A New United Atom Force Field for Adsorption of Alkenes in Zeolites

Liu, Bei; Smit, Berend; Rey, Fernando; Valencia, Susana; Calero, Sofı́a

doi:10.1021/jp075809d

Cited by 64 publications

(107 citation statements)

References 52 publications

(136 reference statements)

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“…The parameters in bold italics highlight those values that differ slightly from the original ones proposed by Dubbeldam et al 3 and Liu et al 4 The impact of the resulting force field differences is entirely negligible for our results, see also discussion below. Viewed from a different perspective, we can therefore state that our main conclusions, i.e.…”

Section: S6mentioning

confidence: 58%

Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures

2012

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Shedding light on the nature of surface barriers of nanoporous materials, molecular simulations (Monte Carlo, Reactive Flux) have been employed to investigate the tracer-exchange characteristics of hydrocarbons in defect-free single-crystal zeolite membranes. The concept of a critical membrane thickness as a quantitative measure of surface barriers is shown to be appropriate and advantageous. Nanopore smoothness, framework density, and thermodynamic state of the fluid phase have been identified as the most important influencing variables of surface barriers. Despite the ideal character of the adsorbent, our simulation results clearly support current experimental findings on MOF Zn(tbip) where a larger number of crystal defects caused exceptionally strong surface barriers. Most significantly, our study predicts that the ideal crystal structure without any such defects will already be a critical aspect of experimental analysis and process design in many cases of the upcoming class of extremely thin and highly oriented nanoporous membranes.

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Section: S6mentioning

confidence: 58%

Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures

2012

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“…The parameters we have used are shown in Figure 2 and Table 2. A similar strategy was previously used in our work on zeolites 25,26,[33][34][35] and MIL-47 (V), 23 the work of Calero and co-workers for the adsorption of CO 2 in zeolites, 36 Our computed excess adsorption isotherms as well as the experimental data 16 and previous simulation results 17 are shown in Figure 3. We found that the refined parameters yield a significantly better representation of the experimental data.…”

Section: Force Fieldmentioning

confidence: 81%

Molecular Simulation Studies of Separation of CO₂/N₂, CO₂/CH₄, and CH₄/N₂ by ZIFs

2010

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In this work, molecular simulations were performed to evaluate the separation performance of two typical zeolitic imidazolate frameworks (ZIFs), ZIF-68 and ZIF-69, for CO 2 /N 2 , CO 2 /CH 4 , and CH 4 /N 2 mixtures. To do this, we first identified a suitable force field for describing CO 2 , N 2 , and CH 4 adsorption in ZIFs. On the basis of the validated force field, adsorption selectivities of the three mixtures in these ZIFs were simulated then. The results show that ZIF-69 is more beneficial for separating CO 2 from CO 2 -related mixtures than ZIF-68, mainly due to the presence of chlorine atoms in cbIM linkers in the former for the pressures we have considered. The overall separation performances of these two ZIFs for separating the chosen mixtures are comparable to typical MOFs and zeolites. In addition, this work demonstrates that the electrostatic interactions produced by the frameworks are very important for achieving high adsorption separation selectivities in ZIFs, and ideal adsorbed solution theory (IAST) may be applicable to ZIFs. Furthermore, the effect of water on the separation performance of the two ZIFs was also investigated.

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“…A similar strategy was previously used in our work on zeolites [41][42][43][44][45] and in the work of Yang and Zhong 25,34,35,46 for the adsorption of alkanes, CO 2 , N 2 , and O 2 in Cu-BTC and several other MOFs.…”

Section: Mil-47 (V)mentioning

confidence: 99%

Comparative Molecular Simulation Study of CO₂/N₂ and CH₄/N₂ Separation in Zeolites and Metal−Organic Frameworks

2009

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In this work, a systematic molecular simulation study was performed to compare the separation of CO 2 /N 2 and CH 4 / N 2 mixtures in two different classes of nanoporous materials, zeolites, and metal-organic frameworks (MOFs). For this purpose, three zeolites (MFI, LTA, and DDR) and seven MOFs (Cu-BTC, MIL-47 (V), IRMOF-1, IRMOF-12, IRMOF-14, IRMOF-11, and IRMOF-13) were chosen as the representatives to compare. On the basis of the validated force fields, both adsorption selectivity and pure CO 2 and CH 4 adsorption isotherms were simulated. The results show that although MOFs perform much better for gas storage, their separation performance is comparable to zeolites; for the systems with the preferable component having a larger quadrupolar moment, both zeolites and MOFs can enhance the separation selectivity, and in contrast they both reduce the selectivity. In addition, we show that ideal adsorbed solution theory (IAST) gives a very reasonable prediction of the mixture adsorption isotherms both in zeolites and in MOFs if the pure component isotherms are known. We demonstrate that the difference in quadrupolar moment of the components is an important property that has to be considered in the selection of a membrane material.

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A New United Atom Force Field for Adsorption of Alkenes in Zeolites

Cited by 64 publications

References 52 publications

Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures

Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures

Molecular Simulation Studies of Separation of CO₂/N₂, CO₂/CH₄, and CH₄/N₂ by ZIFs

Comparative Molecular Simulation Study of CO₂/N₂ and CH₄/N₂ Separation in Zeolites and Metal−Organic Frameworks

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A New United Atom Force Field for Adsorption of Alkenes in Zeolites

Cited by 64 publications

References 52 publications

Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures

Surface Barriers of Hydrocarbon Transport Triggered by Ideal Zeolite Structures

Molecular Simulation Studies of Separation of CO2/N2, CO2/CH4, and CH4/N2 by ZIFs

Comparative Molecular Simulation Study of CO2/N2 and CH4/N2 Separation in Zeolites and Metal−Organic Frameworks

Contact Info

Product

Resources

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Molecular Simulation Studies of Separation of CO₂/N₂, CO₂/CH₄, and CH₄/N₂ by ZIFs

Comparative Molecular Simulation Study of CO₂/N₂ and CH₄/N₂ Separation in Zeolites and Metal−Organic Frameworks