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.

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

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!

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

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!

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

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

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Introducing the MSDE Emerging Investigators Series

Since the first issue of Molecular Systems Design & Engineering (MSDE) in 2016, the journal has showcased two special issues dedicated to work carried out by researchers in the earlier stages of their research careers:

We hope the molecular engineering community has found these issues to be valuable, both in the high quality of the articles and in drawing attention to newer voices in the community. The journal editors and Editorial Board consider these issues in particular to have been highly successful.

In light of the ongoing disruption to research programmes worldwide, we have taken the opportunity to reassess the format of this initiative, and we are now excited to announce the launch of the MSDE Emerging Investigators Series.

What is changing?

In place of a dedicated journal issue, Emerging Investigators papers will be published throughout the year. We anticipate the following benefits to this change:

  • No fixed submission deadlines allowing more flexibility for authors
  • Continual exposure of exciting work from early-career members of the community
  • Greater emphasis and focus on individual authors and research groups

We hope for this to help address the immediate concern of disrupted research schedules, while also offering a better service to our authors and readers well into the future.

What is not changing?

While we will no longer dedicate a specific journal issue to our Emerging Investigators, all other aspects of this initiative will remain the same. This includes:

  • Eligibility criteria (see below)
  • A dedicated web page for published articles alongside our other collections
  • Rigour and speed in peer review
  • An overall objective to showcase the full diversity of cutting-edge research carried out by newer voices in the molecular engineering community worldwide.

The MSDE Emerging Investigators Series will also remain an invitation-only initiative, with nominations curated by our Editorial and Advisory Board members. We will however consider additional applications and nominations on their own merit.

What happens now?

The MSDE Editorial Office will contact nominated Emerging Investigators throughout the year.

Regarding eligibility, contributors must:

  • Publish research within the journal scope
  • Currently be an independent research leader
  • Have not been featured as an Emerging Investigator in a previous MSDE Emerging Investigators issue or series article.
  • Have either a) received their PhD no earlier than 01 January of the year 12 years prior to the year of submission, or b) have no more than 12 years of post-PhD research experience on 01 January in the year of submission when taking into account any career breaks.

(For example: for submission in 2021 an eligible contributor must have either a) a PhD awarded on or after 01 January 2009, or b) no more than 12 years of post-PhD research experience by 01 January 2021)

Authors previously featured as MSDE Emerging Investigators may with no restriction be co-authors on subsequent papers in the MSDE Emerging Investigators Series, but they may not be the sole eligible corresponding author, and will not be featured as Emerging Investigators more than once.

Contributors will be required to confirm their eligibility by sending their CV to the journal editors.

Footnote on the MSDE Outstanding Early-Career Paper Award

You may note that the eligibility criteria for the MSDE Emerging Investigators Series are the same as for the annual journal Outstanding Early-Career Paper Award.

Read more about the 2019 winner Prof. Jodie Lutkenhaus

All papers published as part of the MSDE Emerging Investigators Series will automatically be considered for this award, unless the featured author is a previous winner of this award.

Subsequent papers published in the journal by previously-featured Emerging Investigators will still qualify for consideration for the Outstanding Early-Career Paper Award if they meet the Award criteria, unless the featured author is a previous winner of this award. Their subsequent papers will however not be eligible for inclusion in the Emerging Investigators Series. For authors in this situation we repeat the following guidance:

To have your paper considered for the annual MSDE Outstanding Early-Career Paper Award, indicate when prompted upon submission of your revised manuscript if a corresponding author of the paper fulfils these criteria. Multiple eligible authors of a winning paper will share the prize fund equally. You can contact the editors at molecularengineering-rsc@rsc.org if you have any queries.

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

2019 MSDE Outstanding Early-Career Paper Award Winner: Jodie Lutkenhaus

It is our great pleasure to announce Professor Jodie Lutkenhaus (Texas A&M University, USA, and member of the MSDE Advisory Board) as the winner of the 2019 Molecular Systems Design & Engineering (MSDE) Outstanding Early-Career Paper Award.

This is in recognition of her leadership of the paper:

Design of multifunctional supercapacitor electrodes using an informatics approach
by Anish G. Patel, Luke Johnson, Raymundo Arroyave and Jodie L. Lutkenhaus
Mol. Syst. Des. Eng., 2019, 4, 654-663
DOI: 10.1039/C8ME00060C

Part of the MSDE themed collection of papers on Soft Materials Nanoarchitectonics

This paper is free to access until 31 December 2020.

Please join us in congratulating Professor Lutkenhaus!

You can read more about this research project on the Texas A&M University website.

 

About the winnerJodie Lutkenhaus

Jodie L. Lutkenhaus is the Axalta Coating Systems Chair and Professor in the Artie McFerrin Department of Chemical Engineering at Texas A&M University. Lutkenhaus received her B.S. in 2002 from the University of Texas at Austin and her Ph.D. in 2007 from Massachusetts Institute of Technology. Lutkenhaus then studied as a post-doctoral researcher at The University of Massachusetts Amherst. Current research areas include polyelectrolyte complexes, redox-active polymers, sensors and energy storage. She has been recognized as a World Economic Forum Young Scientist and a Kavli Fellow. Lutkenhaus is the Deputy Editor of ACS Applied Polymer Materials and a member of the Board on Chemical Science and Technology of the U.S. National Academies.

 

An interview with Professor Lutkenhaus

Can you briefly summarise this paper?

This paper examines the selection and the design of supercapacitor electrodes for application in structural energy and power. The goal is to design supercapacitors that are both electrochemically superior and mechanically robust. The challenge is that these two properties are often at odds with each other and the route to maximizing both is not immediately clear. Therefore, informatics was employed to tease out which composition would provide the best combination of these properties specific to electrodes containing reduced graphene oxide, aramid nanofibers and carbon nanotubes. From there, we were able to understand why these materials interplay among each other in terms of energy storage and mechanical properties.Paper abstract

This project was a new experience for me because it was a first result of our participation in our university’s NSF-sponsored Data-Enabled Discovery and Design of Energy Materials program, which blends the concepts of materials with data science. As a result, we teamed up with Professor Raymundo Arroyave to apply data science to an AFOSR-sponsored project out of our lab. I think it is a great example of what results when scientists and researchers step outside of their comfort zone.

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

In the structural energy and power area, I am most excited about transitioning what we’ve learned regarding capacitors into the batteries space. I anticipate that structural batteries will be an important part of future electric vehicles, aircraft and spacecraft in which mass and volume are at a premium.

Where do you see the field of materials informatics in five years?

I have been very excited about the emergence of materials informatics applied to soft matter, which at one point seemed like an impossible feat. Polymers are difficult to describe in the informatics-space because their structure and properties depend on processing history, because a single polymer identity can range from being amorphous to crystalline and because of the possibility of entanglements. Recent work on polymer materials informatics in the last two years has paved the path forward and I am eager to adopt this concept for my own lab’s experimental efforts.

How do you feel about Molecular Systems Design & Engineering as a place to publish research on this topic?

Molecular Systems Design & Engineering is a great venue for materials informatics and design research because the editors and the reviewers understand and appreciate this emerging field. In other venues, it can be harder to publish because the cross-disciplinary effort may not be holistically considered. I also appreciate that Molecular Systems Design & Engineering is building and defining this emerging community through its engagement with researchers.

How do you like to spend your time when not doing research?

To unwind, I like to play board games and video games with our two kids. I am also a big music nerd, so I like to continually follow what is new and coming out. With our “new normal” due to COVID-19, I have especially enjoyed all of the time our family has together.

Can you share one piece of career-related advice or wisdom for those beginning their research career?

I encourage early career researchers to become actively engaged in a few select organizations within their research communities. This will promote organic networking, while getting your name out into the world. I think it is also healthy to become involved with organizations outside of your home organization so that you can round-out your support network. For me, I became involved in the American Chemical Society Polymer Materials: Science & Engineering Division and the American Institute of Chemical Engineers Materials Science & Engineering Division, and I have found it to be very rewarding.

 

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)

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 1st January of the year 12 years prior to the award year (2007 for prize year 2019) 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 2019 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.

To have your paper considered for the 2020 MSDE Outstanding Early-Career Paper Award, indicate when prompted upon submission of your revised manuscript if a corresponding author of the paper fulfils these criteria. Multiple eligible authors of a winning paper will share the prize fund equally. You can contact the editors at molecularengineering-rsc@rsc.org if you have any queries.

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

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.

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

2018 MSDE Hot Articles

This collection of articles highlights the hottest articles published in MSDE in 2018 as selected by the editors. Congratulations to all the authors whose outstanding articles are featured, and we hope you enjoy reading them:

Can machine learning identify the next high-temperature superconductor? Examining extrapolation performance for materials discovery
Bryce Meredig, Erin Antono, Carena Church, Maxwell Hutchinson, Julia Ling, Sean Paradiso, Ben Blaiszik, Ian Foster, Brenna Gibbons, Jason Hattrick-Simpers, Apurva Mehtaf and Logan Ward
Mol. Syst. Des. Eng., 2018, 5
DOI: 10.1039/C8ME00012C

Deep learning for chemical reaction prediction
David Fooshee, Aaron Mood, Eugene Gutman, Mohammadamin Tavakoli, Gregor Urban, Frances Liu, Nancy Huynh, David Van Vranken and Pierre Baldi
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C7ME00107J

Enabling precision manufacturing of active pharmaceutical ingredients: workflow for seeded cooling continuous crystallisations
Cameron J. Brown, Thomas McGlone, Stephanie Yerdelen, Vijay Srirambhatla, Fraser Mabbott, Rajesh Gurung, Maria L. Briuglia, Bilal Ahmed, Hector Polyzois, John McGinty, Francesca Perciballi, Dimitris Fysikopoulos, Pól MacFhionnghaile, Humera Siddique, Vishal Raval, Tomás S. Harrington, Antony D. Vassileiou, Murray Robertson, Elke Prasad, Andrea Johnston, Blair Johnston, Alison Nordon, Jagjit S. Srai, Gavin Halbert, Joop H. ter Horst, Chris J. Price, Chris D. Rielly, Jan Sefcika and Alastair J. Florence
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C7ME00096K

A solution-processable dissymmetric porous organic cage
A. G. Slater, M. A. Little, M. E. Briggs, K. E. Jelfs and A. I. Cooper
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C7ME00090A

Li- and Mn-rich layered oxide cathode materials for lithium-ion batteries: a review from fundamentals to research progress and applications
Hongge Pan, Shiming Zhang, Jian Chen, Mingxia Gao, Yongfeng Liu, Tiejun Zhu and Yinzhu Jiang
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C8ME00025E

Molecular engineering of perovskite photodetectors: recent advances in materials and devices
Fang Yao, Pengbin Gui, Qi Zhang and Qianqian Lin
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C8ME00022K

Cooperative effects of inorganic and organic structure-directing agents in ZSM-5 crystallization
Aseem Chawla, Rui Li, Rishabh Jain, R. John Clark, James G. Sutjianto, Jeremy C. Palmer and Jeffrey D. Rimer
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C7ME00097A

Catalytic single-chain polymeric nanoparticles at work: from ensemble towards single-particle kinetics
Yiliu Liu, Petri Turunen, Bas F. M. de Waal, Kerstin G. Blank, Alan E. Rowan, Anja R. A. Palmans and E. W. Meijer
Mol. Syst. Des. Eng., 2018, 3
DOI: 10.1039/C8ME00017D

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Top 10 most-read MSDE articles – Q1 2019

This month sees the following articles from the last 12 months in MSDE that are in the top ten most read during January–March 2019:

Enabling precision manufacturing of active pharmaceutical ingredients: workflow for seeded cooling continuous crystallisations
Cameron J. Brown, Thomas McGlone, Stephanie Yerdelen, Vijay Srirambhatla, Fraser Mabbott, Rajesh Gurung, Maria L. Briuglia, Bilal Ahmed, Hector Polyzois, John McGinty, Francesca Perciballi, Dimitris Fysikopoulos, Pól MacFhionnghaile, Humera Siddique, Vishal Raval, Tomás S. Harrington, Antony D. Vassileiou, Murray Robertson, Elke Prasad, Andrea Johnston, Blair Johnston, Alison Nordon, Jagjit S. Srai, Gavin Halbert, Joop H. ter Horst, Chris J. Price, Chris D. Rielly, Jan Sefcik and Alastair J. Florence
Mol. Syst. Des. Eng., 2018,3, 518-549
DOI10.1039/C7ME00096K

Can machine learning identify the next high-temperature superconductor? Examining extrapolation performance for materials discovery
Bryce Meredig, Erin Antono, Carena Church, Maxwell Hutchinson, Julia Ling, Sean Paradiso, Ben Blaiszik, Ian Foster, Brenna Gibbons, Jason Hattrick-Simpers, Apurva Mehta and Logan Ward
Mol. Syst. Des. Eng., 2018,3, 819-825
DOI10.1039/C8ME00012C

Deep learning for chemical reaction prediction
David Fooshee, Aaron Mood, Eugene Gutman, Mohammadamin Tavakoli, Gregor Urban, Frances Liu, Nancy Huynh, David Van Vranken and Pierre Baldi
Mol. Syst. Des. Eng., 2018,3, 442-452
DOI10.1039/C7ME00107J

Li- and Mn-rich layered oxide cathode materials for lithium-ion batteries: a review from fundamentals to research progress and applications
Hongge Pan, Shiming Zhang, Jian Chen, Mingxia Gao, Yongfeng Liu, Tiejun Zhu and Yinzhu Jiang
Mol. Syst. Des. Eng., 2018,3, 748-803
DOI10.1039/C8ME00025E

Energy-based descriptors to rapidly predict hydrogen storage in metal–organic frameworksBenjamin J. Bucior, N. Scott Bobbitt, Timur Islamoglu, Subhadip Goswami, Arun Gopalan, Taner Yildirim, Omar K. Farha, Neda Bagheri and Randall Q. Snurr
Mol. Syst. Des. Eng., 2019,4, 162-174
DOI10.1039/C8ME00050F

Catalytic single-chain polymeric nanoparticles at work: from ensemble towards single-particle kinetics
Yiliu Liu, Petri Turunen, Bas F. M. de Waal, Kerstin G. Blank, Alan E. Rowan, Anja R. A. Palmans and E. W. Meijer
Mol. Syst. Des. Eng., 2018,3, 609-618
DOI10.1039/C8ME00017D

Cellulose nanocrystals in nanoarchitectonics – towards photonic functional materials

Stable and efficient generation of poly(β-amino ester)s for RNAi delivery

Molecular engineering of perovskite photodetectors: recent advances in materials and devices

Electric field induced rotation of halogenated organic linkers in isoreticular metal–organic frameworks for nanofluidic applications

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)

Outstanding Reviewers for MSDE in 2018

Outstanding Reviewers for MSDE in 2018

We would like to highlight the Outstanding Reviewers for MSDE in 2018, 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.

Professor Antonio Cammarata, Czech Technical University in Prague ORCiD: 0000-0002-5691-0682

Dr Stacy Copp, Los Alamos National Laboratory ORCiD: 0000-0002-1788-1778

Dr Peiyuan Gao, Pacific Northwest National Laboratory

Professor Heather Kulik, Massachusetts Institute of Technology ORCiD: 0000-0001-9342-0191

Professor Tim Mueller, Johns Hopkins University ORCiD: 0000-0001-8284-7747

Professor Rochus Schmid, Ruhr-Universitat Bochum ORCiD: 0000-0002-1933-3644

Professor Paweł Szabelski, Maria Curie-Skłodowska  ORCiD: 0000-0002-3543-9430

Professor Thijs Vlugt, Delft University of Technology ORCiD: 0000-0003-3059-8712

Dr Huacheng Zhang, Xi’an Jiaotong University ORCiD: 0000-0002-1716-5763

Professor Yuanyuan Zhou, Brown University ORCiD: 0000-0002-8792-2213

We would also like to thank the MSDE board and the molecular engineering 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

Digg This
Reddit This
Stumble Now!
Share on Facebook
Bookmark this on Delicious
Share on LinkedIn
Bookmark this on Technorati
Post on Twitter
Google Buzz (aka. Google Reader)