Accelerating analysis of void space in porous materials on multicore and GPU platforms

Martin, Richard L.; Prabhat,; Donofrio, David; Sethian, James A.; Harańczyk, Maciej

doi:10.1177/1094342011431591

Cited by 17 publications

(18 citation statements)

References 39 publications

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“…The IAST theory is a widely used method to predict the mixture isotherm and has been validated in many adsorption systems. 32 Pure Components. The pure component isotherms for both ethane and ethene molecules inside zeolite structures were obtained through GCMC simulations over a wide range of fugacities.…”

Section: ■ Resultsmentioning

confidence: 99%

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

et al. 2012

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Large-scale computational screening of thirty thousand zeolite structures was conducted to find optimal structures for separation of ethane/ethene mixtures. Efficient grand canonical Monte Carlo (GCMC) simulations were performed with graphics processing units (GPUs) to obtain pure component adsorption isotherms for both ethane and ethene. We have utilized the ideal adsorbed solution theory (IAST) to obtain the mixture isotherms, which were used to evaluate the performance of each zeolite structure based on its working capacity and selectivity. In our analysis, we have determined that specific arrangements of zeolite framework atoms create sites for the preferential adsorption of ethane over ethene. The majority of optimum separation materials can be identified by utilizing this knowledge and screening structures for the presence of this feature will enable the efficient selection of promising candidate materials for ethane/ethene separation prior to performing molecular simulations. ■ INTRODUCTIONEthene is one of the largest production chemical products today due in large part to the demand for polyethylene. Global annual production capacity exceeds 152 million tonnes and is projected to grow by 20% over the next 5 years. 1 Large-scale production of ethene involves separating it from other light hydrocarbons, including methane, ethane, and propane. To achieve acceptable purity, these compounds are typically separated using a series of low-temperature distillations at high pressure. 2 The low relative volatility of the ethane-ethene mixture makes the separation energy and capital intensive. Several other approaches for separating light olefins and paraffins have been proposed in the literature. These include physical and chemical absorption processes, extractive distillation, membranes, and adsorption onto porous materials. 2−8 The similarity of molecular sizes in these mixtures contributes to the difficulty of the separation. Adsorbent materials can potentially provide better separation of these components. By interacting more strongly with one component of the mixture, an adsorbent may provide an adsorbed mixture richer in one component or limit the diffusion of one component for a kinetic separation. 3 Previous efforts with porous materials have looked into both physically adsorbing materials, such as zeolites, 7 and chemically adsorbing materials, such as metal−organic frameworks (MOFs) with open metal sites. 5,6 In addition, zeolitic imidazolate frameworks and specifically ZIF-8 has been investigated as a potential candidate for performing kinetic separation via the enhanced diffusivity of ethene compared to ethane within the material. 4 For this work, we focus on zeolite structures as a possible candidate for adsorption-based separation and focus on ethane/ethene separation.Zeolites are porous aluminosilicates with pore diameters on the order of 0.5 to 5 nm. While roughly 200 zeolite topologies have been identified in experiments, only a handful of these materials are used on an industrial scale...

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Section: ■ Resultsmentioning

confidence: 99%

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

et al. 2012

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“…The accessibility test can be performed by doing a percolation analysis along the edges obtained from the Voronoi decomposition 24 or analyzing a grid of points. 25 , 26 …”

Section: Methodsmentioning

confidence: 99%

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

et al. 2017

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Pore volume is one of the main properties for the characterization of microporous crystals. It is experimentally measurable, and it can also be obtained from the refined unit cell by a number of computational techniques. In this work, we assess the accuracy and the discrepancies between the different computational methods which are commonly used for this purpose, i.e, geometric, helium, and probe center pore volumes, by studying a database of more than 5000 frameworks. We developed a new technique to fully characterize the internal void of a microporous material and to compute the probe-accessible and -occupiable pore volume. We show that, unlike the other definitions of pore volume, the occupiable pore volume can be directly related to the experimentally measured pore volumes from nitrogen isotherms.

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“…In most conventional simulations, such pockets are identified by visual inspection. For screening large databases, we have developed a high-performance algorithm 33,34 for this task. We segment the void space in the material into pockets (inaccessible regions of void space) and channels by inspecting the three-dimensional potential energy profile of methane in the material, computed prior to Monte Carlo sampling for speed-up of energy computations.…”

Section: Methodsmentioning

confidence: 99%

Optimizing nanoporous materials for gas storage

Simon

Kim

Lin

et al. 2014

Phys. Chem. Chem. Phys.

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119

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aIn this work, we address the question of which thermodynamic factors determine the deliverable capacity of methane in nanoporous materials. The deliverable capacity is one of the key factors that determines the performance of a material for methane storage in automotive fuel tanks. To obtain insights into how the molecular characteristics of a material are related to the deliverable capacity, we developed several statistical thermodynamic models. The predictions of these models are compared with the classical thermodynamics approach of Bhatia and Myers [Bhatia and Myers, Langmuir, 2005, 22, 1688] and with the results of molecular simulations in which we screen the International Zeolite Association (IZA) structure database and a hypothetical zeolite database of over 100 000 structures. Both the simulations and our models do not support the rule of thumb that, for methane storage, one should aim for an optimal heat of adsorption of 18.8 kJ mol À1. Instead, our models show that one can identify an optimal heat of adsorption, but that this optimal heat of adsorption depends on the structure of the material and can range from 8 to 23 kJ mol À1. The different models we have developed are aimed to determine how this optimal heat of adsorption is related to the molecular structure of the material.

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Accelerating analysis of void space in porous materials on multicore and GPU platforms

Cited by 17 publications

References 39 publications

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

Large-Scale Computational Screening of Zeolites for Ethane/Ethene Separation

Accurate Characterization of the Pore Volume in Microporous Crystalline Materials

Optimizing nanoporous materials for gas storage

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