HYBRIDIS: Dispersion forces in media — A hybrid approach combining macroscopic quantum electrodynamics with microscopic density functional theory

• Applicants: Professor Dr. Stefan Yoshi Buhmann; Privatdozent Dr. Michael Walter
• Subject Area: Optics, Quantum Optics and Physics of Atoms, Molecules and Plasmas ; Physical Chemistry of Solids and Surfaces, Material Characterisation
• Term: from 2018 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 403680418

• Final Report Year: 2024

Final Report Abstract

Dispersion forces, fundamental interactions between particles governed by quantum mechanics, play pivotal roles in diverse fields like materials science, biology, and chemistry. Traditionally, describing these forces required intricate atomic-level models, posing significant computational challenges, especially in scenarios involving multiple particles or media. Recent research has focused on refining our understanding of dispersion forces, particularly in complex systems. This entails developing models that account for various factors influencing particle interactions, such as particle shape, surrounding media, and environmental effects on electronic properties. One crucial aspect of this research involves accurately predicting dispersion force behaviour in different contexts. For instance, investigations into particle-surface interactions and the impact of solvents on these interactions are central themes. By integrating theoretical approaches like Density Functional Theory (DFT) and macroscopic Quantum Electrodynamics (mQED), researchers strive to create comprehensive frameworks to understand dispersion forces more effectively. Practical applications of this research are abundant. Improved understanding of dispersion forces can enhance catalyst design, elucidate colloidal systems’ behaviour, and guide the development of novel materials. By refining models and integrating diverse theoretical frameworks, researchers aim to make computational predictions more accurate and efficient, ultimately advancing our understanding of dispersion forces in complex systems. In summary, recent advancements in understanding dispersion forces mark significant progress toward unravelling their intricacies in complex systems. Researchers are poised to unlock new insights into these fundamental interactions through interdisciplinary collaboration and innovative theoretical approaches, with profound implications for numerous scientific disciplines.

Publications

• Dispersion forces in inhomogeneous planarly layered media: A one-dimensional model for effective polarizabilities. Physical Review A, 99(6).
  Fiedler, Johannes; Spallek, Fabian; Thiyam, Priyadarshini; Persson, Clas; Boström, Mathias; Walter, Michael & Buhmann, Stefan Yoshi
  
• Dispersion Forces Stabilize Ice Coatings at Certain Gas Hydrate Interfaces That Prevent Water Wetting. ACS Earth and Space Chemistry, 3(6), 1014-1022.
  Boström, Mathias; Corkery, Robert W.; Lima, Eduardo R. A.; Malyi, Oleksandr I.; Buhmann, Stefan Y.; Persson, Clas; Brevik, Iver; Parsons, Drew F. & Fiedler, Johannes
  
• Impact of effective polarisability models on the near-field interaction of dissolved greenhouse gases at ice and air interfaces. Physical Chemistry Chemical Physics, 21(38), 21296-21304.
  Fiedler, Johannes; Parsons, Drew F.; Burger, Friedrich Anton; Thiyam, Priyadarshini; Walter, Michael; Brevik, I.; Persson, Clas; Buhmann, Stefan Yoshi & Boström, Mathias
  
• Comparison of Theory and Experiments on van der Waals Forces in Media—A Survey. The Journal of Physical Chemistry C, 124(44), 24179-24186.
  Burger, Friedrich Anton; Corkery, Robert William; Buhmann, Stefan Yoshi & Fiedler, Johannes
  
• Full-Spectrum High-Resolution Modeling of the Dielectric Function of Water. The Journal of Physical Chemistry B, 124(15), 3103-3113.
  Fiedler, Johannes; Boström, Mathias; Persson, Clas; Brevik, Iver; Corkery, Robert; Buhmann, Stefan Yoshi & Parsons, Drew F.
  
• Macroscopic quantum electrodynamics and density functional theory approaches to dispersion interactions between fullerenes. Physical Chemistry Chemical Physics, 22(40), 23295-23306.
  Das, Saunak; Fiedler, Johannes; Stauffert, Oliver; Walter, Michael; Buhmann, Stefan Yoshi & Presselt, Martin
  
• Nontrivial retardation effects in dispersion forces: From anomalous distance dependence to novel traps. Physical Review B, 101(23).
  Fiedler, Johannes; Berland, Kristian; Spallek, Fabian; Brevik, Iver; Persson, Clas; Buhmann, Stefan Yoshi & Boström, Mathias
  
• Premelting of ice adsorbed on a rock surface. Physical Chemistry Chemical Physics, 22(20), 11362-11373.
  Esteso, V.; Carretero-Palacios, S.; MacDowell, L. G.; Fiedler, Johannes; Parsons, D. F.; Spallek, F.; Míguez, H.; Persson, C.; Buhmann, Stefan Yoshi; Brevik, I. & Boström, M.
  
• Reliable Computational Prediction of the Supramolecular Ordering of Complex Molecules under Electrochemical Conditions. Journal of Chemical Theory and Computation, 16(8), 5227-5243.
  Hartl, Benedikt; Sharma, Shubham; Brügner, Oliver; Mertens, Stijn F. L.; Walter, Michael & Kahl, Gerhard
  
• Signature of Short-Range van der Waals Forces Observed in Poisson Spot Diffraction with Indium Atoms. Physical Review Letters, 125(5).
  Gack, Nicolas; Reitz, Christian; Hemmerich, Joshua Leo; Könne, Max; Bennett, Robert; Fiedler, Johannes; Gleiter, Herbert; Buhmann, Stefan Yoshi; Hahn, Horst & Reisinger, Thomas
  
• Spectroscopy of Nanoparticles without Light. Physical Review Applied, 13(1).
  Fiedler, Johannes; Persson, Clas & Buhmann, Stefan Yoshi
  
• Effective screening of medium-assisted van der Waals interactions between embedded particles. The Journal of Chemical Physics, 154(10).
  Fiedler, Johannes; Walter, Michael & Buhmann, Stefan Yoshi
  
• Self-preserving ice layers on CO2 clathrate particles: Implications for Enceladus, Pluto, and similar ocean worlds. Astronomy & Astrophysics, 650, A54.
  Boström, Mathias; Esteso, Victoria; Fiedler, Johannes; Brevik, Iver; Buhmann, Stefan Yoshi; Persson, Clas; Carretero-Palacios, Sol; Parsons, Drew F. & Corkery, Robert W.
  
• Purcell-induced suppression of superradiance for molecular overlayers on noble atom surfaces. The Journal of Chemical Physics, 157(19), 194111.
  Fiedler, Johannes; Berland, Kristian & Buhmann, Stefan Yoshi
  
• Origin of anomalously stabilizing ice layers on methane gas hydrates near rock surface. Physical Chemistry Chemical Physics, 25(9), 6636-6652.
  Li, Yang; Corkery, Robert W.; Carretero-Palacios, Sol; Berland, Kristian; Esteso, Victoria; Fiedler, Johannes; Milton, Kimball A.; Brevik, Iver & Boström, Mathias
  
• Perspectives on weak interactions in complex materials at different length scales. Physical Chemistry Chemical Physics, 25(4), 2671-2705.
  Fiedler, J.; Berland, K.; Borchert, J. W.; Corkery, R. W.; Eisfeld, A.; Gelbwaser-Klimovsky, D.; Greve, M. M.; Holst, B.; Jacobs, K.; Krüger, M.; Parsons, D. F.; Persson, C.; Presselt, M.; Reisinger, T.; Scheel, S.; Stienkemeier, F.; Tømterud, M.; Walter, M.; Weitz, R. T. & Zalieckas, J.
  
• Hybrid quantum-classical polarizability model for single molecule biosensing. Nanoscale, 16(11), 5820-5828.
  Zossimova, Ekaterina; Fiedler, Johannes; Vollmer, Frank & Walter, Michael