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Joint Research Group Simulation of Energy Materials

Joint Research Group

The joint research group "Simulations of Energy Materials" is a cooperation between the Helmholtz-Zentrum Berlin and the University of Freiburg. Research in our group is devoted to the investigation of the physical properties of functional interfaces that are important for energy storage and conversion materials, such as solar fuels devices, supercapacitors, batteries, and nanoreactors using molecular modeling and computer simulations. In particular, we look at (electrified) liquid-solid interfaces between metal-like or semiconducting electrode surfaces and aqueous or organic electrolyte solvents, in close collaboration with in-house experimentalists at HZB. Our group employs approaches from density functional theory, statistical mechanics, reaction-diffusion and liquid state theory as well as various multi-scale computer simulation techniques, such as polarizable molecular dynamics (MD) or Brownian dynamics (BD) simulations.

> Applied Theoretical Physics - Computational Physics @ University of Freiburg


12/2021: 🔥HOT🔥 article in PCCP: Combined first-principles statistical mechanics approach to sulfur structure in organic cathode hosts for polymer based lithium–sulfur (Li–S) batteries

11/2021: We congratulate Mila Miletic for the successful defense of her PhD thesis!

08/2021: Highlight publication: Highly Heterogeneous Polarization and Hydration of Gold Nanoparticles in Aqueous Electrolytes in ACS Nano

06/2021: Highlight publication: How the hydroxilation state of the (110)-rutile TiO2 surface governs its electric double layer properties in PCCP

12/2020: Highlight publication: How Shape and Chemistry of Molecular Penetrants Control Permeability in Responsive Membranes in ACS Nano

12/2020: We congratulate Rohit Nikam for the successful defense of his PhD thesis!

11/2020: We are happy to welcome our new joint PhD-student Xiangfei Wang who will work in AG Bande!

11/2020: We are happy to welcome our new PhD-student Diptesh who will work on Polymer-Based Batteries!

10/2020: We congratulate Chanbum Park for the successful defense of his PhD thesis!

08/2020: We are happy to welcome our new PhD-student Thorren Grimm in the HEIBRIDS graduate school!

03/2020: 2nd Workshop on Multi-scale modeling of functional interfaces and soft materials at HZB Berlin

11/2019: We are pleased to welcome Yannik Schütze as our new PhD student!

10/2019: Highlight publication: Aqueous Nanoclusters Govern Ion Partitioning in Dense Polymer Membranes in ACS Nano

03/2019: Highlight publication: A new concept of a dual-ion battery by exploiting a liquid-liquid phase separation in aqueous biphasic systems (ABSs) proposed in Chasing Aqueous Biphasic Systems from simple salts by exploring the LiTFSI/LiCl/H2O phase diagram, published in ACS Cent. Sci.

03/2019: Highlight publication: Tuning the permeability of dense membranes by shaping nanoscale potentials in Phys. Rev. Lett.

02/2019: Black Forest Workshop on Multi-scale modeling of functional interfaces and soft materials

08/2018 We are pleased to welcome Holger-Dietrich Saßnick as our new PhD student!

05/2018 Highlight publication: Selective Molecular Transport in Thermoresponsive Polymer Membranes: Role of Nanoscale Hydration and Fluctuations.

04/2018 Establishment of the new Joint Research Group EE-GSEM for Simulations of Energy Materials

04/2018 Prof. Dr. Joachim Dzubiella has been appointed as Professor for Applied Theoretical Physics - Computational Physics at the Albert-Ludwigs University of Freiburg (link: (https://www.physik.uni-freiburg.de/forschung)

02/18 Xiao Xu defended his PhD thesis on "Molecular modeling of the complexation of proteins with strong anionic polyelectrolytes"

02/18 Richard Gregor Weiss defended his PhD thesis on "The role of water in the kinetics of hydrophobic molecular recognition"

01/18 The detailed transport and structural properties of Li/S electrolytes published in JPS. (link: https://www.sciencedirect.com/science/article/pii/S0378775317314350)

12/17 Rafael Roa Chamorro has been appointed as Assistant Professor at the University of Malaga (Spain)

07/17 "A general theory for surface-catalyzed bimolecular reactions in responsive nanoreactors published in ACS Catal." (link: https://pubs.acs.org/doi/10.1021/acscatal.7b01701)

07/16 Karol Palczynski defended his PhD thesis on "Multiscale modeling of structure formation and dynamic properties of organic molecules in hybrid inorganic/organic semiconductors"

04/16 Nils Heptner defended his PhD thesis on "Dynamics and non-equilibrium structure of colloidal dumbbell-shaped particles in dense suspensions"

11/15 Cemil Yigit defended his PhD thesis on "Theoretical modeling and computer simulations of protein adsorption onto soft polymeric layers"

09/15 Stefano Angioletti-Uberti becomes Professor of Soft Matter in Beijing University of Chemical Technology

04/15 Curvature Effects on Hydrophobic Hydration Dynamics accepted in Phys. Rev. Lett.

02/15 Prof. Dr. Joachim Dzubiella receives an ERC Consolidator Grant!