Doctoral themes 2023
Solubility and Utilization of CO2 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
Project description
In this project, solubility, and conversion in valuable products of CO2 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 and metal-organic frameworks (MOFs) to encompass more complex and heterogeneous systems. Basically, there are two types of system that will be considered. These include MOF-IL, and zeolites-IL systems. All systems include some sort of metal-substrate interaction in the IL media. These lines of research based on 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
