Profiles

Fredrik Grote

Fredrik Grote

Diploma-/undergraduate Student

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Arbetar vid Institutionen för material- och miljökemi
E-post fredrik.grote@mmk.su.se
Besöksadress Svante Arrhenius väg 16 C
Postadress Institutionen för material- och miljökemi 106 91 Stockholm

Om mig

Fredrik Grote föddes 30 mars 1995 i Stockholm. Han påbörjade sina universitetsstudier vid kandidatprogrammet i kemi på Stockholms universitet 2014. Efter att ha tagit kandidatexamen 2017 fortsatte han sina studier vid masterprogrammet i materialkemi och tog masterexamen 2019. Sedan september 2019 är han doktorand i Professor Alexander Lyubartsevs forskningsgrupp.

Undervisning

Assistent på kursen grundläggande kemi.

Forskning

Min forskning är inriktad på utveckling av modeller för att beskriva växelverkan mellan biomolekyler och oorganiska ytor. Jag studerar system bestående av lipider, peptider och titaniumdioxidnanopartiklar på ab-initio och klassisk atomistisk nivå.

Publikationer

I urval från Stockholms universitets publikationsdatabas
  • 2018. Fredrik Grote, Inna Ermilova, Alexander P. Lyubartsev. Journal of Physical Chemistry B 122 (35), 8416-8428

    In this work, we present results from molecular dynamics simulations of aqueous solutions of furfural and 5-hydroxymethylfurfural, which are important intermediates in the hydrothermal carbonization processes of biomass conversion. The computations were performed both at ambient and hydrothermal conditions using a two-level factorial design varying concentration, temperature, and pressure. A number of equilibrium and dynamic properties have been computed including enthalpies and free energies of vaporization, free energies of solvation, diffusion coefficients, and rotational/reorientational correlation times. Structural properties of solutions were analyzed using radial and spatial distribution functions. It was shown that the formation of hydrogen bonds among 5-hydroxymethylfurfural molecules is preferred compared to hydrogen bonding between 5-hydroxymethylfurfural and water. In addition, our results suggest that the oxygen atoms in the furan rings of furfural and 5-hydroxymethylfurfural do not participate in hydrogen bonding to the same extent as the oxygen atoms in the hydroxyl and carbonyl groups. It is also observed that furfural molecules aggregate under certain conditions, and we show how this is affected by changes in temperature, pressure, and concentration in agreement with experimental solubility data. The analysis of the computational results provides useful insight into the structure and dynamics of the considered molecules at conditions of hydrothermal carbonization, as well as at ambient conditions.

Visa alla publikationer av Fredrik Grote vid Stockholms universitet

Senast uppdaterad: 15 januari 2020

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