pore size distributions, and structure connectivity.
Conducted percolation analyses to assess continuous pathway transport within the porous void space.
Demonstrated utility through case studies including small molecular fragments, crystalline metal-organic materials, and disordered defect-containing structures.
Successfully extracted geometric parameters and percolation networks across both ideal crystalline and structurally disordered material models.
Demonstrated qualitative sensitivity to induced framework defects and topological disruptions within metal-organic systems.

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Implication

Computational study demonstrates geometric and topological analysis of porous frameworks, highlighting structural defects and network connectivity.

Cite This Study

Sarkisov et al. (2011) studied this question.

synapsesocial.com/papers/69dc60e698c6111533e52d3a https://doi.org/10.1080/08927022.2011.592832

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Implication

Computational study demonstrates geometric and topological analysis of porous frameworks, highlighting structural defects and network connectivity.

Computational structure characterisation tools in application to ordered and disordered porous materials

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Discussion

Implication

Cite This Study

Computational structure characterisation tools in application to ordered and disordered porous materials

Key Points

Discussion

Implication

Cite This Study

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