Molecular Systems Design & Engineering Blog

This year, our partners the Institution of Chemical Engineers (IChemE), jointly awarded their Junior Moulton Medal to two sets of recipients for their respective works, both published in MSDE. The Junior Moulton Medal is awarded to the early-career author, or authors, of the most meritorious papers published by IChemE in the last year.

One set of this year’s recipients are Luke Forster, Le Yu and Carmine D’Agostino from the University of Manchester for their paper “Tailoring morphology of hierarchical catalysts for tuning pore diffusion behaviour: a rational guideline exploiting bench-top pulsed-field gradient (PFG) nuclear magnetic resonance (NMR)”.

Luke Forster received his MChem at the University of Sheffield and is currently studying for a PhD in Chemical Engineering at the University of Manchester under the supervision of Dr. Carmine D’Agostino, working in the Catalysis & Porous Materials group. His current project involves the use of low-field NMR diffusion and relaxation measurements to investigate mass transport and adsorption processes in porous, surface functionalised catalytic materials in order to better explain their influence on catalytic activity and selectivity.

Carmine D’Agostino received his BEng and MEng in Chemical Engineering at the Universita’ di Napoli “Federico II” and a PhD in Chemical Engineering at the University of Cambridge under the supervision of Prof. Lynn Gladden. He is currently a Lecturer in Chemical Engineering at The University of Manchester, working in the Catalysis & Porous Materials group. His research interests focus on investigating diffusion, dynamics and adsorption of complex fluids and fluids within porous structures and catalysts using spectroscopic techniques, including high-field and low-field NMR. He received several awards, including the Young Scientist Award at the International Conference on Catalysis, the Reaction Chemistry & Engineering Emerging Investigator and a prestigious Junior Research Fellowship from Wolfson College, University of Cambridge.

Read their Junior Moulton Medal winning paper “Tailoring morphology of hierarchical catalysts for tuning pore diffusion behaviour: a rational guideline exploiting bench-top pulsed-field gradient (PFG) nuclear magnetic resonance (NMR)”. This article is part of our collection MSDE for the 2021 MSDE Symposium and all articles are FREE to read until 15 July.

Group leader Carmine D’Agostino has kindly answered some questions for us.

Your Moulton Medal winning paper focuses on tailoring textural properties of catalysts to tune their transport properties. In your opinion, what are the most important questions to be asked/answered in this field of research?

Catalyst design is crucial for enabling a large number of chemical processes. One aspect that is often overlooked, yet very important for the industrial applications of catalytic materials, is the ability to tune mass transport within the porous matrix of the catalyst and how this is related to the final morphology of the material, which is in turn related to the manufacturing process. Whilst this aspect is marginally discussed in the literature for laboratory scale catalysts, we noted that for catalysts prepared on an industrial scale not much was reported in this area.

In our work together with the company Haldor Topsøe, one of the key international players in catalyst manufacturing, we provide a clear relationship between catalyst preparation methods on a large scale, pore morphology and its effect on internal mass transport by diffusion, setting a rational guideline for tuning pore diffusivity by acting on the conditions used in the manufacturing process of catalytic materials, particularly important to industrial manufacturers. In addition, we do so using newly developed, bench-top NMR instruments, which unlike traditional and expensive high-field superconductive magnets, are much more affordable, compact and hence can easily be easily placed in industrial R&D labs.

What aspect of your work are you most excited about at the moment?

Low-field, bench-top NMR is a relatively new development in the area of NMR diffusion measurements and it is generally regarded as a tool with several limitations compared to high-field instruments. However, in our work we were able to show that these instruments are able to probe and quantify diffusion in industrially relevant samples, providing data of excellent quality. We are excited about demonstrating the ability of such instruments to reveal new insights into such complex industrial productions and we hope that our work will contribute to further develop the set of tools available in catalysis R&D labs, looking at aspects that have so far been overlooked, such as that of transport-morphology-synthesis relationship.

What do you find most challenging about your research?

As highlighted above, unlike conventional high-field NMR instruments, the use of low-field bench-top NMR presents some technical limitations. In addition, the use of real-world catalyst materials adds additional challenges as often these materials can contain impurities, which may affect the quality of the data and their interpretation. Hence, optimisation of experimental set-up and careful data analysis and interpretation need a particular attention.

In which upcoming conferences or events (online or in person) may our readers meet you?

We will be presenting this work online as a poster at the 15th International Conference on Materials Chemistry (12/07/21 – 15/07/21). Additionally, we will be giving presentations on this work at the 2021 MSDE Symposium for the RSC which will feature the Emerging Investigator community (17/06/21 – 18/06/21), which will be free to attend to all. Finally, we will be accepting our award at an online ceremony and webinar organised by the IChemE which is yet to have a date set and we will be giving a presentation of the award winning work there. We look forward to meeting as many people as possible and discussing this work with them!

Register before for FREE 3 June for the 2021 MSDE Symposium!

This year, our partners the Institution of Chemical Engineers (IChemE), jointly awarded their Junior Moulton Medal to two sets of recipients for their respective works, both published in MSDE. The Junior Moulton Medal is awarded to the early-career author, or authors, of the most meritorious papers published by IChemE in the last year.

One set of this year’s recipients are David Danaci, Mai Bui and Niall MacDowell from Imperial College London for their paper “Exploring the limits of absorption-based CO2 capture using MOFs with PVSA – from molecular design to process economics”.

David Danaci is a research associate at the Department of Chemical Engineering, Imperial College London. His research is a combination of experimental work (materials synthesis to pilot-scale), process modelling, and techno-economic analysis. He currently works on adsorption-based separations for CO₂ capture, and has previously investigated other applications including O₂ production, and natural gas sweetening. He also has experience with other gas separation technologies including physical and chemical absorption, and cryogenic distillation. He has also worked on heterogenous reaction processes including methanol and dimethyl ether production for CO₂ utilisation, and H₂ production via methane reforming. David is also a member of the Education Committee of the International Adsorption Society.

Mai Bui is a senior research associate in the Centre for Environmental Policy at Imperial College London and co-leads the Clean Fossil and Bioenergy Research Group with Professor Niall Mac Dowell. She has experience designing demonstration tests in pilot plants, operating and modelling CO₂ capture plants in Australia, the UK and Norway. Her research focuses on evaluating the potential of different CO₂ capture technologies in the context of power, industry and negative emission applications (e.g. bioenergy with CCS and direct air capture).

Niall MacDowell is a Professor in Energy Systems Engineering at Imperial College London. He is a Chartered Engineer, a Fellow of both the IChemE and the Royal Society of Chemistry. His research is focused on understanding the transition to a low carbon economy. Since receiving his PhD 2010, he has published more than 150 peer-reviewed scientific papers at the molecular, unit operation, integrated process, and system scales in this context. A full list of publications can be found here and he currently serves on the Advisory Board of Joule. Niall has more than a decade’s experience as a consultant to the public and private sectors. He has worked with a range of private sector energy companies, and has provided evidence to members of the Select Committee on Energy and Climate Change and has given advice to DECC/BEIS, the UK’s National Infrastructure Commission, the IEA, the IEAGHG the ETI and the JRC. Niall is a member of Total’s Scientific Advisory Board, was also a member of the US National Petroleum Council (NPC) CCUS Roadmap Team. Niall has been a member of the technical working group of the Zero Emissions Platform (ZEP), the Carbon Capture and Storage Association (CCSA) and from 2015 – 2019 served as the Secretary of the IChemE’s Energy Centre. Finally, Niall was awarded the Qatar Petroleum Prize for his PhD research in 2010 and the IChemE’s Nicklin and Junior Moulton medals for his work on low carbon energy in 2015 and 2021, respectively.

Read their Junior Moulton Medal winning paper “Exploring the limits of absorption-based CO2 capture using MOFs with PVSA – from molecular design to process economics”. This article is part of our collection MSDE for the 2021 MSDE Symposium and all articles are FREE to read until 15 July.

Research Associate David Danaci has kindly answered some questions for us.

Your Moulton Medal winning paper focuses on MOF design for CO2 capture. In your opinion, what are the most important questions to be asked/answered in this field of research?

Tens of thousands of MOFs have been synthesised, but only a handful are being pursued for selected applications. The practical information required to evaluate the performance of nearly all of these materials (for any application) does not exist.

In this regard, comprehensive computational studies have been carried out over the past few years by other research groups. An opportunity now exists to experimentally validate those results for the top performing materials, and ascertain other factors such as stability towards moisture and impurities, and long-term cyclic stability. Conversely, studies like ours, and others that have also been published, have identified key properties that should be displayed by materials for good CO₂ capture performance, i.e., post-combustion conditions. The question that arises is whether materials can now actually be rationally designed to meet those criteria. Progress in either avenue would be valuable to the adsorption, and CO₂ capture fields.

Aside from the focus on adsorbents, there are still many questions around the best adsorption process design for a given CO₂ capture application. Any adsorption-based separation is a combination of adsorbent and process selection, so it cannot be overlooked. Further research in this area is required in order to investigate avenues for cost reduction.

What aspect of your work are you most excited about at the moment?

There is a portfolio of different CO₂ capture technologies (e.g. absorption, adsorption, membranes) and a range of different applications. There are still many questions to be answered around the optimum process designs and techno-economic analysis. Related to that, although amine absorption is a viable CO₂ capture technology in the vast majority of cases, there are some instances where it may not be the cost optimal solution. Identifying where adsorption processes will be the most effective is an area of interest, particularly with respect to the other capture technologies.

Aside from CO₂ capture for climate change mitigation, there are also many other separations which are of industrial importance that have not received as much attention to date. Specifically, rare gas separation, alkane-olefin separation, and low-energy alternatives to distillation processes. So, there are still many other applications to investigate in the future.

What do you find most challenging about your research?

In the context of evaluating new adsorbents for CO₂ capture, the biggest limitation is availability of the necessary experimental data which are inputs to process modelling. Previously, there has not been a sensible approach in selecting candidate materials from the thousands of alternatives to perform these measurements on; however, the computational work mentioned earlier has narrowed down that search space. Process design and modelling can be carried out on conventional adsorbents for which sufficient data is available, however, the outcomes are adsorbent-specific so the findings cannot be translated to other adsorbents.

Specifically in the context of MOFs, a MOF may have been synthesised once off with crystals obtained to perform x-ray diffraction, and submitted as a new material to the database. However, reproducibility is rarely investigated. Therefore, although computational studies may indicate good performance based on that crystallographic data, it may be difficult or impossible to reproduce the material in sufficient quantity to carry out the required measurements.

In which upcoming conferences or events (online or in person) may our readers meet you?

We will be attending the 2021 MSDE Symposium between the 17^th and 18^th of June, FEZA2021 Virtual between the 5^th and 9^th of July, and the AIChE Virtual Annual Meeting between the 15^th and 19^th of November.

Register for FREE before 3 June for the 2021 MSDE Symposium!

We are excited to announce Professor Heather Kulik (MIT, USA) as the winner of the Molecular Systems Design & Engineering (MSDE) 2020 Outstanding Early-Career Paper Award.

This is in recognition of Professor Kulik’s leadership of the paper:

“Enumeration of de novo inorganic complexes for chemical discovery and machine learning”

This paper is free to read until 31 December 2021

Biography

Heather J. Kulik is an Associate Professor in Chemical Engineering at MIT. She received her B.E. in Chemical Engineering from Cooper Union in 2004 and her Ph.D. in Materials Science and Engineering from MIT in 2009. She completed postdocs at Lawrence Livermore (2010) and Stanford (2010−2013), prior to returning to MIT as a faculty member in 2013 and receiving tenure in 2021. Her work has been recognized by a Burroughs Wellcome Fund Career Award at the Scientific Interface (2012-2017), Office of Naval Research Young Investigator Award (2018), DARPA Young Faculty Award (2018), AAAS Marion Milligan Mason Award (2019-2020), NSF CAREER Award (2019), the Industrial & Engineering Chemistry Research “Class of Influential Researchers”, the ACS COMP Division OpenEye Award for Outstanding Junior Faculty in Computational Chemistry, the JPCB Lectureship (ACS PHYS), the DARPA Director’s Fellowship (2020), and a Sloan Fellowship (2021).

From 01 July 2021, Professor Kulik will be Associate Professor with tenure at MIT.

Read more papers by the winner:

When are two hydrogen bonds better than one? Accurate first-principles models explain the balance of hydrogen bond donors and acceptors found in proteins
Chem. Sci., 2021, 12, 1147-1162

Revealing quantum mechanical effects in enzyme catalysis with large-scale electronic structure simulation
React. Chem. Eng., 2019, 4, 298-315

MSDE Symposium 2021

We are also delighted that Professor Kulik will be speaking at the upcoming MSDE journal symposium Frontiers in Molecular Engineering, taking place on 17–18 June.

This virtual event is free for anyone to register.

Join us for this exciting two-day virtual symposium to discover how molecular engineering approaches are driving significant breakthroughs across a broad range of research disciplines and applications, with a particular focus on sustainable development goals.

Read more and register today!

Please join us in congratulating Professor Kulik; we hope you enjoy reading this paper!

About the award

The aim of the MSDE Outstanding Early-Career Paper Award is to recognise a researcher in the earlier stages of their research career for their leadership in reporting original research published in MSDE.

The journal Editorial Board award this prize annually, selecting the paper which they find to demonstrate the highest quality of research, as well as importance to the advancement of the field of molecular engineering, out of all qualifying papers published in the journal each year.

Previous winners:

• 2018: Andrew Ferguson, University of Chicago, USA (link to paper)
• 2019: Jodie Lutkenhaus, Texas A&M University, USA (link to paper)

Eligibility

In order to be eligible for this award, the candidate must:

• Be listed as a corresponding author on the paper
• Currently be an independent research leader
• Have either a) received their PhD on or after 1^st January of the year 12 years prior to the award year (2008 for prize year 2020) or b) spent no more than an equivalent amount of time in research when taking into account any career breaks.
• Not be a previous winner of this award

Selection Process

In order to choose the winner of the 2020 MSDE Outstanding Early-Career Paper Award, a shortlist of articles that were published throughout the year were selected by the editorial office and then subsequently assessed by the journal’s Editorial Board members. The winner was selected based upon the significance, impact and quality of the research.

Prize

The winner of the MSDE Outstanding Early-Career Paper Award will receive an engraved plaque and a travel bursary of £500 to use towards a meeting (or meetings) of their choice.