Doctoral Themes

Solubility of Greenhouse Gases in Task-Specific Ionic Liquids by AIMD and MD Simulations

Supervisors

Karina Shimizu, karina.shimizu@tecnico.ulisboa.pt

Carlos Manuel Faria de Barros Henriques, carlos.henriques@tecnico.ulisboa.pt

Registration Institution

Instituto Superior Técnico, Universidade de Lisboa

Project description

In this project, solubility of greenhouse gases in task-specific ionic liquids (ILs) will be studied by molecular dynamics simulations (MD) and by ab initio molecular dynamics simulations (AIMD). IL will be combined with zeolites, metal-organic frameworks (MOFs) and support material to encompass more complex and heterogeneous systems. Basically, there are four types of system that will be considered. These include pure IL, supported ionic liquids (SILPs), MOF-IL, and zeolites-IL systems. Three of them include some sort of metal-substrate interaction in the IL media. These four lines of research based on four different types of system are intersected by three levels of implementation of the corresponding simulations: i) force-field development and parameterization; ii) setting-up, testing (validation), equilibration and production of MD or AIMD simulation runs; and iii) data farming of MD/AIMD results. It is very important to stress that some of the results obtained at a given implementation level for a given system can have an impact in the development of other tasks. Such synergistic and interconnected approach implies that it is hard to envisage at this point the whole timeline of the present working program.

The task-specific ionic liquids are adequate for later CO2 utilization in valuable products and thus the regeneration of the adsorbents.

Also, a short-term mission (6 months) to prof. Barbara Kirchner is planned since she is an expert in AIMD algorithms and can orient the PhD candidate in the tasks related to the implementation of the codes to model metal-IL interactions.

Keywords

Sustainable chemistry; Global warming; Metal-organic frameworks; Zeolites; Supported ionic liquids

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