Correlation between structure and dynamics of CO$_2$ confined in Mg-MOF-74 and the role of inter-crystalline space: A molecular dynamics simulation study Article Swipe

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I. Dhiman , M. C. Berg , David R. Cole , Siddharth Gautam ·

YOU? · · 2022 · Open Access · · DOI: https://doi.org/10.48550/arxiv.2206.06993

Mg-MOF-74 is a metal-organic framework (MOF) that exhibits a high capacity for CO$_2$ adsorption. Given the importance of CO$_2$ confinement in Mg-MOF-74 for capture and storage applications, it is important to understand the structural and dynamical behavior of CO$_2$ in Mg-MOF-74 pores. While most molecular simulation studies use ideal single crystal models of nano-porous substrates, the existence of inter-crystalline space has been shown to have profound effects on the sorption, structure and dynamics of the adsorbed fluid. To address these issues, we report a molecular dynamics simulation study at 300 K, of CO$_2$ confined in several models of Mg-MOF-74 with systematically inserted inter-crystalline spacing of different widths. Both structural and dynamical behavior of CO$_2$ is studied in 5 models of Mg-MOF-74, each at 4 different loadings. Six strong sites of CO$_2$ adsorption are found at the periphery of the pores of Mg-MOF-74 in addition to a relatively weak adsorption at the center of the pore. On insertion of inter-crystalline spacing, additional six sites of strong adsorption are seen in the inter-crystalline space close to the pore opening. These additional sites delocalize as the inter-crystalline space is widened and the population of guest molecules adsorbed at the pore center grows at the expense of peripheral population. This redistribution of guest molecules has important implications for their dynamics. While in the model without inter-crystalline space, translation motion is found to be slower at higher loadings, as wider inter-crystalline space is introduced, anomalous loading dependence of translational diffusivity is observed. In general, inserting inter-crystalline spacing is found to enhance both translational as well as rotational motion of the guest molecules. The results reported here provide valuable insight to carbon capture and storage.

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Adsorption Molecular dynamics Population Molecule Materials science Chemical physics Sorption Characterisation of pore space in soil Confined space Crystallography Crystal structure Porosity Chemistry Computational chemistry Physical chemistry Composite material Organic chemistry Demography Sociology

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Type: preprint
Language: en
Landing Page: http://arxiv.org/abs/2206.06993
PDF: https://arxiv.org/pdf/2206.06993
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DOI: https://doi.org/10.48550/arxiv.2206.06993

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Title: Correlation between structure and dynamics of CO$_2$ confined in Mg-MOF-74 and the role of inter-crystalline space: A molecular dynamics simulation study

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Type: preprint

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Language: en

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Publication year: 2022

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Publication date: 2022-06-14

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Authors: I. Dhiman, M. C. Berg, David R. Cole, Siddharth Gautam

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Landing page: https://arxiv.org/abs/2206.06993

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Concepts: Adsorption, Molecular dynamics, Population, Molecule, Materials science, Chemical physics, Sorption, Characterisation of pore space in soil, Confined space, Crystallography, Crystal structure, Porosity, Chemistry, Computational chemistry, Physical chemistry, Composite material, Organic chemistry, Demography, Sociology

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abstract_inverted_index.spacing,	159
abstract_inverted_index.storage.	278
abstract_inverted_index.valuable	272
abstract_inverted_index.Mg-MOF-74	0, 21, 40, 98, 141
abstract_inverted_index.anomalous	239
abstract_inverted_index.different	105, 124
abstract_inverted_index.dynamical	35, 110
abstract_inverted_index.dynamics.	215
abstract_inverted_index.existence	56
abstract_inverted_index.framework	4
abstract_inverted_index.important	29, 211
abstract_inverted_index.inserting	249
abstract_inverted_index.insertion	156
abstract_inverted_index.loadings,	232
abstract_inverted_index.loadings.	125
abstract_inverted_index.molecular	44, 84
abstract_inverted_index.molecules	192, 209
abstract_inverted_index.observed.	246
abstract_inverted_index.periphery	136
abstract_inverted_index.sorption,	69
abstract_inverted_index.structure	70
abstract_inverted_index.Mg-MOF-74,	120
abstract_inverted_index.additional	160, 178
abstract_inverted_index.adsorption	131, 148, 165
abstract_inverted_index.delocalize	180
abstract_inverted_index.dependence	241
abstract_inverted_index.importance	16
abstract_inverted_index.molecules.	266
abstract_inverted_index.peripheral	203
abstract_inverted_index.population	189
abstract_inverted_index.relatively	146
abstract_inverted_index.rotational	261
abstract_inverted_index.simulation	45, 86
abstract_inverted_index.structural	33, 108
abstract_inverted_index.understand	31
abstract_inverted_index.adsorption.	13
abstract_inverted_index.confinement	19
abstract_inverted_index.diffusivity	244
abstract_inverted_index.introduced,	238
abstract_inverted_index.nano-porous	53
abstract_inverted_index.population.	204
abstract_inverted_index.substrates,	54
abstract_inverted_index.translation	223
abstract_inverted_index.implications	212
abstract_inverted_index.applications,	26
abstract_inverted_index.metal-organic	3
abstract_inverted_index.translational	243, 257
abstract_inverted_index.redistribution	206
abstract_inverted_index.systematically	100
abstract_inverted_index.inter-crystalline	58, 102, 158, 170, 183, 221, 235, 250
cited_by_percentile_year
countries_distinct_count	0
institutions_distinct_count	4
citation_normalized_percentile.value	0.13225426
citation_normalized_percentile.is_in_top_1_percent	False
citation_normalized_percentile.is_in_top_10_percent	False