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Institute for Digital Molecular Design and Fabrication (DigiFAB) Launch Event

The MSDE Editorial Office was delighted to attend the virtual launch event for Imperial College London’s new Institute for Digital Molecular Design and Fabrication (DigiFAB) last month on Tuesday 18 May.

DigiFAB is a unique new institute dedicated to digital molecular design and fabrication. The institute is a key priority of Imperial College London’s Academic Strategy and it is a flagship project working across all faculties and departments. DigiFAB’s vision is to transform chemical design, discovery and manufacturing by moving away from slow, labour-intensive manual methods, to highly automated, data-driven approaches that capitalise upon advances driven by the Fourth Industrial Revolution and work with both academic and industrial partners. The Institute is underpinned by four research pillars: Automation; Data and Modelling; Synthesis and Processes; and Sensors and Characterisation Platforms.

The launch event began with opening remarks by Professor Ian Walmsley FRS, Provost of  Imperial College London followed by an introduction to the vision of the Insitute by the director of DigiFAB Professor Sophia Yaliraki. This was followed by a talk by Alex Broomsgrove, Head of Advanced Materials at the EPSRC, about Advanced Materials in the Research Funding Landscape.

Professor Sophia Yaliraki

DigiFAB director Professor Sophie Yaliraki outlines the strategic vision for the Institute, including the Imperial College London researchers involved in the Insitute and their respective areas of expertise

The first contributed scientific talk of the event entitled “Computers and automated synthesis, learning to work together to accelerate porous material discovery” was given by DigiFAB leads Dr Kim Jelfs and Dr Becky Greenaway (Check out their MSDE paper from last year entitled “Computational screening for nested organic cage complexes“)

After a short break, the Keynote talk entitled “Universal Synthesis Machines and Chemputation” was delivered by Prof. Lee Cronin FRSE, FRSC (Regius Chair of Chemistry, University of Glasgow). This was followed by a talk by Professor Donna Blackmond (The Scripps Research Institute and Chair of the DigiFAB External Advisory Board) entitled “Vision 2030: Opportunities and Challenges for Data-Rich Chemistry“. The event was then ended with closing remarks made by Professor Oscar Ces, Head of the Department of Chemistry at Imperial College London.

Professor Donna Blackmond

Professor Donna Blackmond from the Scripps Institute giving her talk entitled “Vision 2030: Opportunities for Data-Rich Chemistry”. Professor Blackmond is also an Editorial Board member of RSC sister journal Reaction Chemistry & Engineering.

If you were unable to join the launch event, you can watch the event on the Imperial College London YouTube Channel. For the full launch programme, speaker information as well as further information about the DigiFAB launch please visit: https://www.imperial.ac.uk/events/132630/institute-for-digital-molecular-design-and-fabrication-digifab-launch-event/

You can subscribe to the DigiFAB mailing list and follow them on twitter @ImperialDigiFAB to hear about all their upcoming news and activities.

Check out the RSC’s recent Digital Futures report, which sets out to provide a more in-depth understanding of the long-term promise of and concerns about the use of data and digital technologies for scientific discovery.

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Junior Moulton Medal winners – Luke Forster, Le Yu and Carmine D’Agostino

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)”.

 

Profile picture of Luke ForsterLuke 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.

 

 

 

Profile picture of carmine D'AgostinoCarmine 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!

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Junior Moulton Medal winners – David Danaci, Mai Bui and Niall MacDowell

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”.

 

Profile picture of David DanaciDavid 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.

 

 

profile picture of Mai BuiMai 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).

 

 

 

Profile picture of Niall MacDowellNiall 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 17th and 18th of June, FEZA2021 Virtual between the 5th and 9th of July, and the AIChE Virtual Annual Meeting between the 15th and 19th of November.

 

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

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2020 MSDE Outstanding Early-Career Paper Award Winner: Heather Kulik

Photograph of Professor Heather Kulik

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!

MSDE Editorial Office

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Outstanding Reviewers for Molecular Systems Design & Engineering in 2019

We would like to highlight the Outstanding Reviewers for Molecular Systems Design & Engineering in 2019, as selected by the editorial team, for their significant contribution to the journal. The reviewers have been chosen based on the number, timeliness and quality of the reports completed over the last 12 months.

We would like to say a big thank you to those individuals listed here as well as to all of the reviewers that have supported the journal. Each Outstanding Reviewer will receive a certificate to give recognition for their significant contribution.

Dr Handan Acar, University of Oklahoma, ORCID: 0000-0001-8708-9279

Dr Suzanne Balko, Leibniz Institut fuer Polymerforschung Dresden, ORCID: 0000-0002-9713-3349

Dr Sanjib Banerjee, Indian Institute of Technology Bhilai, ORCID: 0000-0003-4841-4408

Dr Daniel Carvajal, Northwestern University Materials Science and Engineering

Dr Sijia Dong, Argonne National Laboratory, ORCID: 0000-0001-8182-6522

Dr Woosun Jang, Fritz-Haber-Institut der Max-Planck-Gesellschaft, ORCID: 0000-0003-1274-1714

Prof. Jodie Lutkenhaus, Texas A&M University, ORCID: 0000-0002-2613-6016

Dr Avik Samanta, University of Freiburg, ORCID: 0000-0001-5279-834X

Dr Bas Van Ravensteijn, University of Technology Eindhoven, ORCID: 0000-0001-9024-3927

Prof. Jing Zhang, Research Center for Eco-Environmental Sciences, Chinese Academy of Sciences, ORCID: 0000-0001-8299-2573

We would also like to thank the Molecular Systems Design & Engineering board and the MolecEng community for their continued support of the journal, as authors, reviewers and readers.

 

If you would like to become a reviewer for our journal, just email us with details of your research interests and an up-to-date CV or résumé.  You can find more details in our author and reviewer resource centre.

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Top 10 Most-accessed Molecular Systems Design & Engineering articles – Q3 2016

This month sees the following articles in Molecular Systems Design & Engineering that are in the top ten most accessed from July – September 2016:

Why not take a look at the articles today and blog your thoughts and comments below.

Charge generation in organic photovoltaics: a review of theory and computation
Kenley M. Pelzer and Seth B. Darling
Mol. Syst. Des. Eng., 2016,1, 10-24
DOI: 10.1039/C6ME00005C

High-throughput computational screening of nanoporous adsorbents for CO2 capture from natural gas
Efrem Braun, Alexander F. Zurhelle, Wouter Thijssen, Sondre K. Schnell, Li-Chiang Lin, Jihan Kim, Joshua A. Thompson and Berend Smit
Mol. Syst. Des. Eng., 2016,1, 175-188
DOI: 10.1039/C6ME00043F

Microparticulate/nanoparticulate powders of a novel Nrf2 activator and an aerosol performance enhancer for pulmonary delivery targeting the lung Nrf2/Keap-1 pathway
Priya Muralidharan, Don Hayes, Stephen M. Black and Heidi M. Mansour
Mol. Syst. Des. Eng., 2016,1, 48-65
DOI: 10.1039/C5ME00004A

Designing multi-layer graphene-based assemblies for enhanced toughness in nacre-inspired nanocomposites
Wenjie Xia, Jake Song, Zhaoxu Meng, Chen Shao and Sinan Keten
Mol. Syst. Des. Eng., 2016,1, 40-47
DOI: 10.1039/C6ME00022C

One-dimensional assembly of functional proteins: toward the design of an artificial cellulosome
Y. Mori, H. Nakazawa, G. A. L. Gonçalves, T. Tanaka, M. Umetsu and N. Kamiya
Mol. Syst. Des. Eng., 2016,1, 66-73
DOI: 10.1039/C5ME00011D

Self-limited self-assembly of nanoparticles into supraparticles: towards supramolecular colloidal materials by design
Esteban Piccinini, Diego Pallarola, Fernando Battaglini and Omar Azzaroni
Mol. Syst. Des. Eng., 2016,1, 155-162
DOI: 10.1039/C6ME00016A

A systematic approach to design task-specific ionic liquids and their optimal operating conditions
Fah Keen Chong, Dominic C. Y. Foo, Fadwa T. Eljack, Mert Atilhan and Nishanth G. Chemmangattuvalappil
Mol. Syst. Des. Eng., 2016,1, 109-121
DOI: 10.1039/C5ME00013K

Designing hyperbranched polymers for gene delivery
Quanbing Mou, Yuan Ma, Xin Jin and Xinyuan Zhu
Mol. Syst. Des. Eng., 2016,1, 25-39
DOI: 10.1039/C5ME00015G

Tribology of surface-grafted polymer brushes
Piotr Mocny and Harm-Anton Klok
Mol. Syst. Des. Eng., 2016,1, 141-154
DOI: 10.1039/C5ME00010F

Molecular engineering of cyanine dyes to design a panchromatic response in co-sensitized dye-sensitized solar cells
Giulio Pepe, Jacqueline M. Cole, Paul G. Waddell and Scott McKechnie
Mol. Syst. Des. Eng., 2016,1, 86-98
DOI: 10.1039/C6ME00014B

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New Job Opportunity – Institute for Molecular Science and Engineering, Imperial College London

White Paper Coordinator

Imperial College London – Institute for Molecular Science and Engineering, Faculty of Engineering

Location: London
Salary: £35,140 to £43,350 per annum
Hours: Full Time
Contract Type: Contract / Temporary
Placed on: 27th September 2016
Closes: 16th October 2016
Job Ref: EN20160352AM

Fixed Term appointment for 9 months

Imperial College London is a science-based institution with the greatest concentration of high-impact research of any major UK university. You can find out more about our staff benefits here: http://www.imperial.ac.uk/job-applicants/staff-benefits/.

The Institute for Molecular Science and Engineering (IMSE) seeks an outstanding individual to establish a new series of White Papers that will shape the discourse in molecular science and engineering and play a key role in communicating the depth and breadth of Imperial’s expertise and insight to key commercial innovators and other stakeholders.

This new post is an exciting opportunity to contribute to a recently established and fast growing global institute at Imperial, whose goal is to establish a new collaborative approach to grand challenge problems with a molecular dimension. This approach is based on the integration of innovation in molecular science with engineering of technological solutions. Although there are a growing number of examples where this approach has proven successful, the prevailing culture in research and development is for the loose coupling of research projects performed within well-established disciplines. The shift to a fully integrated innovation cycle requires a significant change in perspective of individual research groups, departments, faculties, funding agencies and commercial sponsors.

IMSE is committed not only to stimulating and supporting integrated research but also to making real inroads into technological grand challenges. Collaborating with industry and influencing external stakeholders is crucial to this. These papers are designed to inform funding agencies, policy makers and potential commercial partners of the power of this integrated approach of science and engineering.

See the full job listing for more details.

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