MD simulation of BMPyrDCA between graphene walls

Simple demonstration of a molecular dynamics simulation of 408 BMPyrDCA ionic pairs between two graphene walls.

Inputs (packmol.inp, STEEP.mdp, RUN.mdp, topol.top) and force field parameters: github.com/vilab-tartu/LOKT.02.048/tree/master/MD_Gr-BMPyrDCA_pbc. The force fields are taken from github: github.com/vladislavivanistsev/RTIL-FF. References are given within the files.

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MD simulation of bulk BMPyrDCA ionic liquid

Simple demonstration of a molecular dynamics simulation of 25 BMPyrDCA ionic pairs in a box.

Inputs (packmol.inp, STEEP.mdp, RUN.mdp, topol.top) and force field parameters: github.com/vilab-tartu/LOKT.02.048/tree/master/MD_BMPyrDCA_box. The force fields are taken from github: github.com/vladislavivanistsev/RTIL-FF. References are given within the files.

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Travel tips

Summer is a great time for research visits, schools as well as vacations. Here is my check list for a safe trip.

  • Passport, ID card and driving license (and a secure place for these documents)
  • A bottle of water (stay hydrated)
  • Cough drops
  • Wet wipes and napkins
  • Something to read or listen (headphones)
  • A notebook or something to write on
  • A scarf or something to protect your neck from cold
  • A cap or something to close your face while sleeping
  • Sunglasses
  • Compression socks
  • Lightweight and water-resistant pair of shoes
  • Some coins and some cash
  • A universal adapter

6th Baltic Electrochemistry Conference

The 6th Baltic Electrochemistry Conference held in Helsinki, Finland during a period of 14-17 June and collects researchers dedicated to the science and technology of electrochemistry around the Baltic. This conference provides a forum for individuals from research organizations and companies to learn about the latest developments in this rapidly evolving field, to discuss with renowned experts and to build their networks in an informal and friendly atmosphere. The conference covers all forms of electrochemistry, including, but not limited to experimental and theoretical aspects of charge transfer at electrochemical interfaces, electrochemical materials science, and electrocatalysis. In addition, emergent technologies like electrodeposition of nanomaterials and functionalized electrodes, and electrochemical nanostructuring feature along with related poster presentation sessions.

I am taking part in these conference with the poster presentation “DFT-based modeling of associates of ionic liquid ions” where discuss the ability of prediction properties of novel type electrolytes by applying the results of the DFT calculations of simpler ionic associates. For this reason, the effect of the self-interaction and dispersion corrections on the results of DFT calculations for 48 ionic associates has been investigated [1]. The magnitude of the corrections strongly depends on the anion choice and especially in the case of halide anions. It is very important to pay particular attention to that fact because ionic liquid mixture with the addition of halides has attracted attention as a possible electrolyte for supercapacitors [2].

[1] I. Lage-Estebanez, A. Ruzanov, J. M. García de la Vega, M. V. Fedorov and V. B. Ivaništšev, Self-interaction error in DFT-based modelling of ionic liquids, Phys. Chem. Chem. Phys., 18 (2016) 2175-2182.

[2] T. Tooming, T. Thomberg, L. Siinor, K. Tõnurist, A. Jänes, E. Lust, A type high capacitance supercapacitor based on mixed room temperature ionic liquids containing specifically adsorbed iodide anions, J. Electrochem.