MSDE Emerging Investigator- Michael A. Webb

Michael Webb is an Assistant Professor in the Chemical and Biological Engineering department at Princeton University, joining in 2020. He obtained a B.S. in Chemical Engineering from UC Berkeley in 2011 and his Ph.D in 2016, also in Chemical Engineering, for “Path-integral and Coarse-graining Strategies for Complex Molecular Phenomena.” Between 2016-2019, he performed postdoctoral research at the University of Chicago and Argonne National Laboratory on coarse-graining, enhanced sampling, and machine learning of polymeric materials. His group emphasizes computational approaches, including hierarchical simulation and machine learning, for understanding and designing polymeric systems for diverse applications. He is a recent recipient of the NSF CAREER award and a Howard B. Wentz Junior Faculty award at Princeton University.

Read Michael’s Emerging Investigator Series article, ‘Featurization Strategies for Polymer Sequence or Composition Design by Machine Learning’, DOI: 10.1039/D1ME00160D and check out his interview below

How do you feel about MSDE as a place to publish research on this topic?

MSDE was an appealing venue for us for a few different reasons. First, I appreciate the focus in scope at MSDE in that published articles need to specifically highlight a molecular design or optimisation strategy. Our work falls in the latter category, and our motivation for study is very much for the reason for enhancing the process of polymer sequence and/or composition design in the future. In addition, MSDE seems to welcome contributions at the interface of molecular science and machine learning, and so I thought the general readership would be good.

What aspect of your work are you most excited about at the moment and what do you find most challenging about your research?

I am particularly excited about designing triggered stimuli-response into polymers using tools from both molecular simulation and machine learning. The most pressing problem at the moment, in my view, is the inadequacy of underlying models of this behaviour and their chemical specificity. As a logistical challenge, I would say it is difficult to stay abreast of both relevant simulation and machine learning literature and effectively train my researchers to be competent and confident in both areas.

In your opinion, what are the most important questions to be asked/answered in this field of research?

I think we and others have been asking good questions in the field of polymer machine learning. What we need to do moving forward is address what our answers mean or how they need to change as we increase the complexity of our design tasks and the true real-world relevance of developed methods. There has been significant useful benchmarking and demonstrations for ‘model’ systems, but now we need to see how the rubber meets the road.

Can you share one piece of career-related advice or wisdom with other early career scientists?

Try to remember and reflect on why you are doing what you are doing, especially in times of high stress. This applies both for thinking about a specific research area but also more generally considering your career

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MSDE Emerging investigator – Jai Prakash

Dr. Jai Prakash is working as Assistant Professor in the Department of Chemistry, NIT Hamirpur, (India). Previously, he worked as ‘INSPIRE Faculty’ (one of the prestigious faculty award by Department of Science and Technology, Govt. of India) in the Department of Chemical Engineering at Indian Institute of Technology (IIT) Kanpur, India (2016-2018). His Ph. D (2012), carried out at and sponsored by IUAC (formerly, Nuclear Science Center), New Delhi, was awarded by CCS University, Meerut (India). He worked as a postdoctoral researcher at INRS-EMT, Quebec (Canada), Aix-Marseille University (France), Universite Libre de Bruselles (Belgium) and University of the Free State, (South Africa).

He has received several national and international scientific awards including DAAD Academic Award (2018), Merit Scholarship Award (ranked# 1) (2017) from Quebec Govt. (Canada), Promising Young Researcher Award (2016) from NRF (South Africa), Prestigious INSPIRE faculty award (2015-2016) and Young Scientist Fast Track (2012) award from DST (India), Guest scientist (2014) from NIMS (Japan), and Senior Research Fellow (2011) from CSIR (India). He has published more than 90 research articles including book/chapters in international scientific peer reviewed journals. Some selected publications in higher impact factor journals; J. Materials Chemistry C, ACS Appl. Materials Interface, Carbon, Inter. Reviews in Phys. Chem., Energy Storage Materials, Molecular System Design and Eng., Adv. Energy Materials etc. have gained attention worldwide. Recently, he has been listed among World’s Top 2% Scientists List created by Stanford University (2021& 2022). He is serving as “Associate Editor’ in Frontiers in Environmental Chemistry journal.

His major research fields are functional nanomaterials, surface science, ion beam modifications of nanomaterials etc. His highly interdisciplinary research includes synthesis/characterizations of plasmonic, polymers, metal-oxides semiconductors nanomaterials, their nanocomposites for sensing, solar cell, optical, photocatalysis, SERS related environmental and energy applications.

Read Jai Prakash’s Emerging Investigator article, ‘Design and engineering of graphene nanostructures as independent solar-driven photocatalysts for emerging applications in the field of energy and environment‘, DOI: 10.1039/D1ME00179E

1. How do you feel about MSDE as a place to publish research on this topic?

It is very exciting to publish research on molecular systems in MSDE because it is unique in this sense which gives a feeling of completeness on such topics. It’s a best platform to publish on molecular design and engineering for multifunctional applications as MSDE appreciates authors provides update on the topics to readers. I recommend the researchers to publish their innovative work on molecular systems to this journal because it’s an emerging field for futuristic device applications as well as more fundamental studies at molecular level.

2. What aspect of your work are you most excited about at the moment and what do you find most challenging about your research?

The graphene based nanomaterials have the potential to compete with metal or semiconductor-based photocatalysts. I believe that next generation of device fabrication would be based on graphene based nanostructured materials especially in the field of energy and environment because of their unique optoelectronic and surface properties. These are emerging 2D nanomaterials showing fascinating properties for multifunctional applications and gaining interest by the researchers from all domain of sciences including biomedical. The key challenge about graphene nanomaterials is to explore as a sole material for different applications.

3. In your opinion, what are the most important questions to be asked/answered in this field of research?

In my opinion, the most important question in research of graphene based nanomaterials is whether these can replace metal based catalysts/photocatalysts in the field of energy and environment.

 4. Can you share one piece of career-related advice or wisdom with other early career scientists?

I would suggest my early career scientists’ fellows to work seriously on your topic of research with an emphasis on both positive and negative results. Build networks within your research community and try to make collaboration with scientists around the globe to exchange your ideas for fruitful and meaningful results in that direction. It will not only promote your research activities but also provide confidence to do better in the next step.

Find out more about Jai Prakash’s research on his webpage

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Call for papers: Additive Manufacturing

Molecular Systems Design & Engineering (MSDE) is delighted to announce a call for papers for its latest themed collection on “Additive Manufacturing” Guest Edited by Luke Connal (Australia National University) and Joseph DeSimone (Stanford University).

This collection aims to showcase the rapid innovations in additive manufacturing, including new processes, new materials and new applications. We are particularly interested in receiving submissions at the interface of multiple disciplines and that show applied systems.

 

Deadline for submission: 8 April 2022

 

Manuscripts should be submitted via the Royal Society of Chemistry’s online submission service available at https://mc.manuscriptcentral.com/msde. Please add a “note to the editor” in the submission form when you submit your manuscript to say that this is a submission for the themed collection. The Editorial Office reserves the right to check suitability of submissions in relation to the scope of the collection.

All manuscripts will be subject to the journal’s usual peer review process. Accepted manuscripts will be added to the online collection as soon as they are online and they will be published in a regular issue of MSDE.

If you have any questions about the journal or the collection, then please do contact the Editorial Office at molecularengineering-rsc@rsc.org.

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We are very pleased to announce that Dr Luke Connal has joined MSDE as an Associate Editor

Luke Connal is an Associate Professor at the Research School of Chemistry at the Australian National University (ANU) where he is an ANU Futures Fellow.  His research program is in the design of advanced polymeric materials for applied systems. He has been recognised by numerous awards such as the ACS Chemical and Engineering News Talented 12. You can follow him on Twitter @LukeConnal.

 

Quote from Luke: I love the term molecular engineering - I believe this is at the heart of new matreials and applications. To design new materials with interesting properties you need to start from the molecular level. Molecular engineering is a great term that describes the intersection of different fields, including chemistry, materials engineering and biology. In the future I hope these traditional silos break down and we are thinking about molecular engineering in a general way to achieve our desired outcomes.

 

Luke’s favourite MSDE articles

Here are three publications that Luke has chosen as his favourite recent articles in MSDE.

 

Optimum in ligand density for conductivity in polymer electrolytes
Nicole Schauser, Peter Richardson, Andrei Nikolaev, Piper Cooke, Gabrielle Kliegle, Ethan Susca, Keith Johnson, Hengbin Wang, Javier Read de Alaniz, Raphaële Clément and Rachel Segalman

MSDE, 2021, 10.1039/D1ME00089F

 

 

 

 

SARS-Cov-2 spike protein N501Y mutation causes differential species transmissibility and antibody sensitivity: a molecular dynamics and alchemical free energy study
Xudong Hou, Zhilin Zhang, Jiali Gao and Yingjie Wang

MSDE, 2021, 10.1039/D1ME00086A

 

 

 

Controlling polymer architecture to design dynamic network materials with multiple dynamic linkers
Jafer Vakil, Nethmi De Alwis Watuthanthrige, Zachary Digby, Borui Zhang, Hannah Lacy, Jessica Sparks and Dominik Konkolewicz

MSDE, 2020, 5, 1267-1276

 

 

All these articles are currently FREE to read until 15 November 2021!

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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!

 

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 1st 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.

 

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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.

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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.

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