| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Fletcher, Ashleigh
University of Strathclyde
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2021Advancing computational analysis of porous materials – modelling three-dimensional gas adsorption in organic gelscitations
- 2021Multi-stimulus linear negative expansion of a breathing M(O2CR)4-node MOFcitations
- 2020Adsorption of Pb(II) ions from contaminated water by 1, 2, 3, 4-butanetetracarboxylic acid-modified microcrystalline cellulosecitations
- 2018Fiber-reinforced organic polymer aerogel
- 2016Scalable continuous solvothermal synthesis of metal organic framework (MOF-5) crystalscitations
- 2015Coordination polymer flexibility leads to polymorphism and enables a crystalline solid-vapour reactioncitations
- 2013Chemical transformations of a crystalline coordination polymercitations
- 2013Effect of synthesis conditions on formation pathways of metal organic framework (MOF-5) Crystalscitations
- 2006Assembly of heterometallic clusters and coordination polymers by combining Mo-S-based clusters with Mn2+citations
- 2004Adsorption of gases and vapors on nanoporous Ni-2(4,4 '-bipyridine)(3)(NO3)(4) metal-organic framework materials templated with methanol and ethanol: Structural effects in adsorption kineticscitations
- 2001Adsorption dynamics of gases and vapors on the nanoporous metal organic framework material Ni-2(4,4 '-bipyridine)(3)(NO3)(4): guest modification of host sorption behaviorcitations
Places of action
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article
Advancing computational analysis of porous materials – modelling three-dimensional gas adsorption in organic gels
Abstract
<p>Assessing the efficacy of specific porous materials for use in various applications has been a central focus for many experimental studies over the years, with a view to altering the material properties according to the desired characteristics. The application potential for one such class of nanoporous materials - organic resorcinol-formaldehyde (RF) gels - is of particular interest, due to their attractive and adjustable properties. In this work, we simulate adsorption analysis using lattice-based mean field theory, both in individual pores and within three-dimensional porous materials generated from a kinetic Monte Carlo cluster aggregation model. We investigate the impacts of varying pore size and geometry on the adsorptive behavior, with results agreeing with those previously postulated in the literature. The adsorption analysis is carried out for porous materials simulated with varying catalyst concentrations and solids contents, allowing their structural properties to be assessed from resulting isotherms and the adsorption and desorption processes visualized using density color maps. Isotherm analysis indicated that both low catalyst concentrations and low solids contents resulted in structures with open transport pores that were larger in width, while high catalyst concentrations and solids contents resulted in structures with bottleneck pores that were narrower. We present results from both the simulated isotherms and pore size analysis distributions, in addition to results from RF gels synthesized in the lab and analyzed experimentally, with significant similarities observed between the two. Not only do the results of this comparison validate the kinetic Monte Carlo model's ability to successfully capture the formation of RF gels under varying synthesis parameters, but they also show significant promise for the tailoring of material properties in an efficient and computationally inexpensive manner - something which would be pivotal in realizing their full application potential, and could be applied to other porous materials whose formation mechanism operates under similar principles.</p>