2014

Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks

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D. Feng, K. Wang, Z. Wei, Y.-P. Chen, C. M. Simon, R. K. Arvapally, R. L. Martin, M. Bosch, T.-F. Liu, S. Fordham, D. Yuan, M. A. Omary, M. Haranczyk, B. Smit, and H.-C. Zhou, Kinetically tuned dimensional augmentation as a versatile synthetic route towards robust metal–organic frameworks Nat Commun 5, 6723 (2014) http://dx.doi.org/10.1038/ncomms6723


Abstract: Metal–organic frameworks with high stability have been pursued for many years due to the sustainability requirement for practical applications. …

The Grand Challenges in Carbon Capture, Utilization and Storage

B. Smit, A.-H. A. Park, and G. Gadikota, The Grand Challenges in Carbon Capture, Utilization and Storage Front. Energy Res 2, 55 (2014) http://dx.doi.org/10.3389/fenrg.2014.00055

Abstract If we were in a global war against cli- mate change, we would carry out large- scale carbon capture, utilization, and storage (CCUS) (Smit et al., 2014). Some argue that if we fight the war against climate change via CCUS, this implies that we are promoting the continued use of fossil fuels instead of replacing fossil fuels by renewable energy such as solar and wind. …

Towards a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps

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F. Yan, M. Lartey, K. H. Jariwala, S. R. Bowser, K. Damodaran, E. Albenze, D. R. Luebke, H. B. Nulwala, B. Smit, and M. Haranczyk, Towards a Materials Genome Approach for Ionic Liquids: Synthesis Guided by Ab Initio Property Maps  J. Phys. Chem B  118 (47), 13609–13620 (2014) http://dx.doi.org/10.1021/jp506972w

Abstract: Materials Genome Approach (MGA) aims to accelerate development of new materials by incorporating computational and data-driven approaches to reduce the cost of identification of optimal structures for a given application. …

Evaluating different classes of porous materials for carbon capture

J. M. Huck, L.-C. Lin, A. Berger, M. N. Shahrak, R. L. Martin, A. Bhown, M. Haranczyk, K. Reuter, and B. Smit, Evaluating different classes of porous materials for carbon capture Ener. Env. Sci.   7 (12), 4132 (2014) http://dx.doi.org/10.1039/C4EE02636E

Abstract: Carbon Capture and Sequestration (CCS) is one of the promising ways to significantly reduce the CO2 emission from power plants. In particular, amongst several separation strategies, adsorption by nano-porous materials is regarded as a potential means to efficiently capture CO2 at the place of its origin in a post-combustion process. …

A hybrid absorption–adsorption method to efficiently capture carbon

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H. Liu, B. Liu, L.-C. Lin, G. Chen, Y. Wu, J. Wang, X. Gao, Y. Lv, Y. Pan, X. Zhang, X. Zhang, L. Yang, C. Sun, B. Smit, and W. Wang, A hybrid absorption–adsorption method to efficiently capture carbon Nat. Commun. 5, 5147 (2014) http://dx.doi.org/10.1038/ncomms6147

Abstract Removal of ​carbon dioxide is an essential step in many energy-related processes. Here we report a novel slurry concept that combines specific advantages of metal-organic frameworks, ion liquids, amines and membranes by suspending zeolitic imidazolate framework-8 in glycol-2-methylimidazole solution. …

In silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species

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R. L. Martin, C. M. Simon, B. Medasani, D. K. Britt, B. Smit, and M. Haranczyk, In silico Design of Three-Dimensional Porous Covalent Organic Frameworks via Known Synthesis Routes and Commercially Available Species J. Phys. Chem. C., 118 (41), 23790–23802 (2014)   http://dx.doi.org/10.1021/jp507152j

Abstract Covalent organic frameworks (COFs) are a class of advanced nano-porous polymeric materials which combine the crystallinity of metal-organic frameworks (MOFs) with the stability and potentially low-cost organic chemistry of porous polymer networks (PPNs). …

Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn)

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W. Queen, M. Hudson, E. Bloch, J. A. Mason, M. Gonzalez, J. Lee, D. Gygi, J. Howe, K. Lee, T. Darwish, M. James, V. K. Peterson, S. Teat, B. Smit, J. Neaton, J. R. Long, and C. M. Brown, Comprehensive study of carbon dioxide adsorption in the metal-organic frameworks M2(dobdc) (M = Mg, Mn, Fe, Co, Ni, Cu, Zn), Chem. Sci. 5, 4569-4581 (2014) http://dx.doi.org/10.1039/C4SC02064B

Abstract: Analysis of the CO2 adsorption properties of a well-known series of metal-organic frameworks M2(dobdc) (dobdc4−= 2,5-dioxido-1,4-benzenedicarboxylate; M = Mg, Mn, Fe, Co, Ni, Cu, and Zn) is carried out in tandem with in-situ structural studies to identify the host-guest interactions that lead to significant differences in isosteric heats of CO2 adsorption. …

Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations

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E. D. Bloch, M. R. Hudson, J. A. Mason, S. Chavan, V. Crocellà, J. D. Howe, K. Lee, A. L. Dzubak, W. L. Queen, J. M. Zadrozny, S. J. Geier, L.-C. Lin, L. Gagliardi, B. Smit, J. B. Neaton, S. Bordiga, C. M. Brown, and J. R. Long, Reversible CO Binding Enables Tunable CO/H2 and CO/N2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations J. Am. Chem. Soc. 136(30), 10752 (2014) http://dx.doi.org/10.1021/ja505318p


Abstract: 

Redox chemistry and metal–insulator transitions intertwined in a nano-porous material

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S. N. Maximoff and B. Smit, Redox chemistry and metal–insulator transitions intertwined in a nano-porous material Nat Commun 5, 4032 (2014) http://dx.doi.org/10.1038/ncomms5032


Abstract: Metal-organic frameworks are nano-porous adsorbents of relevance to gas separation and catalysis, and separation of oxygen from air is essential to diverse industrial applications. The ferrous salt of 2,5-dihydroxy-terephthalic acid, a metal-organic framework of the MOF74 family, can selectively adsorb oxygen in a manner that defies the classical picture: adsorption sites either do or do not share electrons over a long range. …

Small scale membrane mechanics

P. Rangamani, A. Benjamini, A. Agrawal, B. Smit, D. Steigmann, and G. Oster, Small scale membrane mechanics Biomech Model Mechanobiol 13 (4), 697 (2014) http://dx.doi.org/10.1007/s10237-013-0528-6


Abstract

Large scale changes to lipid bilayer shapes are well represented by the Helfrich model. However, there are membrane processes that take place at smaller length scales that this model cannot address. In this work, we present a one-dimensional continuum model that captures the mechanics of the lipid bilayer membrane at the length scale of the lipids themselves. …

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

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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. 118 (23), 12230 (2014) 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 2019