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Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling.

ABSTRACT: Some porous crystalline solids change their structure upon guest inclusion. Unlocking the potential of these solids for a wide variety of applications requires full characterisation of the response to adsorption and the underlying framework-guest interactions. Here, we introduce an approach to understanding gas uptake in porous metal-organic frameworks (MOFs) by loading liquefied gases at GPa pressures inside the Zn-based framework ZIF-8. An integrated experimental and computational study using high-pressure crystallography, grand canonical Monte Carlo (GCMC) and periodic DFT simulations has revealed six symmetry-independent adsorption sites within the framework and a transition to a high-pressure phase. The cryogenic high-pressure loading method offers a different approach to obtaining atomistic detail on guest molecules. The GCMC simulations provide information on interaction energies of the adsorption sites allowing to classify the sites by energy. DFT calculations reveal the energy barrier of the transition to the high-pressure phase. This combination of techniques provides a holistic approach to understanding both structural and energetic changes upon adsorption in MOFs.

SUBMITTER: Hobday CL

PROVIDER: S-EPMC5897325 | biostudies-literature | 2018 Apr

REPOSITORIES: biostudies-literature

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Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling.

Hobday Claire L CL Woodall Christopher H CH Lennox Matthew J MJ Frost Mungo M Kamenev Konstantin K Düren Tina T Morrison Carole A CA Moggach Stephen A SA

Nature communications 20180412 1

Some porous crystalline solids change their structure upon guest inclusion. Unlocking the potential of these solids for a wide variety of applications requires full characterisation of the response to adsorption and the underlying framework-guest interactions. Here, we introduce an approach to understanding gas uptake in porous metal-organic frameworks (MOFs) by loading liquefied gases at GPa pressures inside the Zn-based framework ZIF-8. An integrated experimental and computational study using ...[more]

PMID: 29650966

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Project description:BackgroundIncreasing urban bicycling has established net benefits for human and environmental health. Questions remain about which policies are needed and in what order, to achieve an increase in cycling while avoiding negative consequences. Novel ways of considering cycling policy are needed, bringing together expertise across policy, community and research to develop a shared understanding of the dynamically complex cycling system. In this paper we use a collaborative learning process to develop a dynamic causal model of urban cycling to develop consensus about the nature and order of policies needed in different cycling contexts to optimise outcomes.MethodsWe used participatory system dynamics modelling to develop causal loop diagrams (CLDs) of cycling in three contrasting contexts: Auckland, London and Nijmegen. We combined qualitative interviews and workshops to develop the CLDs. We used the three CLDs to compare and contrast influences on cycling at different points on a "cycling trajectory" and drew out policy insights.ResultsThe three CLDs consisted of feedback loops dynamically influencing cycling, with significant overlap between the three diagrams. Common reinforcing patterns emerged: growing numbers of people cycling lifts political will to improve the environment; cycling safety in numbers drives further growth; and more cycling can lead to normalisation across the population. By contrast, limits to growth varied as cycling increases. In Auckland and London, real and perceived danger was considered the main limit, with added barriers to normalisation in London. Cycling congestion and "market saturation" were important in the Netherlands.ConclusionsA generalisable, dynamic causal theory for urban cycling enables a more ordered set of policy recommendations for different cities on a cycling trajectory. Participation meant the collective knowledge of cycling stakeholders was represented and triangulated with research evidence. Extending this research to further cities, especially in low-middle income countries, would enhance generalizability of the CLDs.

Dataset Information

Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling.

Publications

Understanding the adsorption process in ZIF-8 using high pressure crystallography and computational modelling.

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