Centre for Sustainable Chemical Technologies

Scientists and engineers working together for a sustainable future

Durham Rietveld Refinement & Powder Diffraction School 2016

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📥  Internships & visits

This post was contributed by Oli Weber


This week I left the relatively safe confines of Bath behind to traverse the country diagonally up to Durham, a well-travelled route since Medieval times, when pilgrims would visit the shrine of St. Cuthbert hoping to find cures for gout, leprosy or demonic possession. My purpose was to attend the biennial powder diffraction school held at the University of Durham, along with scientists and engineers from all over the world.

Crystallography, the study of atomic structure using diffracted waves of X-rays, neutrons or electrons, underpins a vast amount of science and technology, including my own research into solar cell materials. Collection and analysis of the data can be far from straightforward, and we took part in a series of lectures, tutorials and computer workshops designed to help us grapple with problems from the routine to the diabolical.

The sights of Durham - somewhere in the fog there’s a cathedral.

The sights of Durham - somewhere in the fog there’s a cathedral.

The opportunity to travel to absorb new ideas and meet new people with shared research interests is without doubt one of the best parts of life in the CSCT. The evenings after the formal course were packed with social events centred on Grey College bar, or a treasure hunt around the city with crystallographically themed cryptic clues.

All in all, this was an excellent course for reinforcing theory and technical knowledge in structure refinement techniques. I’d like to thank the course organisers, particularly Professor John and Dr Ivana Evans, as well as the CSCT for funding my participation.


Oli is in his third year of the CSCT, studying towards his PhD on "Optimizing energy harvesting processes in metal halide photovoltaics" with Professor Mark Weller and Professor Chris Bowen.

 

 

 

Science by the Sea: APS Meeting 2016 and Visiting Duke University

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📥  Internships & visits, Seminars & Conferences

The following blog is written by Suzy Wallace.


This year the American Physical Society (APS) March Meeting was held in Baltimore, Maryland, USA from the 14th to 18th of March. I was fortunate enough to attend a tutorial day before the conference and to present my research on the potential new solar absorber material for solar cells, CZTS (Copper zinc tin sulphide).

This particular conference is amongst the largest physics conferences held each year with almost 10,000 attendees and around 50 or 60 symposia occurring at any given time with most talks only lasting ten minutes– so there was always potentially a lot to learn and you certainly were not short of things to do! The conference organisers even design a phone app for the conference to help you keep track of your schedule so that you don’t miss anything!  In addition to that there were a number of other events going on during the conference (such as the ‘rock n roll physics sing-a-long’ one evening) and also a lunch time special where you sign up to have a packed lunch with an expert in a particular field and a small number of other interested students. This was a great opportunity to discuss and get some advice on your research and career. It was also a great opportunity to ask questions to further your own understanding without having the slightly daunting situation of asking a potentially silly question in front of a very big audience!

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Baltimore was certainly an interesting city with lots of character to it! There seemed to be an interesting mixture of very artsy places and then much more urban areas. Then of course the harbour was beautiful and the seafood there was very good. I tried oysters for the first time there, conveniently during ‘oyster happy hour’ when they were $1 each!

After the conference in Baltimore I hopped over a state to head to Duke University in North Carolina to spend two weeks starting a new project with my international supervisor, Dr Volker Blum from the Department of Mechanical Engineering and Materials Science and his group, the "Ab initio materials simulations" group. The students and postdoctoral researchers in the group develop an atomistic simulation code (FHI-aims), which can be used to predict the properties of materials for various applications. In my case, it is the properties of a material that could indicate the potential to make a good solar cell that I’m looking for. Interacting with people who develop the methods you use is such a great learning experience, it also happened that there were a number of interesting guest speakers visiting the university while I was there so I got to attend even more talks!

As well as discussing simulating materials on computers, we also visited the Outer Banks off the coast of North Carolina at the weekend as a research group. This was such a beautiful coastal area with some amazing sand dunes, lots of light houses and this was also where the Wright brother’s first flight in a controlled, powered vehicle took place (presumably due to the soft landing space provided by the sand dunes!). There was certainly a lot to see at the Outer Banks for such a small strip of land and of course where better to discuss calculating a material’s properties using the many-electron wavefunction than at the beach after all!

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Duke University, Durham, North Carolina, USA (left) and the Outer Banks, North Carolina, USA (centre and right, although it wasn’t quite as sunny for us as it is in the far right photo!).

Suzy is working towards her PhD on 'Overcoming the efficiency bottleneck of metal sulfide solar cells' with Professor Aron Walsh, Professor Chris Bowen and Professor Mark Weller.

 

A Chemical Engineer on a Project Management internship at Wessex Water

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📥  Internships & visits

PhD student, Jon Chouler, went on a three-month internship with Wessex Water in Bath. We asked him how he got on.


First of all, how did you find this internship?
One word: Persistence! In the process of finding a placement, I made sure to leave no stone unturned and everyone that I knew for advice and leads. For example, asking my supervisors, colleagues, and approaching individuals at events and meetings I attended. In the end, my co-supervisor suggested I contact an individual at Wessex Water regarding a project they were soon to be starting. One email, one meeting and two weeks later I was on placement!

What was your role?
My job was essentially project management. Wessex Water, along with some other key partners, wanted to run a project looking to deliver green and social prescriptions in order to reduce pharmaceutical use and their eventual presence in wastewater. My role was to take this project from an idea into a coherent project plan with an anticipated budget, and present this to all key stakeholders in this project. This involved collaborating and communicating between a wide range of groups including health professionals, nature trusts, university researchers and more.

What did a typical day look like?
Typical day? There was no such thing! Every day brought new challenges, new developments and new tasks. Working between so many different groups and people meant that every day was massively varied: one day I would have to understand sewage networks and flows (involving lifting manholes), the next I would be visiting providers of green prescription activities, and the day after talking to professionals at a local GP practice.

So what's next for the project and Wessex Water?
It's great to say that Wessex Water and other organisations warmed well to the project and details within, and it was subsequently presented to their board of directors and approved for funding to go ahead for the next 4 years!

How will this benefit your future?
The internship was a great chance to build upon essential skills that I will need for my future career in Chemical Engineering: collaboration, time management, budgeting, communication and project management.

It was also a great experience in terms of refining the kinds of jobs that I would like in the future. To be more specific, the internship made me realise that I would like to pursue jobs that bring big benefits to society and the environment at the same time.

What would be your one tip to someone who's thinking of an internship?
Enjoy it! It’s a chance to do something completely different and fully immerse yourself in it. Bring the enthusiasm and energy that a company looks for, and you can not only get a lot done (and feel really proud of yourself), but also create some incredibly useful connections and job prospects afterwards!


Jon is in his third year of PhD in the CSCT and is working with Dr Mirella di Lorenzo, Dr Petra Cameron and Dr Barbara Kasprzyk-Horden. See more information about Jon's research group.

Presenting my research at the Organoboron Chemistry session at Pacifichem in Hawaii

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📥  Seminars & Conferences

This post is contributed by Emma Lampard.


In December I was lucky enough to travel to the Hawaiian island of O’ahu to present my work at Pacifichem 2015, a large international conference held in Honolulu every five years. Approximately 15,000 chemists attended the conference, including myself and fellow CSCT students Rob Chapman (read his blog), Bill Cunningham and Caroline Jones (read her blog). The technical program contained contributions from 71 countries, emphasizing the collaborative nature of chemistry as a multidisciplinary science. More than 17,000 papers were presented in either oral or poster formats, in 334 symposia focusing on 11 different topical areas of chemistry.

Presenting my work in the Organoboron Chemistry session

Presenting my work in the Organoboron Chemistry session

I presented my research in the Organoboron Chemistry: Applications in Organic Synthesis, Biology and Materials session. My research focuses on the synthesis and use of benzoxaboroles for membrane separation. Benzoxaboroles are compounds of increasing interest due to their diverse range of potential applications. My project focuses on the synthesis of benzoxaborole monomers, which can then be incorporated into polymer membrane systems. Benzoxaboroles have been shown to have high affinity for both diols and fluoride, so the polymers produced will be screened for their ability to selectively extract catechol natural products from aqueous extracts of waste grape biomass and also their ability to remove fluoride from water.

My project aims to alleviate the adverse environmental impact of the wine industry by providing new routes to convert the waste biomass into economically viable chemical product streams and provide a cheap and simple method for the detection and removal of fluoride from drinking water. It was a fantastic experience to give an oral presentation of my work in front of many world-class researchers working in the field of organoboron chemistry. Although I was one of only very few students to present as a part of this session, my talk was very well received. I gained a lot from the experience and will definitely feel a lot more confident delivering presentations in the future.

Other talks of interest in my session included a presentation by Dennis Hall on boronic acid catalysis for the direct activation of alcohols in Friedel-Crafts alkylations using a new ferrocenium boronic acid salt catalyst, yielding only water as a byproduct and avoiding the use of other activating groups, making the reactions much greener compared to traditional methods. Also of note was Michinori Suginome who spoke about masked boronyl groups as directing groups for transition metal-catalyzed C-H functionalization.

Whilst in Hawaii we managed to spend a few days exploring the island on either side of the conference. Highlights included a hike up the Diamond Head crater, a visit to Pearl Harbour and snorkelling with Hawaiian green sea turtles. I am very grateful to the conference organisers for accepting me to present my work and for the funding from the CSCT and the RSC Organic Division Travel Grant Scheme which allowed me to attend this conference.

Sunset over Waikiki Beach

Sunset over Waikiki Beach

Emma is working towards her PhD on "Benzoxaboroles for Membrane Separation" with Professor Tony James, Dr Darrell Patterson and Dr Steven Bull.

 

Three Month Placement at Northwestern University and Pacifichem in Hawaii

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📥  Internships & visits, Seminars & Conferences

This post is contributed by Rob Chapman.


At the end of August 2015, I had the opportunity to go and spend three months working for Professor Karl Scheidt at Northwestern University, just north of Chicago. Whilst in the group I was working on some NHC (N-heterocyclic carbene) organocatalysis, in which Karl is a world leading expert. In particular I was working on NHC homoenolate chemistry combined with an in-situ iron oxidation in a tandem catalytic system (for more details feel free to ask). Seeing how the American system works was a real eye opener and lots of hard work, luckily the group was really welcoming and I made some good friends who were happy to keep me entertained for the time I was there. Showing me the sights and sounds of Chicago, the deep dish pizza is incredible! Luckily my time in Chicago overlapped with thanksgiving and Ben drew the short straw in inviting me to Ohio to spend thanksgiving with his family, the best turkey I’ve ever eaten!

After Chicago my travels were directed towards Hawaii for Pacifichem 2015, but not before meeting up with Bill Cunningham, Steve Bull and Tony James in Miami. From there we embarked on a mini road trip towards Houston, which meant we got to see some of the less travelled parts of the US. The trip also included stop offs at the University of Florida (Gainsville) and Tulane University (New Orleans) where Steve and Tony gave presentations. From Houston we flew to Honolulu for the conference meeting up with Caroline Jones, Emma Lampard and Marc Hutchby. Pacifichem is a once every five year conference which is able to attract some of the biggest names in chemistry from around the world, which I’m sure is helped by the excellent location, and this year was no exception. Being able to attend was a real privilege and I’m very grateful to the CSCT for the opportunity. There were many fantastic talks; with Professor Grubbs on his progress towards E-selective metathesis and Professor Hartwig on some elegant tandem catalysis. There was also a really interesting session on NHC chemistry organised by Professor Karl Scheidt. However, for me the most thought provoking and impressive talk was by Professor Baran who presented some excellent work towards Taxol total synthesis (and other important natural products and drug molecules along the way). His research showed me that organic synthesis can be sustainable and that rather than an area to be overlooked, there is still the opportunity for huge strives forward.

Rob is working towards his PhD on "A protecting group free strategy for the sustainable synthesis of polyketide natural products" with Dr Steven Bull, Dr Pawel Plucinski and Dr Matthew Jones.

The Secret Life of a Computational Scientist in the Chemistry Department

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📥  Research updates, Secret Life Blogs

In this first of our series of Secret Life Blogs, you will get an insight into the life of an anonymous Computational Scientist at the CSCT. 


computer-anonymousIn the depths of every chemistry department lies a lab unlike any other. No fume hoods, no questionable stains, a considerable lack of COSHH forms and any glassware contains a drinkable liquid. This lab belongs to the elusive computational chemists. Obviously, computational chemistry is rather different to the “traditional chemistry” we all dreamed of, but why do these strange individuals choose to live out their PhD lives staring at virtual atoms and molecules on their monitors? Here are some questions that you didn’t ask, answered anyway.

What do you actually do?
In a nutshell: Use powerful computers to (approximately) solve complex equations. The solutions to these equations shed light on the microscopic structure and origins of the macroscopic properties of chemical systems and materials. These days, computational chemistry is not so much a subsection of chemistry, but an exciting area where chemistry, quantum mechanics, physics, materials engineering, materials science and other disciplines all meet.

But I hate maths and physics, so I should avoid a computational project at all costs, right?
Well first things first, as scientists, there is no such thing as being bad at maths. Come on guys, let's just admit, we’re pretty decent at maths (clap yourself on the back). For computational modelling, it’s good to have an interest in maths as well as the “physics-y” end of the chemistry spectrum, for sure, but this should by no means is a deal breaker. Fortunately, there are a plethora of handy programs that can do all of the complicated mathematical legwork for you.

Computational chemistry 1

So you just put a couple of numbers in and press go!? Sounds like the dream!
Woah now, let’s nip this one in the bud. If there’s one thing we know about computers it’s that if you put rubbish in, you get rubbish out (or in other words, Computer says no). This is as true for simple addition on a pocket calculator as it is for a density functional theory code run on a national High Performance Computer. With so many variables that can influence the outcome of some of these simulations, getting sensible and meaningful numbers out of your calculations often requires a lot of experimenting. It is not as simple as ticking some boxes, pressing go, watching alternate videos about dancing cats and how to make hummus until the calculation has run and then pressing “publish paper”.

Computational chemistry 2

Hang on, so do you have to know how all the programs work or not?
You don’t need to read and understand all the code that makes up all the programs that you use. That would just be… mental. You can think of the programs, which contain all the whizzy physics and maths, as a car that you are using to traverse the terrain that is the structure landscape of your model system or material: You don’t have to know exactly how every part of the engine works or how the whole thing is bolted together to have a fruitful drive. Having said that, you do need to know how to drive it, where the fuel goes, how to check the oil and any post-docs in your office would probably really appreciate it if you knew how to change a wheel on your own.

Be honest… were you just a liability in the lab?
I was absolutely marvellous in the lab, thanks for asking. But in my experience, sometimes working in a lab was not all is cracked up to be (gasps echo through the corridors of chemistry). Granted, there’s definitely something really cool and highly satisfying about lab work: You start with one set of things, and by coaxing the atoms to do what you want, you finish with something different. However labs can also be maddeningly frustrating places in which your precious compound spills, the solvents run out and the glassware breaks. Believe it or not, that same sense of satisfaction that tickles the geek bone can be achieved within the realms of computational chemistry (no lab coat and goggles necessary!). Being able to shed light on mysterious or unexplained experimental data or tackle questions that you simply could not approach experimentally is a good enough justification for me to undertake a computational project.

None of your chemicals are real though. You know that, right?
Yes, thanks for that. Hopefully no amount of project-induced stress will cause me to start believing otherwise. But enjoy carrying out risk assessments for all of yours.

What’s the point then?
Have you ever checked the weather forecast? I bet you have. Simulations can be really, really useful! Over the past decade or so, computers have become incredibly powerful, which means even more accurate simulations are possible- they even get the weather right most of the time now. It’s the same with computational chemistry: many real-life, experimentally measurable material and chemical properties can be predicted by various methods incredibly accurately. This has immense applications for designing new materials as it gives a good indication as to what to try synthesising and fabricating first. The key, as with any methodology, is to know the limitations of each and which should be applied to what.

What do you like most about computational chemistry?
There is something really cool about moving individual atoms and molecules about in a material and getting results out that show how that has affected tangible, macroscopic properties. It’s also a big bonus to gain extremely transferrable skills along the way, like learning a programming language or two. You’ll soon find yourself writing loads of little programs to make all sorts of tasks so much easier or less repetitive. Also, no washing up.

What are the snags?
In this line of work, often what you’re waiting for is the program to predict the lowest energy configuration of the system, which represents its most stable state or ground state. Sometimes this takes ages and quite often the systems just don’t converge at all and you need to rethink your approach and start all over again. You also don’t get to wear a lab coat..…well, not legitimately.

Would you recommend it to a friend?
My advice would be to absolutely give it a whirl or to seriously consider doing so. Dismiss any notions that you’re “not good at maths” or you’re “not good with computers” as the baseless lies that they are if that’s what’s stopping you and either way push the boundaries of your comfort zone. Yes, it probably will be quite a steep learning curve no matter what your background given the intrinsic interdisciplinary nature of the field, but since when was a steep learning curve a bad thing?

With that our anonymous computational chemist scurried back to their lab. So next time you bump into a computational chemist, don’t be afraid to stop and have a chat. They won’t speak in just 011101 and could have some great ideas how to add some computational chemistry to your work, and if not they’ll have a great hummus recipe for sure.

Hoʻohuihui lāʻau in Honolulu (Chemistry in Honolulu)

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📥  Seminars & Conferences

This post is contributed by Caroline Jones.


In December 2015 four members of the CSCT travelled to the Hawaiian island of O’ahu to attend the 7th Pacifichem conference. Emma Lampard, Rob Chapman, Bill Cunningham and I joined around 15,000 other chemists in Honolulu for the five day conference which is held once every five years.

Views of Waikiki beach and Honolulu from Diamond Head Crater.

Views of Waikiki beach and Honolulu from Diamond Head Crater.

Parallel sessions were held across seven venues throughout the week which meant that though it could sometimes be difficult to decide between sessions, there was always something interesting to see.

A talk which stood out to the group was from John Hartwig who delivered an engaging presentation on multistep and multicatalytic transformations. Impressive tandem reactions were shown which involved initial catalytic C-H functionalisation steps, followed by a second catalytic transformation – allowing for the rapid synthesis of a wide array of industrially important molecules.

Also of note was Phil Baran who works in collaboration with industrial partners in the synthesis of complex natural product and drug molecules on multigram scales. He described elegant and scalable synthetic methodologies developed for key steps in their group’s synthetic routes. Another group highlight was from John Gordon’s research group at Los Alamos National Laboratory. This presentation detailed the catalytic conversion of biomass-derived molecules towards linear alkanes for use as fuels; a talk which highlighted the power of synthetic chemistry in wider applications.

Presenting our work at Pacifichem.

Presenting our work at Pacifichem.

Presenting my poster at the Green Techniques in Medicinal Chemistry session was a rewarding experience as I was able to meet researchers from around the world with whom my work was well received. After plenty of discussion at this session I also came away from it with new ideas to try in my future research. Bill, Emma and Rob also delivered excellent talks throughout the conference in varied sessions on catalysis for the upgrading of biomass-derived molecules, applications in organoboron synthesis and materials and tactics for complex molecule synthesis respectively.

Making the most of Pacifichem’s location we also managed to explore the area for a few days on either side of the conference. Highlights included a sweaty climb up the Diamond Head crater, a snorkelling trip to hunt for the Humuhumunukunukapua’a (the Hawaiian state fish) and a group skydive – a truly memorable experience! We are grateful for the funding from the CSCT and the RSC Organic Division Travel Grant Scheme which allowed us to attend this conference.

Our Hawaiian skydive!

Our Hawaiian skydive!

Caroline is working towards her PhD on "Sustainable catalytic methodology for functional group manipulation" with Professor Jonathan Williams, Dr Pawel Plucinski and Dr Steven Bull.

Fuel Cell Technology & Applications Conference, Naples, Italy.

  

📥  Research updates, Seminars & Conferences

CSCT student, Jon Chouler attended and gave a talk at the 6th European Fuel Cell Technology & Applications Piero Lunghi Conference (EFC), in Napoli, Italy. As well as being located in a beautiful city beside the Mediterranean Sea and the Vesuzio mountain, the conference focussed on a breadth of Fuel Cell research - such as hydrogen fuel cells, alternative fuel cells, and fuel cell modelling research, but his key interest was on a 2-day side event focussed on Microbial Fuel Cell technologies. Here is Jon's account on his trip:

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Jon presenting his research at the conference.

My PhD research is based on the development of Microbial Fuel Cells (MFCs) to be used as a biosensor for monitoring water quality. I aim to develop miniature MFCs to be used to assess water quality in a simple, inexpensive, rapid and onsite way. In particular I am interested in the effect that toxic compounds, such as organic compounds and pesticides, have on the performance of these MFC sensors, and hence the suitability of this technology for detecting such compounds.

There was a range of topics discussed for MFC technologies at the conference, such as MFCs used for energy generation from wastewater, winery wastewater, solid waste and other novel sources. A series of interesting talks were delivered by the team from Bristol BioEnergy Centre at the University of West England, who primarily use human urine as a feedstock for their MFCs. Their work aims to develop MFCs to generate energy from urine for use in remote and developing regions, and therefore their technology needs to be cost-effective and simple to use. Seeing their approaches to this challenge, such as using cheap materials and effective stacking configurations, allowed me to reflect on my own work and discuss ideas with them afterwards. We even discussed opportunities to hold Public Engagement events together in the future to showcase MFC technology to schools in the west of England.

A fascinating talk I attended was given by Dr Abraham Núñez from IMDEA Water in Spain, who discussed his work around desalination MFCs - in particular the use of MFCs to treat wastewater for energy generation and for freshwater production. As part of his work he discussed the use of in-field, real-time MFC biosensors that his team was using to detect organic contaminant concentrations at a sewage treatment works. This was fascinating to see and discuss, especially because in-field tests of my MFC devices is something that I would like to accomplish in my PhD. Fortunately, I managed to discuss this research with Abraham Núñez afterwards and there is a promising potential for cross collaboration between our research groups.

Fortunately, and for the very first time, I had the opportunity to present my research in detail during an oral presentation that I gave to attendees of the MFC side event. Although rather nerve-racking, this gave me a great chance to showcase all the work I have been doing in my PhD and discuss it in detail with experts in the field - not only through questions afterwards but also in conversations throughout the conference. As a results of this and networking with others, I had an opportunity to assess my work critically and also develop new ideas with others which will inevitably be helpful throughout my PhD.

As a final note I would strongly recommend others doing their PhD to attend an international conference strongly focussed on their research, and if possible give an oral presentation. This experience provided me with an invaluable opportunity to network, develop and share ideas, and create new collaborations that will help me in the future.

Jon is in his third year of his degree in the CSCT and is working with Dr Mirella di Lorenzo, Dr Petra Cameron and Dr Barbara Kasprzyk-Horden. See more information about Jon's work.