Aran Lamaire

Voluntary staff
Aran.Lamaire@UGent.be
+32 (0)9 264 65 61
​​​​​Tech Lane Ghent Science Park, Campus Ardoyen
Technologiepark 46, 9052 Zwijnaarde, Belgium
Office n°023

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A1 Publications

Published

2024

Water motifs in zirconium metal-organic frameworks induced by nanoconfinement and hydrophilic adsorption sites , A. Lamaire, J. Wieme, S. Vandenhaute, R. Goeminne, S.M.J. Rogge, V. Van Speybroeck , Nature Communications , 15, 9997 , 2024 , IF: 14.7 , 8/134 [Q1]
Unraveling the Mechanisms of Zirconium Metal–Organic Frameworks-Based Mixed-Matrix Membranes Preventing Polysulfide Shuttling , W. Lu, Z. Pang, A. Lamaire, F. Liu, S.Dai, M. L. Pinto, R. Demir-Cakan, K. O. Tan, V. Van Speybroeck, V. Pimenta, C. Serre , Small Science , 4, 2300339 , 2024 , IF: 12.7 , 83/424 [Q1]

2023

Quantum tunneling rotor as a sensitive atomistic probe of guests in a metal-organic framework , K. Titov, M.R. Ryder, A. Lamaire, Z. Zeng, A.K. Chaudhari, J. Taylor, E.M. Mahdi, S.M.J. Rogge, S. Mukhopadhyay, S. Rudić, V. Van Speybroeck, F. Fernandez-Alonso, J.-C. Tan , Physical Review Materials , 7, 073402 , 2023 , IF: 3.4 , 173/342 [Q3]
Nuclear quantum effects on zeolite proton hopping kinetics explored with machine learning potentials and path integral molecular dynamics , M. Bocus, R. Goeminne, A. Lamaire, M. Cools-Ceuppens, T. Verstraelen, V. Van Speybroeck , Nature Communications , 14, 1008 , 2023 , IF: 17.694 , 6/74 [Q1]
Quantum free energy profiles for molecular proton transfers , A. Lamaire, M. Cools-Ceuppens, M. Bocus, T. Verstraelen, V. Van Speybroeck , Journal of Chemical Theory and Computation , 19, 1, 18–24 , 2023 , IF: 6.578 , 7/36 [Q1]

2022

Truly combining the advantages of polymeric and zeolite membranes for gas separations , X. Tan, S. Robijns, R. Thür, Q. Ke, N. De Witte, A. Lamaire, Y. Li, I. Aslam, D. Van Havere, T. Donckels, T. Van Assche, V. Van Speybroeck, M. Dusselier, I. Vankelecom , Science , 378, 1189-1194 , 2022 , IF: 63.832 , 2/74 [Q1]
How Reproducible are Surface Areas Calculated from the BET Equation? , J.W.M. Osterrieth, J. Rampersad, D. Madden, N. Rampal, L. Skoric, B. Connolly, M.D. Allendorf, V. Stavila, J.L Snider, R. Ameloot, J. Marreiros, C. Ania, D. Azevedo, E. Vilarrasa-Garcia, B.F. Santos, X.-H. Bu, Z. Chang, H. Bunzen, N.R. Champness, S.L. Griffin, B. Cheng, R.-B. Lin, B. Coasne, S. Cohen, J.C. Moreton, Y.J. Colón, L. Chen, R. Clowes, F.-X. Coudert, Y. Cui, B. Hou, D.M. D'Alessandro, P.W. Doheny, M. Dincă, C. Sun, C. Doonan, M.T. Huxley, J.D. Evans, P. Falcaro, R. Ricco, O. Farha, K.B. Idrees, T. Islamoglu, P. Feng, H. Yang, R.S. Forgan, D. Bara, S. Furukawa, E. Sanchez, J. Gascon, S. Telalović, S.K. Ghosh, S. Mukherjee, M.R. Hill, M.M. Sadiq, P. Horcajada, P. Salcedo-Abraira, K. Kaneko, R. Kukobat, J. Kenvin, S. Keskin, S. Kitagawa, K.-i. Otake, R.P. Lively, S.J.A. DeWitt, P.L. Llewellyn, B.V. Lotsch, S.T. Emmerling, A.M. Pütz, C. Martí-Gastaldo, N.M. Padial, J. García-Martínez, N. Linares, D. Maspoch, J.A. Suárez del Pino, P.Z. Moghadam, R. Oktavian, R.E. Morris, P.S. Wheatley, J. Navarro, C. Petit, D. Danaci, M.J. Rosseinsky, A.P. Katsoulidis, M. Schroeder, X. Han, S. Yang, C. Serre, G. Mouchaham, D.S. Sholl, R. Thyagarajan, D. Siderius, R.Q. Snurr, R.B. Goncalves, S. Telfer, S.J. Lee, V.P. Ting, J.L. Rowlandson, T. Uemura, T. Iiyuka, M.A. van der Veen, D. Rega, V. Van Speybroeck, S.M.J. Rogge, A. Lamaire, K.S. Walton, L.W. Bingel, S. Wuttke, J. Andreo, O. Yaghi, B. Zhang, C.T. Yavuz, T.S. Nguyen, F. Zamora, C. Montoro, H. Zhou, A. Kirchon, D. Fairen-Jimenez , Advanced Materials , 34, 27, 2201502 , 2022 , IF: 29.4 , 8/342 [Q1]

2021

Correlating MOF-808 parameters with mixed-matrix membrane (MMM) CO2 permeation for a more rational MMM development , R. Thür, D. Van Havere, N. Van Velthoven, S. Smolders, A. Lamaire, J. Wieme, V. Van Speybroeck, D. De Vos, I. Vankelecom , Journal of Materials Chemistry A , 9 (21), 12782-12796 , 2021 , IF: 14.511 , 9/119 [Q1]
High-rate nanofluidic energy absorption in porous zeolitic frameworks , Y. Sun, S.M.J. Rogge, A. Lamaire, S. Vandenbrande, J. Wieme, C.R. Siviour, V. Van Speybroeck, J.-C. Tan , Nature Materials , 20 (7), 1015–1023 , 2021 , IF: 47.656 , 1/163 [Q1]
Atomistic insight in the flexibility and heat transport properties of the stimuli-responsive metal-organic framework MIL-53(Al) for water-adsorption applications using molecular simulations , A. Lamaire, J. Wieme, A.E.J. Hoffman, V. Van Speybroeck , Faraday Discussions , 225, 301-323 , 2021 , IF: 4.394 , 71/163 [Q2]

2019

Thermal Engineering of Metal-Organic Frameworks for Adsorption Applications: A Molecular Simulations Perspective , J. Wieme, S. Vandenbrande, A. Lamaire, V. Kapil, L. Vanduyfhuys, V. Van Speybroeck , ACS Applied Materials & Interfaces , 11 (42), 38697-38707 , 2019 , IF: 8.456 , 27/293 [Q1]
Modeling the structural and thermal properties of loaded metal-organic frameworks. An interplay of quantum and anharmonic fluctuations , V. Kapil, J. Wieme, S. Vandenbrande, A. Lamaire, V. Van Speybroeck, M. Ceriotti , Journal of Chemical Theory and Computation , 15 (5), 3237-3249 , 2019 , IF: 5.399 , 5/37 [Q1]
On the importance of anharmonicities and nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , A. Lamaire, J. Wieme, S.M.J. Rogge, M. Waroquier, V. Van Speybroeck , Journal of Chemical Physics , 150 (9), 094503 , 2019 , IF: 2.991 , 12/37 [Q2]

Other Publications

Dissertations

(D1) , A Computational Understanding of Nuclear Quantum Effects and the Structural Organisation of Confined Water in Nanoporous Materials , A. Lamaire , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 11/09/2024
(D2) , Introducing nuclear quantum effects in metal-organic frameworks via a colored-noise thermostat , A. Lamaire , Supervisor(s): Prof. Dr. ir. Veronique Van Speybroeck , 2017

Keynote / Plenary / Invited talks

Talks

2022 - 2024

Nuclear quantum effects in proton transfer reactions , A. Lamaire, M. Bocus, R. Goeminne, S. Vandenhaute, M. Cools-Ceuppens, T. Verstraelen, V. Van Speybroeck , Quantum2 on machine learning enhanced sampling , Lausanne, Switzerland , Wed, 29/11/2023 to Fri, 01/12/2023
The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials , M. Bocus, R. Goeminne, A. Lamaire, M. Cools-Ceuppens, T. Verstraelen, V. Van Speybroeck , NCCC XXIII , Noordwijkerhout,The Netherlands , Mon, 09/05/2022 to Wed, 11/05/2022

2021

Harder, better, faster, stronger: Designing hydrophobic cage-type materials as efficient high-rate shock absorbers , S.M.J. Rogge, Y. Sun, A. Lamaire, S. Vandenbrande, J. Wieme, C.R. Siviour, J.-C. Tan, V. Van Speybroeck , EuroMOF2021 , Online , Wed, 15/09/2021

2019

ZIF-8 as a high-impact shock absorber? Unraveling the anomalous high-rate water intrusion in ZIF-8 by simulation and experiment , S.M.J. Rogge, Y. Sun, A. Lamaire, S. Vandenbrande, J. Wieme, J.-C. Tan, V. Van Speybroeck , MMC , Oxford, United Kingdom , Tue, 18/06/2019

2018

Towards a molecular level understanding of chemical and physical phenomena in metal-organic frameworks , J. Wieme, C. Caratelli, R. Demuynck, A. De Vos, J. Hajek, A.E.J. Hoffman, A. Lamaire, K. Lejaeghere, S.M.J. Rogge, S. Vandenbrande, L. Vanduyfhuys, M. Waroquier, V. Van Speybroeck , Congrès français des MOFs , Paris, France , Wed, 16/05/2018 to Thu, 17/05/2018

Posters

2022 - 2024

Atomistic insight in the flexibility and heat transport properties of MIL-53(Al) for water-adsorption applications , A. Lamaire, J. Wieme, A. Hoffman, V. Van Speybroeck , MOF2022 , Dresden, Germany , Mon, 05/09/2022 to Tue, 06/09/2022
Computationally modelling hydrogen storage and transport in methane clathrates , A. Lamaire, S. Rogge, P. M. Mileo, M. Houlleberghs, E. Breynaert, J.A. Martens, V. Van Speybroeck , Hydrogen Research Event @ Advanced Engineering 2022 , Antwerp, Belgium , Thu, 12/05/2022

2021

Rationalizing the structural organisation of nanoconfined water by tuning the pore architecture of metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , EUROMOF2021 , Krakow (online) , Mon, 13/09/2021 to Wed, 15/09/2021

2019

Structural organisation of water in zirconium-based metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , EUROMOF 2019 , Paris, France , Mon, 28/10/2019
Structural organisation of water in zirconium-based metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Thu, 11/04/2019
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , MOFSIM2019 , Ghent, Belgium , Wed, 10/04/2019 to Fri, 12/04/2019

2018

Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , Ab initio Modeling in Solid State Chemistry , Torino, Italy , Wed, 05/09/2018
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , Path Integral Quantum Mechanics: From the Basics to the Latest Developments , Lausanne, Switzerland , Wed, 27/06/2018
Nuclear quantum effects in metal-organic frameworks , A. Lamaire, J. Wieme, S.M.J. Rogge, L. De Bruecker, V. Van Speybroeck , Solvay New Horizons Lectures in Chemistry , Zwijnaarde, Belgium , Fri, 01/06/2018
On the importance of NQEs in modelling the structural properties and thermal expansion of MOF-5 , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , MolSim 2018 , Amsterdam, The Netherlands , Thu, 11/01/2018

2017

On the importance of nuclear quantum effects in modelling the structural properties and thermal expansion of MOF-5 , A. Lamaire, J. Wieme, S.M.J. Rogge, V. Van Speybroeck , EUROMOF 2017 , Delft, The Netherlands , Mon, 30/10/2017

Funding