2014

Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases

W. Sun, L.-C. Lin, X. Peng, and B. Smit, Computational screening of porous metal-organic frameworks and zeolites for the removal of SO2 and NOx from flue gases AIChE J.  60 (6) 2314 (2014) http://dx.doi.org/10.1002/aic.14467

Abstract: SO2 and NOx are principal pollutants in the atmosphere due to their harmful impact on human health and environment. In this work, we use molecular simulations to study different adsorbents to remove SO2 and NOx from flue gases. …

CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations

J. Borycz, L.-C. Lin, E. D. Bloch, J. Kim, A. L. Dzubak, R. Maurice, D. Semrouni, K. Lee, B. Smit, and L. Gagliardi, CO2 Adsorption in Fe2(dobdc): A Classical Force Field Parameterized from Quantum Mechanical Calculations.J. Phys. Chem C  (2014) http://dx.doi.org/10.1021/jp500313j


Abstract: Carbon dioxide adsorption isotherms have been computed for the Metal-Organic Framework (MOF) Fe2(dobdc), where dobdc4- = 2,5-dioxido-1,4-benzenedicarboxylate. …

Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks

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L.-C. Lin, K. Lee, L. Gagliardi, J. B. Neaton, and B. Smit, Force-Field Development from Electronic Structure Calculations with Periodic Boundary Conditions: Applications to Gaseous Adsorption and Transport in Metal-Organic Frameworks.J. Chem. Theory Comput 10 (4), 1477 (2014) http://dx.doi.org/10.1021/ct500094w


We present a systematic and efficient methodology to derive accurate (non-polarizable) force fields from periodic density functional theory (DFT) calculations for use in classical molecular simulations. …

In-silico design of porous polymer networks: high-throughput screening for methane storage materials

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R. L. Martin, C. M. Simon, B. Smit, and M. Haranczyk, In-silico design of porous polymer networks: high-throughput screening for methane storage materials J. Am. Chem. Soc. 136 (13), 5006 (2014) http://dx.doi.org/10.1021/ja4123939


Abstract: Porous polymer networks (PPNs) are a class of advanced porous materials that combine the advantages of cheap and stable polymers with the high surface areas and tunable chemistry of metal-organic frameworks. …

Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites

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R. Poloni, K. Lee, R. F. Berger, B. Smit, and J. B. Neaton, Understanding Trends in CO2 Adsorption in Metal-Organic Frameworks with Open-Metal Sites J Phys Chem Lett  5(5), 861 (2014) http://dx.doi.org/10.1021/jz500202x

Abstract: Using van der Waals corrected-density functional theory and a local chemical bond analysis, we study and explain trends in the binding between CO2 and open-metal coordination sites within a series of two metal-organic frameworks (MOFs), BTT and MOF-74, for Ca, Mg, and nine divalent transition metal cations. …

On the Flexibility of Metal-Organic Frameworks

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L. Sarkisov, R. L. Martin, M. Haranczyk, and B. Smit, On the Flexibility of Metal-Organic Frameworks J. Am. Chem. Soc. 136 (6), 2228  (2014) http://dx.doi.org/10.1021/ja411673b


Abstract: Occasional, large amplitude flexibility in metal-organic frameworks (MOFs) is one of the most intriguing recent discoveries in chemistry and material science. Yet, there is at present no theoretical framework that permits the identification of flexible structures in the rapidly expanding universe of MOFs. …

Optimizing nanoporous materials for gas storage

C. M. Simon, J. Kim, L.-C. Lin, R. L. Martin, M. Haranczyk, and B. Smit, Optimizing nanoporous materials for gas storage PCCP  16, 5499 (2014)  http://dx.doi.org/10.1039/C3CP55039G

Abstract: In this work, we address the question of which thermodynamic factors determine the deliverable capacity of methane in nano-porous materials. The deliverable capacity is one of the key factors that determines the performance of a material for methane storage in automotive fuel tanks. …

Efficient Determination of Accurate Force Fields for Porous Materials Using Ab-initio Total Energy Calculations

J. Kim, L.-C. Lin, K. Lee, J. B. Neaton, and B. Smit, Efficient Determination of Accurate Force Fields for Porous Materials Using Ab-initio Total Energy Calculations J. Phys. Chem. C  118(5), 2693 (2014) http://dx.doi.org/10.1021/jp412368m

Accurate characterization of porous materials is essential for understanding material properties and evaluating their performance for potential applications. In general, any methodology that entails developing an accurate classical force field is computationally expensive as it requires a large number of quantum mechanical non-empirical calculations. …

Introduction to Carbon Capture and Sequestration

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B. Smit, J. R. Reimer, C. M. Oldenburg, and I. C. Bourg, Introduction to Carbon Capture and Sequestration. (Imperial College Press, London, 2014) 

The aim of the book is to provide an understanding of the current science underpinning Carbon Capture and Sequestration (CCS) and to provide students and interested researchers with sufficient background on the basics of Chemical Engineering, Material Science, and Geology that they can understand the current state of the art of the research in the field of CCS. …

Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4

K. Lee, W. C. Isley Iii, A. L. Dzubak, P. Verma, S. J. Stoneburner, L.-C. Lin, J. D. Howe, E. D. Bloch, D. A. Reed, M. R. Hudson, C. M. Brown, J. R. Long, J. B. Neaton, B. Smit, C. J. Cramer, D. G. Truhlar, and L. Gagliardi, Design of a metal-organic framework with enhanced back bonding for the separation of N2 and CH4 J . Am. Chem. Soc. 136 (2),  698–704 (2014) http://dx.doi.org/10.1021/ja4102979

Abstract: Gas separations with porous materials are economically important and provide a unique challenge to fundamental materials design, as adsorbent properties can be altered to achieve selective gas adsorption. …


© Berend Smit 2013