Profiles

Fredrik Grote

Fredrik Grote

Diploma-/undergraduate Student

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Works at Department of Materials and Environmental Chemistry
Email fredrik.grote@mmk.su.se
Visiting address Svante Arrhenius väg 16 C
Postal address Institutionen för material- och miljökemi 106 91 Stockholm

About me

Fredrik Grote was born March 30, 1995 in Stockholm, Sweden. His academic path started at the bachelor program in chemistry at Stockholm University in 2014. After receiving his bachelor of science degree in 2017 he joined the master program in materials chemistry at Stockholm University and received his master of science degree in 2019. Since September 2019 he is a PhD student in the group of Professor Alexander Lyubartsev.

Teaching

Assistant on the course General Chemistry.

Research

My research focuses on developing computational models for describing interactions between biomolecules and inorganic surfaces. In particular I study systems consisting of lipids, peptides and titanium dioxide nanoparticles on ab-initio and classical atomistic level.

Publications

A selection from Stockholm University publication database
  • 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.

Show all publications by Fredrik Grote at Stockholm University

Last updated: January 15, 2020

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