Interpretations of Raman Spectra through calculations for crystals of ionic liquids, Calculations in relation to CO2 adsorption and reduction on aminated polymers and solids, and H2O adsorption/crystallization of hydrates on titanates.

NAISS 2023/5-310


NAISS Medium Compute

Principal Investigator:

Niklas Hedin


Stockholms universitet

Start Date:


End Date:


Primary Classification:

10403: Materials Chemistry

Secondary Classification:

10407: Theoretical Chemistry



We are exploring Raman calculations for several synthesized multi-hydroxyl-based ionic liquids (IL), more specifically for an S-layered type structure named (IL1-1) at room temperature. We will obtain conformational isomers and molecular interaction of (IL-1) using DFT calculations and compare results with the experimental Raman spectrum for validation. By following these results we will systematically investigate the relationship between molecular confirmation and crystal structures. This scientific publication ( relates to the above discussion of DFT calculations of ionic liquids. Secondly, in the group we have prepared a series of polyethylene imine (PEI) modified Cu2(OH)PO4 adsorbents experimentally. Here, we need computing resources for DFT calculations and investigation of the CO2 adsorption capacity, reaction kinetics, thermodynamics, and cycling stability of the aminated chemisorbents. To check the adsorption strength, we will first adsorb CO2 molecules randomly on the studied system at all possible sites and calculate binding energy using the computational tool. The results of binding energy decide the strong adsorption positions of the aminated sorbent. We will also calculate the adsorption capacity of this system using binding energy analysis, the system cannot adsorb more CO2 molecules when the binding energy result becomes positive. We can also explore the reaction kinetics of CO2 molecules after the limit at which the binding energy becomes positive. Here is a relevant scientific publication ( that can describe the above-discussed adsorption and capacity determination mechanism based on First Principles calculations using the VASP simulation package. In our third study, we need computing resources for calculating the adsorption energy and some specific electron structure variation (like DOS and charge differences) of the gas hydrate formation on different surfaces of titanates. We will first optimize the crystal structure of H2Ti2O5 and then adsorb water molecules in the same crystal at different positions, calculate the binding energy of each position, and compare their results for the determination of a strong binding site in the crystal. We will also calculate the basic electronic properties of the H2O adsorbed H2Ti2O5 which involves Band structure calculations, Density of states, Electron localization function, and Charge transfer properties of the studied material. These calculations provide a systematic analysis of the change in conductivity and bonding features of the studied material before and after the adsorption of water molecules in H2Ti2O5. As described, this project contains three different studies which need computational support for the calculation of corresponding experimental properties for data validation and will be disseminated through the publication of scientific articles. Furthermore, attendance at the international conference on the corresponding studies will make it possible to share knowledge and build networks with researchers around the world.