Beat Buesser

Beat

Postdoctoral Associate

E18-566A
Email: bbuesser@mit.edu

2012 – 2013 Postdoctoral Fellow, ChemE, MIT, Swiss National Science Foundation
2011 Doctor of Sciences, D-MAVT, ETH Zurich
2007 MSc Process Engineering, D-MAVT, ETH Zurich
2005 BSc Mechanical Engineering, D-MAVT, ETH Zurich

After receiving a Bachelor of Science in Mechanical Engineering and a Master of Science in Process Engineering both from ETH Zurich, Switzerland, I earned my PhD in 2011 for the thesis “Multiscale Design for Aerosol Synthesis of Functional Nanoparticles” with my advisor Prof. Dr. Sotiris E. Pratsinis at the Particle Technology Laboratory at ETH. I have received a SNF Fellowship for prospective researchers from the Swiss National Science Foundation to continue my research as a postoctoral research fellow at the Massachusetts Institute of Technology in the group of Prof. Dr. William H. Green.

Current Research Topics

Reaction Mechanisms of Heteratomic Species

heteroatoms

The open-source software Reaction Mechanism Generator (RMG), developed by our group in python and Java, explores networks of reaction mechanisms and discovers the small set of core species (blue nodes) that are able to represents the macroscopic properties (e.g. ignition delay) of the complete reaction network by evaluating interactions of the core with the edge of the network (red nodes). Important edge species are added to the core network until a finishing criteria is reached. I am extending RMG to account for heteroatoms, especially nitrogen, to extend RMG’s range of chemistry. Simultaneously I am training the thermochemistry and kinetics databases of RMG applying machine learning principles to improve its estimations of rate constants and chemical equilibriums.

Recent developments: https://github.com/bbuesser

Network analysis and visualization: CHEMKIN-PRO, Gephi

 

Kinetics and Mechanisms of Heterogeneous Catalysis

catalysis

Catalysts are crucial to transform biomass derived bio-oils into intermediates for liquid transportation fuels. We are studying the reaction kinetics and mechanisms during hydro-deoxygenation of such oxygenates derived from biomass using large scale Density Functional Theory (DFT) calculations. The discovered kinetics and mechanisms allow us to generate leads for experimental catalysis studies and to computationally design new catalyst materials.

Collaboration with the Roman Group at MIT.

Software: CP2KCPMD
High Performance Clusters: Hopper at NERSC, Pharos at MIT

 

Uncertainty in Empirical Corrections to Thermochemistry based on Quantum Chemistry

dft

Because of the exponential dependence of reaction rate constants on the enthalpy of formation, small errors in the enthalpy lead to significant errors in the rate constant. Comprehensive first-principles calculations of very high accuracy atomization energies are now practical for small molecules. However these complex calculations are currently impractical for even moderately large molecules. In heterogeneous catalysis, as presented above, inexpensive Density Functional Theory (DFT) methods are used routinely that have even larger error bars than wave function methods. Therefore we are investigating simple empirical schemes and their uncertainty to correct the enthalpy of formation based on low accuracy quantum mechanics calculations.

Software: MOLPRO

 

Sintering Rate and Mechanisms of Silver Nanoparticles

silver

Silver nanoparticles are nowadays used in around 25% of all consumer products containing nanostructured materials. Its antibacterial and plasmonic properties make it a key material for catalysts, bio-sensors, solar cells and bactericidal applications. Gas-phase manufacturing allows production of large quantities of nanoparticles. Therefore we are studying the growth processes of silver nanoparticles by sintering in gas-phase. Classic Molecular dynamics allows us to simulate the evolution of thousands of atoms over the course of several nanoseconds and reveal sintering mechanisms and rates that are crucially needed for the computational design of nanoparticle manufacturing processes and target product particle development.

Software: LAMMPS

 

Publications

  1. Buesser, B., M. C. Heine and S. E. Pratsinis, “Coagulation of highly concentrated aerosols”, J. Aerosol Sci. 40, 89-100 (2009).
  2. Teleki, A., B. Buesser, M. C. Heine, F. Krumeich, M. K. Akhtar and S. E. Pratsinis, “Role of gas-aerosol mixing during in-situ coating of flame-made titania particles”, Ind. Eng. Chem. Res. 48, 85-92 (2009).
  3. Buesser, B. and S. E. Pratsinis, “Design of aerosol particle coating: thickness, texture and efficiency”, Chem. Eng. Sci. 65, 5471-5481 (2010).
  4. Buesser, B. and S. E. Pratsinis, “Design of gas-phase synthesis of core-shell particles by computational fluid – aerosol dynamics”, AIChE J. 57, 3132-3142 (2011).
  5. Gröhn A. J., B. Buesser and S. E. Pratsinis, “Design of turbulent flame aerosol reactors by mixing-limited fluid dynamics”, Ind. Eng. Chem. Res. 50, 3159-3168 (2011).
  6. Buesser, B., A. J. Gröhn and S. E. Pratsinis, “Sintering rate and mechanism of TiO2 nanoparticles by molecular dynamics”, J. Phys. Chem. C 115, 11030-11035 (2011).
  7. Buesser, B. and S. E. Pratsinis, “Design of aerosol coating reactors: Precursor injection”, Ind. Eng. Chem. Res. 50, 13831-13839 (2011).
  8. Buesser, B. and S. E. Pratsinis, “Design of nanomaterial synthesis by aerosol processes”, Annu. Rev. Chem. Biomol. Eng. 3, 103-127 (2012).
  9. Buesser, B. and A. J. Gröhn, “Multiscale aspects of modeling gas-phase nanoparticle synthesis”, Chem. Eng. Technol. 35, 1133-1143 (2012).