CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations

Joshua Borycz; Li Chiang Lin; Eric D. Bloch; Jihan Kim; Allison L. Dzubak; Rémi Maurice; David Semrouni; Kyuho Lee; Berend Smit; Laura Gagliardi

doi:10.1021/jp500313j

CO₂ adsorption in Fe₂(dobdc): A classical force field parameterized from quantum mechanical calculations

Joshua Borycz, Li Chiang Lin, Eric D. Bloch, Jihan Kim, Allison L. Dzubak, Rémi Maurice, David Semrouni, Kyuho Lee, Berend Smit, Laura Gagliardi

Research output: Contribution to journal › Article › peer-review

35 Scopus citations

Abstract

Carbon dioxide adsorption isotherms have been computed for the metal-organic framework (MOF) Fe₂(dobdc), where dobdc^4- = 2,5-dioxido-1,4-benzenedicarboxylate. A force field derived from quantum mechanical calculations has been used to model adsorption isotherms within a MOF. Restricted open-shell Møller-Plesset second-order perturbation theory (ROMP2) calculations have been performed to obtain interaction energy curves between a CO₂ molecule and a cluster model of Fe ₂(dobdc). The force field parameters have been optimized to best reproduced these curves and used in Monte Carlo simulations to obtain CO ₂ adsorption isotherms. The experimental loading of CO₂ adsorbed within Fe₂(dobdc) was reproduced quite accurately. This parametrization scheme could easily be utilized to predict isotherms of various guests inside this and other similar MOFs not yet synthesized.

Original language	English (US)
Pages (from-to)	12230-12240
Number of pages	11
Journal	Journal of Physical Chemistry C
Volume	118
Issue number	23
DOIs	https://doi.org/10.1021/jp500313j
State	Published - Jun 12 2014

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NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 1)
Siepmann, I., Cramer, C., Gagliardi, L., Truhlar, D. G., Tsapatsis, M. & Goodpaster, J. D.
9/1/12 → 8/31/17
Project: Research project

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CO₂ adsorption in Fe₂(dobdc) : A classical force field parameterized from quantum mechanical calculations. / Borycz, Joshua; Lin, Li Chiang; Bloch, Eric D.; Kim, Jihan; Dzubak, Allison L.; Maurice, Rémi; Semrouni, David; Lee, Kyuho; Smit, Berend; Gagliardi, Laura.

In: Journal of Physical Chemistry C, Vol. 118, No. 23, 12.06.2014, p. 12230-12240.

Research output: Contribution to journal › Article › peer-review

@article{45a423e6721c48bb937fdb7f7f28aab4,

title = "CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations",

abstract = "Carbon dioxide adsorption isotherms have been computed for the metal-organic framework (MOF) Fe2(dobdc), where dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate. A force field derived from quantum mechanical calculations has been used to model adsorption isotherms within a MOF. Restricted open-shell M{\o}ller-Plesset second-order perturbation theory (ROMP2) calculations have been performed to obtain interaction energy curves between a CO2 molecule and a cluster model of Fe 2(dobdc). The force field parameters have been optimized to best reproduced these curves and used in Monte Carlo simulations to obtain CO 2 adsorption isotherms. The experimental loading of CO2 adsorbed within Fe2(dobdc) was reproduced quite accurately. This parametrization scheme could easily be utilized to predict isotherms of various guests inside this and other similar MOFs not yet synthesized.",

author = "Joshua Borycz and Lin, {Li Chiang} and Bloch, {Eric D.} and Jihan Kim and Dzubak, {Allison L.} and R{\'e}mi Maurice and David Semrouni and Kyuho Lee and Berend Smit and Laura Gagliardi",

year = "2014",

month = jun,

day = "12",

doi = "10.1021/jp500313j",

language = "English (US)",

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T2 - A classical force field parameterized from quantum mechanical calculations

AU - Borycz, Joshua

AU - Lin, Li Chiang

AU - Bloch, Eric D.

AU - Kim, Jihan

AU - Dzubak, Allison L.

AU - Maurice, Rémi

AU - Semrouni, David

AU - Lee, Kyuho

AU - Smit, Berend

AU - Gagliardi, Laura

PY - 2014/6/12

Y1 - 2014/6/12

N2 - Carbon dioxide adsorption isotherms have been computed for the metal-organic framework (MOF) Fe2(dobdc), where dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate. A force field derived from quantum mechanical calculations has been used to model adsorption isotherms within a MOF. Restricted open-shell Møller-Plesset second-order perturbation theory (ROMP2) calculations have been performed to obtain interaction energy curves between a CO2 molecule and a cluster model of Fe 2(dobdc). The force field parameters have been optimized to best reproduced these curves and used in Monte Carlo simulations to obtain CO 2 adsorption isotherms. The experimental loading of CO2 adsorbed within Fe2(dobdc) was reproduced quite accurately. This parametrization scheme could easily be utilized to predict isotherms of various guests inside this and other similar MOFs not yet synthesized.

AB - Carbon dioxide adsorption isotherms have been computed for the metal-organic framework (MOF) Fe2(dobdc), where dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate. A force field derived from quantum mechanical calculations has been used to model adsorption isotherms within a MOF. Restricted open-shell Møller-Plesset second-order perturbation theory (ROMP2) calculations have been performed to obtain interaction energy curves between a CO2 molecule and a cluster model of Fe 2(dobdc). The force field parameters have been optimized to best reproduced these curves and used in Monte Carlo simulations to obtain CO 2 adsorption isotherms. The experimental loading of CO2 adsorbed within Fe2(dobdc) was reproduced quite accurately. This parametrization scheme could easily be utilized to predict isotherms of various guests inside this and other similar MOFs not yet synthesized.

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JO - Journal of Physical Chemistry C

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CO2 adsorption in Fe2(dobdc): A classical force field parameterized from quantum mechanical calculations

Abstract

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NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 1)

Cite this

CO₂ adsorption in Fe₂(dobdc): A classical force field parameterized from quantum mechanical calculations