In-silico simulation of porous media: Conception and development of a greedy algorithm

Román-Alonso, Graciela; Rojas, Fernando; Aguilar-Cornejo, M.; Cordero-Sánchez, Salomón; Castro-García, Miguel

doi:10.1016/j.micromeso.2010.08.016

Cited by 11 publications

(2 citation statements)

References 7 publications

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“…Models for porous materials can also be created using computer simulations. A representative part of a porous medium could be grown in silico, using algorithms that emulate synthesis steps, like agglomeration, simulated bond breakage and formation steps in pyrolysis, simulated annealing and quenching [307,314,317,[363][364][365][366]. Already proposed by MacElroy [367], Gubbins and co-workers [314] in the 1990s, this method is likely to become more important, thanks to increased access to fast, parallel computing, better understanding of elementary synthesis steps, as well as high-resolution imaging of materials to compare the models with.…”

Section: Synthesis Mimicking Atomistic or Coarse-grained Modelsmentioning

confidence: 99%

Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids

et al. 2021

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Nanoporous solids are ubiquitous in chemical, energy, and environmental processes, where controlled transport of molecules through the pores plays a crucial role. They are used as sorbents, chromatographic or membrane materials for separations, and as catalysts and catalyst supports. Defined as materials where confinement effects lead to substantial deviations from bulk diffusion, nanoporous materials include crystalline microporous zeotypes and metal–organic frameworks (MOFs), and a number of semi-crystalline and amorphous mesoporous solids, as well as hierarchically structured materials, containing both nanopores and wider meso- or macropores to facilitate transport over macroscopic distances. The ranges of pore sizes, shapes, and topologies spanned by these materials represent a considerable challenge for predicting molecular diffusivities, but fundamental understanding also provides an opportunity to guide the design of new nanoporous materials to increase the performance of transport limited processes. Remarkable progress in synthesis increasingly allows these designs to be put into practice. Molecular simulation techniques have been used in conjunction with experimental measurements to examine in detail the fundamental diffusion processes within nanoporous solids, to provide insight into the free energy landscape navigated by adsorbates, and to better understand nano-confinement effects. Pore network models, discrete particle models and synthesis-mimicking atomistic models allow to tackle diffusion in mesoporous and hierarchically structured porous materials, where multiscale approaches benefit from ever cheaper parallel computing and higher resolution imaging. Here, we discuss synergistic combinations of simulation and experiment to showcase theoretical progress and computational techniques that have been successful in predicting guest diffusion and providing insights. We also outline where new fundamental developments and experimental techniques are needed to enable more accurate predictions for complex systems.

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Section: Synthesis Mimicking Atomistic or Coarse-grained Modelsmentioning

confidence: 99%

Connecting theory and simulation with experiment for the study of diffusion in nanoporous solids

et al. 2021

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“…The approach previously described is a sequential method and for the construction of relatively small pore networks with a high overlap (L S = 64, ∼ 1) it takes a total processing time of the order of days, in a lone PC processor. Recently, a greedy sequential algorithm [12] was implemented to decrease the construction time of pore networks. In this method, several valid (i.e.…”

Section: In Silico Simulation Of Pore Networkmentioning

confidence: 99%