Publications by authors named "David Dubbeldam"

44Publications

Synthesis of Chiral MOF-74 Frameworks by Post-Synthetic Modification by Using an Amino Acid.

Chemistry 2020 May 27. Epub 2020 May 27.

Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098, XH, Amsterdam, The Netherlands.

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http://dx.doi.org/10.1002/chem.202002293DOI Listing
May 2020

Brick-CFCMC: Open Source Software for Monte Carlo Simulations of Phase and Reaction Equilibria Using the Continuous Fractional Component Method.

J Chem Inf Model 2020 Jun 21;60(6):2678-2682. Epub 2020 Apr 21.

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands.

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http://dx.doi.org/10.1021/acs.jcim.0c00334DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7312392PMC
June 2020

Multiple Free Energy Calculations from Single State Point Continuous Fractional Component Monte Carlo Simulation Using Umbrella Sampling.

J Chem Theory Comput 2020 Mar 12;16(3):1757-1767. Epub 2020 Feb 12.

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628 CB Delft, The Netherlands.

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http://dx.doi.org/10.1021/acs.jctc.9b01097DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7066647PMC
March 2020

In situ visualization of loading-dependent water effects in a stable metal-organic framework.

Nat Chem 2020 02 2;12(2):186-192. Epub 2019 Dec 2.

School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, Atlanta, GA, USA.

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http://dx.doi.org/10.1038/s41557-019-0374-yDOI Listing
February 2020

Water-Ethanol and Methanol-Ethanol Separations Using in Situ Confined Polymer Chains in a Metal-Organic Framework.

ACS Appl Mater Interfaces 2019 Nov 23;11(44):41383-41393. Epub 2019 Oct 23.

Van't Hoff Institute for Molecular Sciences , University of Amsterdam , Science Park 904 , 1098 XH Amsterdam , The Netherlands.

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http://dx.doi.org/10.1021/acsami.9b14367DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6838788PMC
November 2019

Efficient Separation of Ethanol-Methanol and Ethanol-Water Mixtures Using ZIF-8 Supported on a Hierarchical Porous Mixed-Oxide Substrate.

ACS Appl Mater Interfaces 2019 Jun 3;11(23):21126-21136. Epub 2019 Jun 3.

Van't Hoff Institute for Molecular Sciences , University of Amsterdam , Science Park 904 , 1098 XH Amsterdam , The Netherlands.

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http://dx.doi.org/10.1021/acsami.9b02325DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6567680PMC
June 2019

Polarizable Force Field for CO in M-MOF-74 Derived from Quantum Mechanics.

J Phys Chem C Nanomater Interfaces 2018 Oct 9;122(42):24488-24498. Epub 2018 Oct 9.

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands.

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http://dx.doi.org/10.1021/acs.jpcc.8b08639DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6369669PMC
October 2018

Potential of polarizable force fields for predicting the separation performance of small hydrocarbons in M-MOF-74.

Phys Chem Chem Phys 2018 Nov;20(45):28848-28859

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands.

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http://xlink.rsc.org/?DOI=C8CP05750H
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http://dx.doi.org/10.1039/c8cp05750hDOI Listing
November 2018

On flexible force fields for metal-organic frameworks: Recent developments and future prospects.

Wiley Interdiscip Rev Comput Mol Sci 2018 Jul-Aug;8(4):e1363. Epub 2018 Mar 25.

Van 't Hoff Institute for Molecular Sciences University of Amsterdam Amsterdam The Netherlands.

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http://dx.doi.org/10.1002/wcms.1363DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC6032946PMC
March 2018

Elucidating the Variable-Temperature Mechanical Properties of a Negative Thermal Expansion Metal-Organic Framework.

ACS Appl Mater Interfaces 2018 Jun 12;10(25):21079-21083. Epub 2018 Jun 12.

Sandia National Laboratories , 7011 East Avenue , Livermore , California 94551 , United States.

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http://dx.doi.org/10.1021/acsami.8b06604DOI Listing
June 2018

Absorption Refrigeration Cycles with Ammonia-Ionic Liquid Working Pairs Studied by Molecular Simulation.

Ind Eng Chem Res 2018 Apr 29;57(15):5442-5452. Epub 2018 Mar 29.

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology, Leeghwaterstraat 39, 2628CB Delft, The Netherlands.

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http://dx.doi.org/10.1021/acs.iecr.8b00442DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5937689PMC
April 2018

Mechanical Properties in Metal-Organic Frameworks: Emerging Opportunities and Challenges for Device Functionality and Technological Applications.

Adv Mater 2018 Sep 17;30(37):e1704124. Epub 2017 Nov 17.

Sandia National Laboratories, Livermore, CA, 94551, USA.

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http://dx.doi.org/10.1002/adma.201704124DOI Listing
September 2018

Efficient Application of Continuous Fractional Component Monte Carlo in the Reaction Ensemble.

J Chem Theory Comput 2017 Sep 7;13(9):4452-4466. Epub 2017 Aug 7.

Engineering Thermodynamics, Process and Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology , Leeghwaterstraat 39, 2628CB Delft, The Netherlands.

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http://dx.doi.org/10.1021/acs.jctc.7b00092DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5597954PMC
September 2017

Flexible Force Field Parameterization through Fitting on the Ab Initio-Derived Elastic Tensor.

J Chem Theory Comput 2017 Aug 19;13(8):3722-3730. Epub 2017 Jul 19.

Van 't Hoff Institute for Molecular Sciences, University of Amsterdam , Science Park 904, 1098 XH Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/acs.jctc.7b00310DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5550891PMC
August 2017

Behavior of the Enthalpy of Adsorption in Nanoporous Materials Close to Saturation Conditions.

J Chem Theory Comput 2017 Jul 9;13(7):3326-3339. Epub 2017 Jun 9.

Van 't Hoff Institute for Molecular Sciences, University of Amsterdam , Science Park 904, 1098XH Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/acs.jctc.6b01193DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5508337PMC
July 2017

Polarizable Force Fields for CO and CH Adsorption in M-MOF-74.

J Phys Chem C Nanomater Interfaces 2017 Mar 31;121(8):4659-4673. Epub 2017 Jan 31.

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology , Leeghwaterstraat 39, 2628CB Delft, The Netherlands.

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http://dx.doi.org/10.1021/acs.jpcc.6b12052DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5338003PMC
March 2017

Controlling Thermal Expansion: A Metal-Organic Frameworks Route.

Chem Mater 2016 11 25;28(22):8296-8304. Epub 2016 Oct 25.

Department of Physical, Chemical, and Natural Systems, Universidad Pablo de Olavide , Ctra. Utrera, km 1, 41013 Seville, Spain.

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http://dx.doi.org/10.1021/acs.chemmater.6b03457DOI Listing
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5295828PMC
November 2016

Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory.

Chemistry 2016 Dec 2;22(50):18045-18050. Epub 2016 Nov 2.

Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098X, Amsterdam, The Netherlands.

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http://doi.wiley.com/10.1002/chem.201603895
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http://dx.doi.org/10.1002/chem.201603895DOI Listing
December 2016

Direct Free Energy Calculation in the Continuous Fractional Component Gibbs Ensemble.

J Chem Theory Comput 2016 Apr 9;12(4):1481-90. Epub 2016 Mar 9.

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime and Materials Engineering, Delft University of Technology , Leeghwaterstraat 39, 2628CB Delft, The Netherlands.

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http://dx.doi.org/10.1021/acs.jctc.5b01230DOI Listing
April 2016

Understanding and solving disorder in the substitution pattern of amino functionalized MIL-47(V).

Dalton Trans 2016 Mar;45(10):4309-15

Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.

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http://dx.doi.org/10.1039/c5dt03399cDOI Listing
March 2016

Aqueous Solutions of Ionic Liquids: Microscopic Assembly.

Chemphyschem 2016 Feb 17;17(3):380-6. Epub 2015 Dec 17.

Department of Physical, Chemical and Natural Systems, Universidad Pablo de Olavide, Ctra. Utrera km 1., 41013, Seville, Spain.

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http://dx.doi.org/10.1002/cphc.201501022DOI Listing
February 2016

Simulating the reactions of CO2 in aqueous monoethanolamine solution by reaction ensemble Monte Carlo using the continuous fractional component method.

J Chem Theory Comput 2015 Jun;11(6):2661-9

Engineering Thermodynamics, Process & Energy Department, Faculty of Mechanical, Maritime, and Materials Engineering, Delft University of Technology , Leeghwaterstraat 39, 2628CB Delft, The Netherlands.

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http://dx.doi.org/10.1021/acs.jctc.5b00160DOI Listing
June 2015

Understanding DABCO Nanorotor Dynamics in Isostructural Metal-Organic Frameworks.

J Phys Chem Lett 2015 Mar 17;6(5):812-6. Epub 2015 Feb 17.

†School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, United States.

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http://dx.doi.org/10.1021/jz502653yDOI Listing
March 2015

Separation of Amyl Alcohol Isomers in ZIF-77.

Chemphyschem 2015 Sep 16;16(13):2735-2738. Epub 2015 Jul 16.

Department of Physical, Chemical and Natural Systems, University Pablo de Olavide, Ctra. Utrera, km. 1, 41013 Seville (Spain).

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http://dx.doi.org/10.1002/cphc.201500319DOI Listing
September 2015

Exploiting Large-Pore Metal-Organic Frameworks for Separations through Entropic Molecular Mechanisms.

Chemphyschem 2015 Jul 20;16(10):2046-67. Epub 2015 May 20.

Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098XH, Amsterdam (The Netherlands).

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http://doi.wiley.com/10.1002/cphc.201500195
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http://dx.doi.org/10.1002/cphc.201500195DOI Listing
July 2015

Entropic separation of styrene/ethylbenzene mixtures by exploitation of subtle differences in molecular configurations in ordered crystalline nanoporous adsorbents.

Langmuir 2015 Mar 20;31(12):3771-8. Epub 2015 Mar 20.

Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/acs.langmuir.5b00363DOI Listing
March 2015

Entropic separations of mixtures of aromatics by selective face-to-face molecular stacking in one-dimensional channels of metal-organic frameworks and zeolites.

Chemphyschem 2015 Feb 11;16(3):532-5. Epub 2014 Dec 11.

Van 't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam (The Netherlands).

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http://dx.doi.org/10.1002/cphc.201402819DOI Listing
February 2015

Enantioselective adsorption of ibuprofen and lysine in metal-organic frameworks.

Chem Commun (Camb) 2014 Sep;50(74):10849-52

University Pablo de Olavide, Ctra. Utrera km. 1, 41013 Seville, Spain.

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http://dx.doi.org/10.1039/c4cc03745fDOI Listing
September 2014

Separating xylene isomers by commensurate stacking of p-xylene within channels of MAF-X8.

Angew Chem Int Ed Engl 2014 Jul 10;53(30):7774-8. Epub 2014 Jun 10.

Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam (The Netherlands) http://molsim.chem.uva.nl.

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http://dx.doi.org/10.1002/anie.201402894DOI Listing
July 2014

A Comparison of Advanced Monte Carlo Methods for Open Systems: CFCMC vs CBMC.

J Chem Theory Comput 2014 Mar 14;10(3):942-52. Epub 2014 Feb 14.

Van't Hoff Institute for Molecular Sciences, University of Amsterdam , Science Park 904, 1098 XH Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/ct4009766DOI Listing
March 2014

Molecular-level insight into unusual low pressure CO2 affinity in pillared metal-organic frameworks.

J Am Chem Soc 2013 May 1;135(19):7172-80. Epub 2013 May 1.

School of Chemical and Biomolecular Engineering, Georgia Institute of Technology, 311 Ferst Drive NW, Atlanta, Georgia 30332, USA.

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http://dx.doi.org/10.1021/ja310770cDOI Listing
May 2013

Computer-assisted screening of ordered crystalline nanoporous adsorbents for separation of alkane isomers.

Angew Chem Int Ed Engl 2012 Nov 19;51(47):11867-71. Epub 2012 Oct 19.

Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands.

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http://dx.doi.org/10.1002/anie.201205040DOI Listing
November 2012

Simulation study on the adsorption properties of linear alkanes on closed nanotube bundles.

J Phys Chem B 2012 Aug 7;116(32):9812-9. Epub 2012 Aug 7.

Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan.

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http://pubs.acs.org/doi/10.1021/jp3039225
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http://dx.doi.org/10.1021/jp3039225DOI Listing
August 2012

Self-Diffusion of Chain Molecules in the Metal-Organic Framework IRMOF-1: Simulation and Experiment.

J Phys Chem Lett 2012 Apr 19;3(7):930-3. Epub 2012 Mar 19.

§BASF SE, GCC/PZ - M301, 67056 Ludwigshafen, Germany.

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http://dx.doi.org/10.1021/jz300141nDOI Listing
April 2012

Molecular simulation investigation into the performance of Cu-BTC metal-organic frameworks for carbon dioxide-methane separations.

Phys Chem Chem Phys 2011 Dec 13;13(45):20453-60. Epub 2011 Oct 13.

Department of Physical, Chemical, and Natural Systems, University Pablo de Olavide, Ctra. Utrera km. 1, 41013 Seville, Spain.

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http://dx.doi.org/10.1039/c1cp21761eDOI Listing
December 2011

Distance and angular holonomic constraints in molecular simulations.

J Chem Phys 2010 Jul;133(3):034114

Van't Hoff Institute for Molecular Sciences, University of Amsterdam, Nieuwe Achtergracht 166, Amsterdam, Noord-Holland 1018WV, The Netherlands.

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http://dx.doi.org/10.1063/1.3429610DOI Listing
July 2010

Enantioselective adsorption in achiral zeolites.

Angew Chem Int Ed Engl 2010 Apr;49(17):3010-3

Centrum voor Oppervlaktechemie en Katalyse, K.U. Leuven, Kasteelpark Arenberg 23, 3001 Leuven, Belgium.

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http://dx.doi.org/10.1002/anie.200906083DOI Listing
April 2010

Heats of adsorption for seven gases in three metal-organic frameworks: systematic comparison of experiment and simulation.

Langmuir 2009 Jul;25(13):7383-8

Université Lyon 1, CNRS, UMR 5256, IRCELYON, Institut de recherches sur la catalyse et l'environnement de Lyon, 2 avenue Albert Einstein, F-69626 Villeurbanne, France.

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http://dx.doi.org/10.1021/la900283tDOI Listing
July 2009

Separation and molecular-level segregation of complex alkane mixtures in metal-organic frameworks.

J Am Chem Soc 2008 Aug 24;130(33):10884-5. Epub 2008 Jul 24.

Department of Chemical and Biological Engineering, Northwestern University, Evanston, Illinois 60208, USA.

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http://dx.doi.org/10.1021/ja804039cDOI Listing
August 2008

Understanding inflections and steps in carbon dioxide adsorption isotherms in metal-organic frameworks.

J Am Chem Soc 2008 Jan 22;130(2):406-7. Epub 2007 Dec 22.

Department of Chemical Engineering, Kansas State University, 1005 Durland Hall, Manhattan, Kansas 66506, USA.

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http://dx.doi.org/10.1021/ja076595gDOI Listing
January 2008

Exceptional negative thermal expansion in isoreticular metal-organic frameworks.

Angew Chem Int Ed Engl 2007 ;46(24):4496-9

Chemical and Biological Engineering Department, Northwestern University, 2145 Sheridan Road, Evanston, IL 60208, USA.

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http://dx.doi.org/10.1002/anie.200700218DOI Listing
September 2007

A computational method to characterize framework aluminum in aluminosilicates.

Angew Chem Int Ed Engl 2007 ;46(1-2):276-8

Departamento Sistemas Físicos, Químicos y Naturales, Universidad Pablo de Olavide, Ctra. Utrera km. 1, 41013 Sevilla, Spain.

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http://doi.wiley.com/10.1002/anie.200603136
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http://dx.doi.org/10.1002/anie.200603136DOI Listing
February 2007

Understanding the role of sodium during adsorption: a force field for alkanes in sodium-exchanged faujasites.

J Am Chem Soc 2004 Sep;126(36):11377-86

Department of Chemical Engineering, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1021/ja0476056DOI Listing
September 2004

Understanding the window effect in zeolite catalysis.

Angew Chem Int Ed Engl 2003 Aug;42(31):3624-6

Department of Chemical Engineering, University of Amsterdam, Nieuwe Achtergracht 166, 1018 WV Amsterdam, The Netherlands.

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http://dx.doi.org/10.1002/anie.200351110DOI Listing
August 2003