Thesis supervisor: Milán Szőri
Location of studies (in Hungarian): Miskolci Egyetem, MAK, Kémia Intézet Abbreviation of location of studies: MAKKI
Description of the research topic:
No matter how far combustion technology has advanced since the first meat was cooked, clean combustion remained the ultimate aim of the humankind. Furthermore, long-time, rapidly accessible energy storage is also central issue of the modern civilization. In principle, energy stored in chemical bonds can be sustainable alternative to fossil energy if rapid carbon cycle of a high energy density molecule is used. In order to do so, a potential, multifunctional platform molecule needs to be identified which can serve as energy storage, raw materials which can be formed through a cheap and sustainable production from biomass. The energy density and combustion properties of such candidates can be predicted using ab initio computation. The aim of this project is to describe these properties of biomass derived molecules using ab Initio/RRKM-master equation methods employed to various reaction pathways, and to obtain pressure- and temperature- dependence of the major channels.
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