Erasmus

A group of students and tutors from Paris 13 visited Chemicum. Aurélie and Chris on the left and David with sunglasses in the middle. Georgi (on the right) made a nice excursion. Next year two Erastus students from Paris 13 will be studying in Tartu!

Gromacs topology files for common RTIL ions

Gromacs topology files for common RTIL ions are available at https://github.com/olunet/RTIL-FF. Most of them were written in 2012–2013 by Isabel Lage-Estebanez and Vladislav Ivaništšev, and tested in MD simulations of ionic liquid bulk. Some, like FEP-anion and B(CN)4-anion, were added recently and are not well tested. You are welcome to try and give the feedback at GitHub.

Visiting Tartu in November

A list of things to bring with you:

  • Gloves, hat and scarf (the average temperature is −1.5°C)
  • Waterproof boots or trekking boots (with a good grip in case there is ice)
  • Layered clothing (like pullovers and cardigans, so that you can remove or add layers according to the weather and how fast you are moving)
  • Swimming equipment (for SPA and sauna or why not doing some winter swimming?)
  • Napkins for a runny nose
  • A postcard to pin in the office 5072 where Vladislav works

A valuable message

My friend Olga Jasnovidova has recently finished her PhD studies in Brno in Czech republic. In her acknowledgement speech she concluded the 7 years-long work and gave a message for young ones. Here it is.

“””
“Science is one of the most creative fields to work in”

Through my PhD studies I have learned that science has two dimensions: one scientific, and one human… and that, of the two, the human dimension is the more difficult to grasp.

I understood that, in order to achieve your goals, you must not only care about your work or yourself. You have got to care about the people around you: senior and junior students, technicians, facility managers, senior colleagues, your supervisors. As you step into PhD studies, you should not expect them to support and motivate you, but rather you yourself should start by supporting and motivating them.

I have also learned that one of the most effective ways to grow and develop is to ask for feedback, then learn to accept it and moreover learn to give constructive feedback yourself. This process can be painful for our egos, but it is the only way to grow.

Most importantly, I have learned that there are always several ways to achieve the same goal. There is no one correct way to reach one’s target. Therefore, you should always stay open to new ways to achieve your goals.

Based on my experience, I would like to say to younger students that they should not fear anything new or unfamiliar. Please don’t create any mental barriers for yourselves. Academic research seems like a very conventional and strict field after Bachelor’s or Master’s studies or peer review, but it is not so. Science is one of the most creative fields to work in, providing endless opportunities to grow and discover. Just learn the rules and then use them to create. You can do something truly unique for the first time in human history, something that will lay a path for many to follow. Believe in your own abilities. Every single day you have an opportunity to do something amazing — don’t waste it.
“””

P.S. Olga, congratulations!

P.P.S. Meanwhile Samual Coles defended his PhD thesis in Oxford. Grande Sam! Sam, congratulations!

The second visit of Iuliia

By Iuliia:

“””

I have been collaborating with the Electrical Double Layer group from the University of Tartu since the beginning of 2016. I had been to Tartu once, in March’2016, and this August I have visited the group again. During this visit, I was accompanied by Dr. Marco Preto, Researcher in Novelmar Project from Interdisciplinary Centre of Marine and Environmental Research of the University of Porto.
The host institution received us very warmly. There was no need to settle any bureaucracy procedures – Estonian efficiency does not cease to amaze me. Everything was taken care of in advance, and we immediately got out a working spaces, keys or anything we could need for work. I think such attitude is very important for these short visits.
In Estonia we spent two wonderful weeks with work and leisure interconnected. Most of the time in Tartu we worked closely with Dr. Vladislav Ivaništšev and his team, where very productive work was carried out, with social activity interludes that recharged us with a relaxed exchange of ideas. During this visit, the work on developing of an approach to an analysis of electrical double layer in ionic liquids systems was conducted, and an article on our previously done work was prepared for submission.
Among all the Master and PhD students, that are being trained at the group, Meeri Lembinen must be acknowledged especially. Meeri, besides being a brilliant student, is a perfect manager. I suspect, due to her care and attention we have not got a single problem at the university and during the whole stay were accompanied by her and felt like at home.
I hope, our fruitful collaboration is to be continued!

“””

Iuliia (left), Meeri (right)

Predictions of Physicochemical Properties of Ionic Liquids with DFT

We have published an article in Computation, where we discuss predicting both static and dynamic physicochemical properties of ionic liquids with density functional theory. We prepared a workflow using NaRIBaS and conducted the calculations with 48 common ionic pairs. Thence, we estimated relevant properties for practical electrochemical applications, such as electrochemical stability and viscosity.

This work is an example how a simplistic computational model can be used in combination with informatics techniques to obtain relevant information about the ionic liquids. It can be found at the MDPI Journal website (Computation 2016, 4(3), 25; doi:10.3390/computation4030025).


Figure 6 from the article.
Figure 6 from the article. The relation between the electrochemical stability window (EW) and the estimated activation energy of viscosity (Eaest).

Sergey Sosnin’s visit to Tartu

I was in a three-days academic trip in December 2016 within a collaboration between Skoltech research group of Prof. Maxim Fedorov and Tartu theoretical electrochemistry group. My primary goal was to study 3D-RISM method for calculation of the solvatation of molecules and applying this method in my QSAR researches. During my visit I’ve worked closely with Maksim Mišin. He has trained me the 3D-RISM methodology, workflow, and theoretical background. After that we have done a small project related with application of RISM in deep learning for chemoinformatics tasks. I was inspired by good theoretical and practical skills of researchers in the theoretical electrochemistry group. We discussed a lot about current science challenges, and I hope that mutual exchange of ideas was helpful for both.

Because it was my first visit to Tartu I had have intended to familiarize myself with this town. Maksim Mišin and Dr. Vladislav Ivaništšev have represented me this city and have told me a lot of interesting things about Estonia. I was really enjoyed in this trip, and I hope that I will visit it again.

Sergey Sosnin

Soaked to the skin: tuning ionic liquids for electrochemical devices

A post in JPhys+ about our recent article: Researchers at the Universities of Santiago de Compostela, A Coruña, Tartu, Stratchclyde and Cambridge, shed light on the structure of the electrified interface in mixtures of contaminated ionic liquids in their recently published JPCM letter.

Soaked to the skin: tuning ionic liquids for electrochemical devices

The article is published here: http://iopscience.iop.org/article/10.1088/0953-8984/28/46/464001

P.S. This publication became possible thanks to the COST CM1206.

P.P.S. Finally they have corrected the authors names!