RASPA: molecular simulation software for adsorption and diffusion in flexible nanoporous materials

Dubbeldam, David; Calero, Sofı́a; Ellis, Donald E; Snurr, Randall Q.

doi:10.1080/08927022.2015.1010082

Cited by 1,561 publications

(1,611 citation statements)

References 89 publications

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“…7 Simulations were performed with the in-house RASPA code developed by D. Dubbeldam, S. Calero, D. E. Ellis, and R. Q. Snurr. 25 This code has been extensively tested and validated with a large number of experimental and simulation data. 16,[26][27][28] Zeolites were modeled as rigid frameworks composed by silicon, aluminum, and oxygen atoms and using their crystallographic positions.…”

Section: Computational Detailsmentioning

confidence: 99%

Insights on the Anomalous Adsorption of Carbon Dioxide in LTA Zeolites

et al. 2014

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We use a combination of experiments and molecular simulations to address the discrepancies of the force fields available in the literature to accurately reproduce CO 2 adsorption in zeolites with high density of aluminum atoms and extra framework cations. We attribute these discrepancies to the fact that previous force fields are not parameterized to take into account the formation of carbonate-like complexes in these zeolites during CO 2 adsorption. Our data show that the formation of carbonate-like complexes has a marked effect on the accessible porous structure of the zeolite, and the strength is controlled by the density and nature of extra framework cations. Strong carbonate-like complexes are formed in zeolite topologies containing high density of sodium, whereas bivalent cations give rise to more labile complexes. We provide a new set of parameters capable to reproduce the experimental adsorption in these systems. Our approach consists on the modification of the partial charges of the atoms of the zeolite that are directly involved in the formation of the surface complexes (oxygen atoms and cations). The new set of charges combined with our previous transferable force field reproduces the experimental adsorption in structures containing carbon dioxide-cation complexes.

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Section: Computational Detailsmentioning

confidence: 99%

Insights on the Anomalous Adsorption of Carbon Dioxide in LTA Zeolites

et al. 2014

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“…12,[83][84][85] However, as previously mentioned, PMMs exhibit significant structural flexibility and as a result the accuracy of conventional Monte Carlo simulations may be compromised. 86 GCMC typically treats the porous material as a rigid structure, accordingly, any dynamic porosity or structural responses (such as swelling) in response to guest molecules is ignored. While this approach gives an accurate representation of conventional porous materials (e.g MOFs) it is not necessarily appropriate for PMMs.…”

Section: Gas Adsorptionmentioning

confidence: 99%

Application of computational methods to the design and characterisation of porous molecular materials

et al. 2017

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Composed from discete units, porous molecular materials (PMMs) possess unique properties not observed for conventional, extended, solids, such as solution processibility and permanent porosity in the liquid phase. However, identifying the origin of porosity is not a trivial process, especially for amorphous or liquid phases. Furthermore, the assembly of molecular components is typically governed by a subtle balance of weak intermolecular forces that makes structure prediction challenging. Accordingly, in this review we canvass the crucial role of molecular simulations in the characterisation and design of PMMs. We will outline strategies for modelling porosity in crystalline, amorphous and liquid phases and also describe the state-of-the-art methods used for high-throughput screening of large datasets to identify materials that exhibit novel performance characteristics.

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“…All simulations are performed using the RASPA software package [56,57]. The chemical potentials are computed directly in the CFCGE MC simulations (Equation (9)).…”

Section: Simulation Detailsmentioning

confidence: 99%