2022

Environmental trade-offs of direct air capture technologies in climate change mitigation toward 2100

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.

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A molecular perspective on carbon capture

Reimer, Jeffrey A.

A molecular perspective on carbon capture Journal Article

In: Matter of Opinion, 2022.

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Characterization of Chemisorbed Species and Active Adsorption Sites in Mg−Al Mixed Metal Oxides for High-Temperature CO2 Capture

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.

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Data-Driven Matching of Experimental Crystal Structures and Gas Adsorption Isotherms of Metal–Organic Frameworks

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.

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Overcoming mass transfer limitations in cross-linked polyethyleneimine-based adsorbents to enable selective CO2 capture at ambient temperature

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.

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2021

Diversifying Databases of Metal Organic Frameworks for High-Throughput Computational Screening

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.

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Can we systematically screen millions of chemical structures for cost-effective carbon capture?

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.

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The impact of binary water–CO2 isotherm models on the optimal performance of sorbent-based direct air capture processes

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.

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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?

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.

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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

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.

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Toward smart carbon capture with machine learning

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.

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Process-informed Design of Tailor-made Sorbent Materials for Energy Efficient Carbon Capture (PrISMa)

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.

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Advanced methodology for screening of novel adsorption materials for cost-efficient CO2 capture

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.

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Investigating H2O and CO2 co-adsorption on amine-functionalised solid sorbents for direct air capture

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.

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Layered Double Hydroxides-Based Mixed Metal Oxides: Development of Novel Structured Sorbents for CO2 Capture Applications

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.

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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

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.

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Binder free novel synthesis of structured hybrid mixed metal oxides (MMOs) for high temperature CO2 capture

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.

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A reproducibility study of "Augmenting Genetic Algorithms with Deep Neural Networks for Exploring the Chemical Space"

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.

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2020

A data-driven perspective on the colours of metal–organic frameworks

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.

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CO2 Recovery from Ultra-Dilute Streams: Bridging a Novel Temperature Vacuum Swing Adsorption Model with Materials Screening

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.

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Integrating process design and materials genomics for energy efficient adsorption-based capture technologies

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.

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The Role of Machine Learning in the Understanding and Design of Materials

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.

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Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution

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.

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Carbon capture and storage: making fossil fuels great again?

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.

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CO2 Capture and Utilization Editorial

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.

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2019

Data-driven design of metal–organic frameworks for wet flue gas CO2 capture

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.

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