2023
|
 | Young, John; Mcilwaine, Fergus; Smit, Berend; Garcia, Susana; van der Spek, Mijndert Process-informed adsorbent design guidelines for direct air capture Journal Article In: Chemical Engineering Journal, vol. 456, 2023. @article{nokey,
title = {Process-informed adsorbent design guidelines for direct air capture},
author = {John Young and Fergus Mcilwaine and Berend Smit and Susana Garcia and Mijndert van der Spek},
doi = {https://doi.org/10.1016/j.cej.2022.141035},
year = {2023},
date = {2023-01-15},
journal = {Chemical Engineering Journal},
volume = {456},
abstract = {Direct air capture using solid adsorbents is a proven technology critical to reducing our net greenhouse gas emissions to zero and beyond. Currently, academic research into the technology mainly focuses on the development of new adsorbents. However, there is a discord between the adsorbent design and process performance. Many materials scientists focus on maximising metrics such as the CO2 capacity of their adsorbent. Here, we combine detailed process modelling, machine learning, and extensive global sensitivity analysis, which entails varying all of the model parameters together, on a direct air capture process to show that the dry CO2 adsorption capacity does not influence process performance for an amine-functionalised adsorbent operating in a temperature vacuum swing adsorption (TVSA) process, while it is important in a steam-assisted TVSA (S-TVSA) process. In fact, adsorption kinetics, density, and thermal conductivity are all critical attributes to obtaining a low energy penalty and reduced costs. The analysis also highlights the importance of heat transfer, directing process engineers to (alternative) adsorber designs that maximise this. By an in-depth evaluation of how process performance indicators are affected by materials properties and process operating parameters, this work provides guidance to both material scientists and process engineers towards the design of a “unicorn adsorbent” and intensified DAC processes. This will improve the performance of solid adsorbent direct air capture and help drive down the costs of this vital technology to avert the worst impacts of climate change.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Direct air capture using solid adsorbents is a proven technology critical to reducing our net greenhouse gas emissions to zero and beyond. Currently, academic research into the technology mainly focuses on the development of new adsorbents. However, there is a discord between the adsorbent design and process performance. Many materials scientists focus on maximising metrics such as the CO2 capacity of their adsorbent. Here, we combine detailed process modelling, machine learning, and extensive global sensitivity analysis, which entails varying all of the model parameters together, on a direct air capture process to show that the dry CO2 adsorption capacity does not influence process performance for an amine-functionalised adsorbent operating in a temperature vacuum swing adsorption (TVSA) process, while it is important in a steam-assisted TVSA (S-TVSA) process. In fact, adsorption kinetics, density, and thermal conductivity are all critical attributes to obtaining a low energy penalty and reduced costs. The analysis also highlights the importance of heat transfer, directing process engineers to (alternative) adsorber designs that maximise this. By an in-depth evaluation of how process performance indicators are affected by materials properties and process operating parameters, this work provides guidance to both material scientists and process engineers towards the design of a “unicorn adsorbent” and intensified DAC processes. This will improve the performance of solid adsorbent direct air capture and help drive down the costs of this vital technology to avert the worst impacts of climate change. |
| Jablonka, Kevin; Charalambous, Charithea; Fernandez, Eva Sanchez; Wiechers, Georg; Monteiro, Juliana; Moser, Peter; Smit, Berend; Garcia, Susana Machine learning for industrial processes: Forecasting amine emissions from a carbon capture plant Journal Article In: Science Advances, vol. Vol 9, iss. Issue 1, 2023. @article{Jablonka2023,
title = {Machine learning for industrial processes: Forecasting amine emissions from a carbon capture plant},
author = {Kevin Jablonka and Charithea Charalambous AND Eva Sanchez Fernandez AND Georg Wiechers AND Juliana Monteiro AND Peter Moser AND Berend Smit AND Susana Garcia},
doi = {DOI: 10.1126/sciadv.adc9576},
year = {2023},
date = {2023-01-04},
urldate = {2023-01-04},
journal = {Science Advances},
volume = {Vol 9},
issue = {Issue 1},
abstract = {One of the main environmental impacts of amine-based carbon capture processes is the emission of the solvent into the atmosphere. To understand how these emissions are affected by the intermittent operation of a power plant, we performed stress tests on a plant operating with a mixture of two amines, 2-amino-2-methyl-1-propanol and piperazine (CESAR1). To forecast the emissions and model the impact of interventions, we developed a machine learning model. Our model showed that some interventions have opposite effects on the emissions of the components of the solvent. Thus, mitigation strategies required for capture plants operating on a single component solvent (e.g., monoethanolamine) need to be reconsidered if operated using a mixture of amines. Amine emissions from a solvent-based carbon capture plant are an example of a process that is too complex to be described by conventional process models. We, therefore, expect that our approach can be more generally applied.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
One of the main environmental impacts of amine-based carbon capture processes is the emission of the solvent into the atmosphere. To understand how these emissions are affected by the intermittent operation of a power plant, we performed stress tests on a plant operating with a mixture of two amines, 2-amino-2-methyl-1-propanol and piperazine (CESAR1). To forecast the emissions and model the impact of interventions, we developed a machine learning model. Our model showed that some interventions have opposite effects on the emissions of the components of the solvent. Thus, mitigation strategies required for capture plants operating on a single component solvent (e.g., monoethanolamine) need to be reconsidered if operated using a mixture of amines. Amine emissions from a solvent-based carbon capture plant are an example of a process that is too complex to be described by conventional process models. We, therefore, expect that our approach can be more generally applied. |
2022
|
 | Moosavi, Seyed Mohamad; Novotny, Balázs Álmos; Ongari, Daniele; Moubarak, Elias; Asgari, Mehrdad; Kadioglu, Özge; Charalambous, Charithea; Ortega-Guerrero, Andres; Farmahini, Amir H.; Sarkisov, Lev; Garcia, Susana; Noé, Frank; Smit, Berend A data-science approach to predict the heat capacity of nanoporous materials Journal Article In: nature materials, 2022. @article{Moosavi2022,
title = {A data-science approach to predict the heat capacity of nanoporous materials},
author = {Seyed Mohamad Moosavi and Balázs Álmos Novotny and Daniele Ongari and Elias Moubarak and Mehrdad Asgari and Özge Kadioglu and Charithea Charalambous and Andres Ortega-Guerrero and Amir H. Farmahini and Lev Sarkisov and Susana Garcia and Frank Noé and Berend Smit},
url = {https://www.nature.com/articles/s41563-022-01374-3},
doi = {https://doi.org/10.1038/s41563-022-01374-3},
year = {2022},
date = {2022-10-13},
urldate = {2022-10-13},
journal = {nature materials},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Mao, Haiyan; Tang, Jing; Day, Gregory S.; Peng, Yucan; Wang, Haoze; Xiao, Xin; Yang, Yufei; Jiang, Yuanwen; Chen, Shuo; Halat, David M.; Lund, Alicia; Lv, Xudong; Zhang, Wenbo; Yang, Chongqing; Lin, Zhou; Zhou, Hong-Cai; Pines, Alexander; Cui, Yi; Reimer, Jeffrey A. A scalable solid-state nanoporous network with atomic-level interaction design for carbon dioxide capture Journal Article In: SCIENCE ADVANCES, vol. 8, iss. 31, 2022. @article{Mao2022,
title = {A scalable solid-state nanoporous network with atomic-level interaction design for carbon dioxide capture},
author = {Haiyan Mao and Jing Tang and Gregory S. Day and Yucan Peng and Haoze Wang and Xin Xiao and Yufei Yang and
Yuanwen Jiang and Shuo Chen and David M. Halat and Alicia Lund and Xudong Lv and Wenbo Zhang and
Chongqing Yang and Zhou Lin and Hong-Cai Zhou and Alexander Pines and Yi Cui and Jeffrey A. Reimer},
doi = {DOI: 10.1126/sciadv.abo6849},
year = {2022},
date = {2022-08-03},
journal = {SCIENCE ADVANCES},
volume = {8},
issue = {31},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Qiu, Yang; Lamers, Patrick; Daioglou, Vassilis; McQueen, Noah; de Boer, Harmen-Sytze; Harmsen, Mathijs; Wilcox, Jennifer; Bardow, André; & Sangwon Suh, Environmental trade-offs of direct air capture technologies in climate change mitigation toward 2100 Journal Article In: Nature Communications, vol. 13, 2022. @article{nokey,
title = {Environmental trade-offs of direct air capture technologies in climate change mitigation toward 2100},
author = {Yang Qiu and Patrick Lamers and Vassilis Daioglou and Noah McQueen and Harmen-Sytze de Boer and
Mathijs Harmsen and Jennifer Wilcox and André Bardow and & Sangwon Suh},
doi = {https://doi.org/10.1038/s41467-022-31146-1},
year = {2022},
date = {2022-06-25},
urldate = {2022-06-25},
journal = {Nature Communications},
volume = {13},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
 | Reimer, Jeffrey A. A molecular perspective on carbon capture Journal Article In: Matter of Opinion, 2022. @article{Reimer2022,
title = {A molecular perspective on carbon capture},
author = {Jeffrey A. Reimer
},
doi = {https://doi.org/10.1016/j.matt.2022.04.005},
year = {2022},
date = {2022-04-22},
urldate = {2022-04-22},
journal = {Matter of Opinion},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Lund, Alicia; V., Manohara G.; Song, Ah-Young; Jablonka, Kevin Maik; Ireland, Christopher P.; Cheah, Li Anne; Smit, Berend; Garcia, Susana; Reimer, Jeffrey A. Characterization of Chemisorbed Species and Active Adsorption Sites in Mg−Al Mixed Metal Oxides for High-Temperature CO2 Capture Journal Article In: 2022. @article{Lund2022,
title = {Characterization of Chemisorbed Species and Active Adsorption Sites in Mg−Al Mixed Metal Oxides for High-Temperature CO2 Capture},
author = {Alicia Lund and Manohara G. V. and Ah-Young Song and Kevin Maik Jablonka and Christopher P. Ireland and Li Anne Cheah and Berend Smit and Susana Garcia and Jeffrey A. Reimer},
doi = {10.1021/acs.chemmater.1c03101},
year = {2022},
date = {2022-04-21},
urldate = {2022-04-21},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Ongari, D.; Talirz, L.; Jablonka, K. M.; Siderius, D. W.; Smit, B. Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal–Organic Frameworks Journal Article In: J. Chem. Eng. Data , 2022. @article{Ongari2022,
title = {Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal–Organic Frameworks },
author = {D. Ongari and L. Talirz and K. M. Jablonka and D. W. Siderius and B. Smit},
doi = {http://dx.doi.org/10.1021/acs.jced.1c00958},
year = {2022},
date = {2022-02-17},
urldate = {2022-02-17},
journal = {J. Chem. Eng. Data },
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
 | Hamdy, Louise B.; Gougsa, Abel; Chow, Wing Ying; Russell, James E.; Garcia-Diaz, Enrique; Kulakova, Viktoriia; Garcia, Susana; Barron, Andrew R.; Taddei, Marco; Andreoli, Enrico Overcoming mass transfer limitations in cross-linked polyethyleneimine-based adsorbents to enable selective CO2 capture at ambient temperature Journal Article In: Materials Advances, 2022. @article{nokey,
title = {Overcoming mass transfer limitations in cross-linked polyethyleneimine-based adsorbents to enable selective CO2 capture at ambient temperature},
author = {Louise B. Hamdy and Abel Gougsa and Wing Ying Chow and James E. Russell and Enrique Garcia-Diaz and Viktoriia Kulakova and Susana Garcia and Andrew R. Barron and Marco Taddei and Enrico Andreoli},
doi = {https://doi.org/10.1039/D1MA01072G},
year = {2022},
date = {2022-02-16},
urldate = {2022-02-16},
journal = {Materials Advances},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2021
|
| Majumdar, S.; Moosavi, S. M.; Jablonka, K. M.; Ongari, D.; Smit, B. Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening Journal Article In: ACS Appl. Mater. Interfaces, 2021. @article{Majumdar2021,
title = {Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening},
author = {S. Majumdar and S. M. Moosavi and K. M. Jablonka and D. Ongari and B. Smit},
doi = {https://doi.org/10.1021/acsami.1c16220},
year = {2021},
date = {2021-12-15},
urldate = {2021-12-15},
journal = {ACS Appl. Mater. Interfaces},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Charalambous, Charithea; Moubarak, Fergus Mcilwaineand Elias; Smit, Berend; Garcia, Susana Can we systematically screen millions of chemical structures for cost-effective carbon capture? Book Chapter In: 2021, ISSN: ISSN 2172 - 6094. @inbook{Charalambous2021,
title = {Can we systematically screen millions of chemical structures for cost-effective carbon capture?},
author = {Charithea Charalambous and Fergus Mcilwaineand Elias Moubarak and Berend Smit and Susana Garcia },
url = {https://prisma.hw.ac.uk/boletingec_061/},
issn = {ISSN 2172 - 6094},
year = {2021},
date = {2021-09-01},
urldate = {2021-09-01},
keywords = {},
pubstate = {published},
tppubtype = {inbook}
}
|
 | Young, John; García-Díez, Enrique; Garcia, Susana; van der Spek, Mijndert The impact of binary water–CO2 isotherm models on the optimal performance of sorbent-based direct air capture processes Journal Article In: Energy & Environmental Science, 2021. @article{Young2021b,
title = {The impact of binary water–CO2 isotherm models on the optimal performance of sorbent-based direct air capture processes},
author = {John Young and Enrique García-Díez and Susana Garcia and Mijndert van der Spek},
doi = {https://doi.org/10.1039/D1EE01272J},
year = {2021},
date = {2021-08-02},
journal = {Energy & Environmental Science},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Garcia, Susana The role of Carbon Capture, Utilization and Storage (CCUS) on the pathway to Net Zero greenhouse gas emissions: can we accelerate the transition to a low-carbon economy? Book Chapter In: vol. 60, no. 30-33, Bulletin of the Spanish Carbon Group, 2021, ISSN: 2172-6094. @inbook{Garcia2021b,
title = {The role of Carbon Capture, Utilization and Storage (CCUS) on the pathway to Net Zero greenhouse gas emissions: can we accelerate the transition to a low-carbon economy?},
author = {Susana Garcia },
url = {https://prisma.hw.ac.uk/boletingec_060/},
issn = {2172-6094},
year = {2021},
date = {2021-06-01},
urldate = {2021-06-01},
volume = {60},
number = {30-33},
publisher = {Bulletin of the Spanish Carbon Group},
keywords = {},
pubstate = {published},
tppubtype = {inbook}
}
|
| Manohara, G. V.; Norris, David; Maroto-Valer, M. Mercedes; Garcia, Susana Acetate intercalated Mg-Al layered double hydroxides (LDHs) through modified amide hydrolysis: A new route to synthesize novel mixed metal oxides (MMOs) for CO2 capture Journal Article In: Dalton Transactions, 2021. @article{Manohara2021,
title = {Acetate intercalated Mg-Al layered double hydroxides (LDHs) through modified amide hydrolysis: A new route to synthesize novel mixed metal oxides (MMOs) for CO2 capture},
author = {G. V. Manohara and David Norris and M. Mercedes Maroto-Valer and Susana Garcia },
url = {https://pubs.rsc.org/en/content/articlepdf/2021/DT/D1DT00602A?page=search},
year = {2021},
date = {2021-04-13},
journal = {Dalton Transactions},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
 | Rahimi, Mohammad; Moosavi, Seyed Mohamad; Smit, Berend; Hatton, T. Alan Toward smart carbon capture with machine learning Journal Article In: Cell Reports Physical Science, 2021. @article{Rahimi2021,
title = {Toward smart carbon capture with machine learning},
author = {Mohammad Rahimi and Seyed Mohamad Moosavi and Berend Smit and T. Alan Hatton},
doi = {DOI:https://doi.org/10.1016/j.xcrp.2021.100396},
year = {2021},
date = {2021-04-09},
journal = {Cell Reports Physical Science},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
 | Garcia, S.; Smit, B.; Reimer, J. A.; Anantharaman, R.; Bardow, A. Process-informed Design of Tailor-made Sorbent Materials for Energy Efficient Carbon Capture (PrISMa) Journal Article In: Proceedings of the 15th Greenhouse Gas Control Technologies Conference 15-18 March, 2021. @article{Garcia2021,
title = {Process-informed Design of Tailor-made Sorbent Materials for Energy Efficient Carbon Capture (PrISMa)},
author = {S. Garcia and B. Smit and J. A. Reimer and R. Anantharaman and A. Bardow},
doi = {http://dx.doi.org/10.2139/ssrn.3816458},
year = {2021},
date = {2021-03-15},
journal = {Proceedings of the 15th Greenhouse Gas Control Technologies Conference 15-18 March},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Riboldi, L.; Charalambous, C.; Moubarak, E.; Anantharaman, R.; Roussanaly, S.; C. Fu, B. Smit; Young, J.; der Spek, M. Van; Sanchez-Fernandez, E.; Ongari, D.; Majumdar, S.; García-Díez, E.; Kulakova, V.; Garcia, S. Advanced methodology for screening of novel adsorption materials for cost-efficient CO2 capture Conference 2021. @conference{Riboldi2021,
title = {Advanced methodology for screening of novel adsorption materials for cost-efficient CO2 capture},
author = {L. Riboldi and C. Charalambous and E. Moubarak and R. Anantharaman and S. Roussanaly and C. Fu, B. Smit and J. Young and M. Van der Spek and E. Sanchez-Fernandez and D. Ongari and S. Majumdar and E. García-Díez and V. Kulakova and S. Garcia},
doi = {http://dx.doi.org/10.2139/ssrn.3815636},
year = {2021},
date = {2021-03-15},
journal = {Proceedings of the 15th Greenhouse Gas Control Technologies Conference 15-18 March},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
|
| Young, J.; García-Díez, E.; Garcia, S.; Ireland, C.; Smit, B.; van der Spek, M. Investigating H2O and CO2 co-adsorption on amine-functionalised solid sorbents for direct air capture Conference 2021. @conference{Young2021,
title = {Investigating H2O and CO2 co-adsorption on amine-functionalised solid sorbents for direct air capture},
author = {J. Young and E. García-Díez and S. Garcia and C. Ireland and B. Smit and M. van der Spek},
doi = {http://dx.doi.org/10.2139/ssrn.3814942},
year = {2021},
date = {2021-03-15},
journal = {Proceedings of the 15th Greenhouse Gas Control Technologies Conference 15-18 March},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
|
| Veerabhadrappa, Manohara Gudiyor; Maroto-Valer, M. Mercedes; Chen, Yuhang; Garcia*, Susana Layered Double Hydroxides-Based Mixed Metal Oxides: Development of Novel Structured Sorbents for CO2 Capture Applications Journal Article In: ACS Applied Materials and Interfaces, vol. 13, no. 10, pp. 11805–11813, 2021. @article{Veerabhadrappa2021,
title = {Layered Double Hydroxides-Based Mixed Metal Oxides: Development of Novel Structured Sorbents for CO2 Capture Applications},
author = {Manohara Gudiyor Veerabhadrappa and M. Mercedes Maroto-Valer and Yuhang Chen and Susana Garcia*},
url = {https://pubs.acs.org/doi/10.1021/acsami.0c20457},
doi = {https://doi.org/10.1021/acsami.0c20457},
year = {2021},
date = {2021-03-03},
journal = {ACS Applied Materials and Interfaces},
volume = {13},
number = {10},
pages = {11805–11813},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
| Moser, Peter; Wiechers, Georg; Schmidt, Sandra; Monteiro, Juliana Garcia Moretz-Sohn; Goetheer, Earl; Charalambous, Charithea; Saleh, Ahmed; van der Spek, Mijndert; Garcia, Susana ALIGN-CCUS: Results of the 18-month test with aqueous AMP/PZ solvent at the pilot plant at Niederaussem – solvent management, emissions and dynamic behavior Journal Article In: International Journal of Greenhouse Gas Control, vol. 109, 2021. @article{Moser2021,
title = {ALIGN-CCUS: Results of the 18-month test with aqueous AMP/PZ solvent at the pilot plant at Niederaussem – solvent management, emissions and dynamic behavior},
author = {Peter Moser and Georg Wiechers and Sandra Schmidt and Juliana Garcia Moretz-Sohn Monteiro and Earl Goetheer and Charithea Charalambous and Ahmed Saleh and Mijndert van der Spek and Susana Garcia },
doi = {https://doi.org/10.1016/j.ijggc.2021.103381},
year = {2021},
date = {2021-02-13},
journal = {International Journal of Greenhouse Gas Control},
volume = {109},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
 | G.V., Manohara; Maroto-Valer, M. Mercedes; Garcia, Susana Binder free novel synthesis of structured hybrid mixed metal oxides (MMOs) for high temperature CO2 capture Journal Article In: Chemical Engineering Journal , vol. Volume 415, 2021. @article{G.V.2021,
title = {Binder free novel synthesis of structured hybrid mixed metal oxides (MMOs) for high temperature CO2 capture},
author = {Manohara G.V. and M. Mercedes Maroto-Valer and Susana Garcia},
doi = {https://doi.org/10.1016/j.cej.2021.128881},
year = {2021},
date = {2021-02-11},
journal = {Chemical Engineering Journal },
volume = {Volume 415},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
 | Jablonka, Kevin Maik; Mcilwaine, Fergus; Garcia, Susana; Smit, Berend; Yoo, Brian A reproducibility study of "Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space" Miscellaneous 2021. @misc{Jablonka2021b,
title = {A reproducibility study of "Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space"},
author = {Kevin Maik Jablonka and Fergus Mcilwaine and Susana Garcia and Berend Smit and Brian Yoo},
doi = {https://arxiv.org/abs/2102.00700},
year = {2021},
date = {2021-02-10},
keywords = {},
pubstate = {published},
tppubtype = {misc}
}
|
2020
|
 | Jablonka, Kevin M; Moosavi, Seyed M; Asgari, Mehrdad; Ireland, Christopher; Patiny, Luc; Smit, Berend A data-driven perspective on the colours of metal–organic frameworks Journal Article In: Chemical Science - the Royal Society of Chemistry, 2020. @article{Jablonka2020,
title = {A data-driven perspective on the colours of metal–organic frameworks},
author = {Kevin M Jablonka and Seyed M Moosavi and Mehrdad Asgari and
Christopher Ireland and Luc Patiny and Berend Smit },
doi = {https://doi.org/10.1039/D0SC05337F},
year = {2020},
date = {2020-12-28},
journal = {Chemical Science - the Royal Society of Chemistry},
abstract = {Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is often used to assess the success of a synthesis. However, predicting the colour of a material based on its structure is challenging. In this work, we leverage subjective and categorical human assignments of colours to build a model that can predict the colour of compounds on a continuous scale. In the process of developing the model, we also uncover inadequacies in current reporting mechanisms. For example, we show that the majority of colour assignments are subject to perceptive spread that would not comply with common printing standards. To remedy this, we suggest and implement an alternative way of reporting colour—and chemical data in general. All data is captured in an objective, and standardised, form in an electronic lab notebook and subsequently automatically exported to a repository in open formats, from where it can be interactively explored by other researchers. We envision this to be key for a data-driven approach to chemical research.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Colour is at the core of chemistry and has been fascinating humans since ancient times. It is also a key descriptor of optoelectronic properties of materials and is often used to assess the success of a synthesis. However, predicting the colour of a material based on its structure is challenging. In this work, we leverage subjective and categorical human assignments of colours to build a model that can predict the colour of compounds on a continuous scale. In the process of developing the model, we also uncover inadequacies in current reporting mechanisms. For example, we show that the majority of colour assignments are subject to perceptive spread that would not comply with common printing standards. To remedy this, we suggest and implement an alternative way of reporting colour—and chemical data in general. All data is captured in an objective, and standardised, form in an electronic lab notebook and subsequently automatically exported to a repository in open formats, from where it can be interactively explored by other researchers. We envision this to be key for a data-driven approach to chemical research. |
| Charalambous, C.; Moubarak, E.; Young, J.; Sanchez-Fernandez, E.; Moosavi, S. M.; Majumdar, S.; van der Spek, M.; Smit, B.; Garcia, S. CO2 Recovery from Ultra-Dilute Streams: Bridging a Novel Temperature Vacuum Swing Adsorption Model with Materials Screening Conference AIChE Annual Meeting 2020. @conference{Charalambous2020,
title = {CO2 Recovery from Ultra-Dilute Streams: Bridging a Novel Temperature Vacuum Swing Adsorption Model with Materials Screening},
author = {C. Charalambous and E. Moubarak and J. Young and E. Sanchez-Fernandez and S. M. Moosavi and S. Majumdar and M. van der Spek and B. Smit and S. Garcia},
url = {https://www.youtube.com/watch?v=EOcRiiGFzFA&feature=emb_logo
},
year = {2020},
date = {2020-11-19},
organization = {AIChE Annual Meeting},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
|
| Garcia, Susana; Smit, Berend; Reimer, Jeffery. A.; Anantharaman, Rahul; Sanchez-Fernandez, Eva Integrating process design and materials genomics for energy efficient adsorption-based capture technologies Conference AIChE Annual Meeting 2020. @conference{Garcia2020,
title = {Integrating process design and materials genomics for energy efficient adsorption-based capture technologies},
author = {Susana Garcia and Berend Smit and Jeffery. A. Reimer and Rahul Anantharaman and Eva Sanchez-Fernandez},
url = {https://www.youtube.com/watch?v=mScyPlXUsoY&feature=youtu.be
},
year = {2020},
date = {2020-11-17},
organization = {AIChE Annual Meeting},
keywords = {},
pubstate = {published},
tppubtype = {conference}
}
|
 | Moosavi, Seyed M; Jablonka, Kevin M; Smit, Berend The Role of Machine Learning in the Understanding and Design of Materials Journal Article In: Journal of the American Chemical Society , 2020. @article{Moosavi2020b,
title = {The Role of Machine Learning in the Understanding and Design of Materials},
author = {Seyed M Moosavi and Kevin M Jablonka and Berend Smit},
url = {https://pubs.acs.org/doi/10.1021/jacs.0c09105},
doi = {https://doi.org/10.1021/jacs.0c09105},
year = {2020},
date = {2020-11-10},
urldate = {2020-11-10},
journal = {Journal of the American Chemical Society },
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
 | Ongari, Daniele; Talirz, Leopold; Smit, Berend Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution Journal Article In: ACS Central Science, 2020. @article{Ongari2020,
title = {Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution},
author = {Daniele Ongari and Leopold Talirz and Berend Smit},
doi = {DOI: 10.1021/acscentsci.0c00988},
year = {2020},
date = {2020-10-02},
journal = {ACS Central Science},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
 | Smit, Berend; Garcia, Susana Carbon capture and storage: making fossil fuels great again? Journal Article In: Europhysics News, vol. 51, no. 2, pp. 20-22, 2020. @article{Smit2020,
title = {Carbon capture and storage: making fossil fuels great again?},
author = {Berend Smit and Susana Garcia},
url = {https://www.europhysicsnews.org/articles/epn/abs/2020/02/epn2020512p20/epn2020512p20.html},
doi = {https://doi.org/10.1051/epn/2020203},
year = {2020},
date = {2020-04-28},
journal = {Europhysics News},
volume = {51},
number = {2},
pages = {20-22},
abstract = {At present, Carbon Capture and Storage, in which CO2 is captured from flue gasses and stored in geological formations, is one of the technologies to reduce CO2 emissions associated with the use of fossil fuels. Are there some good arguments to continue to invest in fossil fuels, a technology of yesterday?},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
At present, Carbon Capture and Storage, in which CO2 is captured from flue gasses and stored in geological formations, is one of the technologies to reduce CO2 emissions associated with the use of fossil fuels. Are there some good arguments to continue to invest in fossil fuels, a technology of yesterday? |
 | Fernández, José R.; Garcia, Susana; Sanz-Pérez, Eloy S. CO2 Capture and Utilization Editorial Journal Article In: Industrial & Engineering Chemistry Research, vol. 59, no. 15, pp. 6767-6772, 2020. @article{Fernández2020,
title = {CO2 Capture and Utilization Editorial},
author = { José R. Fernández and Susana Garcia and Eloy S. Sanz-Pérez},
url = {https://pubs.acs.org/doi/abs/10.1021/acs.iecr.0c01643},
doi = {https://doi.org/10.1021/acs.iecr.0c01643},
year = {2020},
date = {2020-04-15},
journal = {Industrial & Engineering Chemistry Research},
volume = {59},
number = {15},
pages = {6767-6772},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
|
2019
|
 | Boyd, Peter G.; Chidambaram, Arunraj; García-Díez, Enrique; Ireland, Christopher P.; Daff, Thomas D.; Bounds, Richard; Gładysiak, Andrzej; Schouwink, Pascal; Moosavi, Seyed Mohamad; Maroto-Valer, M. Mercedes; Reimer, Jeffrey A.; Navarro, Jorge A. R.; Woo, Tom K.; Garcia, Susana; Stylianou, Kyriakos C.; Smit, Berend Data-driven design of metal–organic frameworks for wet flue gas CO2 capture Journal Article In: Nature, vol. 579, pp. 253-256, 2019. @article{Boyd2019,
title = {Data-driven design of metal–organic frameworks for wet flue gas CO2 capture},
author = {Peter G. Boyd and Arunraj Chidambaram and Enrique García-Díez and Christopher P. Ireland and Thomas D. Daff and Richard Bounds and Andrzej Gładysiak and Pascal Schouwink and Seyed Mohamad Moosavi and M. Mercedes Maroto-Valer and Jeffrey A. Reimer and Jorge A. R. Navarro and Tom K. Woo and Susana Garcia and Kyriakos C. Stylianou and Berend Smit},
url = {https://www.nature.com/articles/s41586-019-1798-7},
doi = {http://dx.doi.org/10.1038/s41586-019-1798-7},
year = {2019},
date = {2019-12-11},
journal = {Nature},
volume = {579},
pages = {253-256},
abstract = {Limiting the increase of CO2 in the atmosphere is one of the largest challenges of our generation1. Because carbon capture and storage is one of the few viable technologies that can mitigate current CO2 emissions2, much effort is focused on developing solid adsorbents that can efficiently capture CO2 from flue gases emitted from anthropogenic sources3. One class of materials that has attracted considerable interest in this context is metal–organic frameworks (MOFs), in which the careful combination of organic ligands with metal-ion nodes can, in principle, give rise to innumerable structurally and chemically distinct nanoporous MOFs. However, many MOFs that are optimized for the separation of CO2 from nitrogen4,5,6,7 do not perform well when using realistic flue gas that contains water, because water competes with CO2 for the same adsorption sites and thereby causes the materials to lose their selectivity. Although flue gases can be dried, this renders the capture process prohibitively expensive8,9. Here we show that data mining of a computational screening library of over 300,000 MOFs can identify different classes of strong CO2-binding sites—which we term ‘adsorbaphores’—that endow MOFs with CO2/N2 selectivity that persists in wet flue gases. We subsequently synthesized two water-stable MOFs containing the most hydrophobic adsorbaphore, and found that their carbon-capture performance is not affected by water and outperforms that of some commercial materials. Testing the performance of these MOFs in an industrial setting and consideration of the full capture process—including the targeted CO2 sink, such as geological storage or serving as a carbon source for the chemical industry—will be necessary to identify the optimal separation material.},
keywords = {},
pubstate = {published},
tppubtype = {article}
}
Limiting the increase of CO2 in the atmosphere is one of the largest challenges of our generation1. Because carbon capture and storage is one of the few viable technologies that can mitigate current CO2 emissions2, much effort is focused on developing solid adsorbents that can efficiently capture CO2 from flue gases emitted from anthropogenic sources3. One class of materials that has attracted considerable interest in this context is metal–organic frameworks (MOFs), in which the careful combination of organic ligands with metal-ion nodes can, in principle, give rise to innumerable structurally and chemically distinct nanoporous MOFs. However, many MOFs that are optimized for the separation of CO2 from nitrogen4,5,6,7 do not perform well when using realistic flue gas that contains water, because water competes with CO2 for the same adsorption sites and thereby causes the materials to lose their selectivity. Although flue gases can be dried, this renders the capture process prohibitively expensive8,9. Here we show that data mining of a computational screening library of over 300,000 MOFs can identify different classes of strong CO2-binding sites—which we term ‘adsorbaphores’—that endow MOFs with CO2/N2 selectivity that persists in wet flue gases. We subsequently synthesized two water-stable MOFs containing the most hydrophobic adsorbaphore, and found that their carbon-capture performance is not affected by water and outperforms that of some commercial materials. Testing the performance of these MOFs in an industrial setting and consideration of the full capture process—including the targeted CO2 sink, such as geological storage or serving as a carbon source for the chemical industry—will be necessary to identify the optimal separation material. |
