Latest Publications


“Gecko adhesion: A molecular-simulation perspective on the effect of humidity”, T. Materzok, S. Gorb, and F. Müller-Plathe, Soft Matter 18, 1247–1263 (2022). [DOI: 10.1039/d1sm01232k]

“Self-Assembly of Model Triblock Janus Colloidal Particles in Two Dimensions”, K. Bahri, H. Eslami, and Florian Müller-Plathe, J. Chem. Theor. Comput. 18, 1870–1882 (2022). [DOI: 10.1021/acs.jctc.1c01116]

“Addressing surface effects at the particle-continuum interface in a molecular dynamics and finite elements coupled multiscale simulation technique”, Y. Jain, M. Ries, S. Pfaller, and F. Müller-Plathe, J. Chem. Theor. Comput. 18, 2375–2387 (2022). [DOI: 10.1021/acs.jctc.1c00940]

“How Ethanolic Disinfectants Disintegrate Coronavirus Model Membranes: A Dissipative-Particle-Dynamics Simulation Study”, T. Zhou, Z. Wu, S. Das, H. Eslami, and F. Müller-Plathe, J. Chem. Theor. Comput. 18, 2597–2615 (2022). [DOI: 10.1021/acs.jctc.1c01120]

“Effect of polymer on a contact line friction of a capillary bridge”, E. Lee and F. Müller-Plathe, Macromolecules 55, 2649–2658 (2022). [DOI: 10.1021/acs.macromol.1c02539]

“Roughness volumes: An improved RoughMob concept for predicting the increase of molecular mobility upon coarse-graining”, M.K. Meinel and F. Müller-Plathe, J. Phys. Chem. B 126, 3737−3747 (2022). [DOI: 10.1021/acs.jpcb.2c00944]

“Slip-Spring Hybrid Particle-Field Model for Coarse-Graining Branched Polymer Melts: Polystyrene Melts as an Example”, Z. Wu and F. Müller-Plathe, J. Chem. Theor. Comput. 18, 3814–3828 (2022). [DOI: 10.1021/acs.jctc.2c00107]

“Boron-Modified Perhydropolysilazane Towards Facile and Economical Synthesis of Amorphous SiBN Ceramic with Excellent Thermal Stability”, Y. Zhan, W. Li, T. Jiang, C. Fasel, E. Ricohermoso III, J. Bernauer, Z. Yu, Z. Wu, F. Müller-Plathe, L. Molina-Luna, R. Grottenmüller, and R. Riedel, J. Adv. Ceram. 11, 1104–1116 (2022). [DOI: 10.1007/s40145-022-0597-z]

“Conductance switching in liquid crystal-inspired self-assembled monolayer junctions”, J. M. Dlugosch, H. Seim, A. Bora, T. Kamiyama, I. Lieberman, F. May, F. Müller-Plathe, A. Nefedov, S. Prasad, S. Resch, K. Saller, C. Seim, M. Speckbacher, F. Voges, M. Tornow, and P. Kirsch, ACS Appl. Mater. Interfaces 14, 31044–31053 (2022). [DOI: 10.1021/acsami.2c05264]

“Mobility of polymer melts in a regular array of carbon nanotubes”, S.A.N. Alberti, J. Schneider, and F. Müller-Plathe, J. Chem. Theor. Comput. 18, 3285–3295 (2022). [DOI: 10.1021/acs.jctc.1c01281]

“Contact line friction and dynamic contact angles of a capillary bridge between superhydrophobic nanostructured surfaces”, E. Lee and F. Müller-Plathe, J. Chem. Phys. 157, 024701 (2022). [DOI: 10.1063/5.0098150]

“Gecko adhesion on flat and rough surfaces: Simulations with a multi-scale molecular model”, T. Materzok, D. De Boer, S. Gorb, and F. Müller-Plathe, Small 18, 2201674 (2022). [DOI: 10.1002/smll.202201674]

“Computing the Work of Solid-Liquid Adhesion in Systems with Damped Coulomb Interactions via Molecular Dynamics: Approaches and Insights”, D. Surblys, F. Müller-Plathe, and T. Ohara, J. Phys. Chem. A 126, 5506–5516 (2022). [DOI: 10.1021/acs.jpca.2c03934]

“Compatibilization Efficiency of Graft Copolymers in Incompatible Polymer Blends: Dissipative Particle Dynamics Simulations Combined with Machine Learning”, T. Zhou, D. Qiu, Z. Wu, S.A.N. Alberti, S. Bag, J. Schneider, J. Meyer, J. Gámez, M. Gieler, M. Reithmeier, A. Seidel, and F. Müller-Plathe, Macromolecules 55, 7893−7907 (2022). [DOI: 10.1021/acs.macromol.2c00821]

“Water Uptake by Gecko b-Keratin and the Influence of the Relative Humidity on its Mechanical and Volumetric Properties”, M. Khani, T. Materzok, H. Eslami, S. Gorb, and F. Müller-Plathe, J. R. Soc. Interface 19, 20220372 (2022). [DOI: 10.1098/rsif.2022.0372]

“How does gecko keratin stick to hydrophilic and hydrophobic surfaces in the presence and absence of water? An atomistic molecular-dynamics investigation”, T. Materzok, A. Canestraight, S. Gorb, and F. Müller-Plathe, ACS Nano 16, 19261–19270 (2022). [DOI: 10.1021/acsnano.2c08627]

“Toward a mobility preserving coarse-grained model: A data driven approach”, S. Bag, M.K. Meinel, and F. Müller-Plathe, J. Chem. Theor. Comput. 18, 7108–7120 (2022). [DOI: 10.1021/acs.jctc.2c00898]

“Stopping Droplet Rebound with Polymer Additives: A Molecular Viewpoint”, E. Lee, H. K. Chilukoti, and F. Müller-Plathe, in: K. Schulte, C. Tropea, and B. Weigand (Eds.), Droplet Dynamics under Extreme Ambient Conditions, Fluid Mechanics and its Application 124, (Springer, Heidelberg, 2022) pp 87–106. ISBN 978-3-031-09007-3 [DOI: 10.1007/978-3-031-09008-0_5]


“Compatibilization efficiency of additives in homopolymer blends: A dissipative-particle dynamics study”, T. Zhou, J. Schneider, Z. Wu, and Florian Müller-Plathe, Macromolecules 54, 9551–9564 (2021). [DOI: 10.1021/acs.macromol.1c01076]

“Uncertainty quantification guided parameter selection in a fully coupled molecular dynamics-finite element model of the mechanical behaviour of polymers”, Y. Mao, A. Gerisch, J. Lang, M. C. Böhm, and F. Müller-Plathe, J. Chem. Theor. Comput. 17, 3760−3771 (2021). [DOI: 10.1021/acs.jctc.0c01348]

“The Role of the Envelope Protein in the Stability of a Coronavirus Model Membrane against an Ethanolic Disinfectant”, S. Das, M. K. Meinel, Z. Wu, and F. Müller-Plathe, J. Chem. Phys. 154, 245101 (2021). [DOI: 10.1063/5.0055331]

“Effect of Defects on the Interfacial Thermal Conductance between n-Heneicosane in Solid and Liquid Phases and a Graphene Monolayer”, T. Zhou, H. K. Chilukoti, Z. Wu, F. Müller-Plathe, J. Phys. Chem. C 125, 14149−14162 (2021). [DOI: 10.1021/acs.jpcc.1c04676]

“Suppressing the rebound of impacting nanodroplets from solvophobic surfaces by polymer additives: Polymer adsorption and molecular mechanisms”, E. Lee, H. K. Chilukoti, and F. Müller-Plathe, Soft Matter 17, 6952 – 6963 (2021). [DOI: 10.1039/D1SM00558H]

“Simulation of elastomers by slip-spring dissipative particle dynamics”, J. Schneider, F. Fleck, H. A. Karimi-Varzaneh, and F. Müller-Plathe, Macromolecules 54, 5155–5166 (2021). [DOI: 10.1021/acs.macromol.1c00567]

“Sequence-Engineering Polyethylene-Polypropylene Copolymers with High Thermal Conductivity Using a Molecular-Dynamics-Based Genetic Algorithm”, T. Zhou, Z. Wu, H. K. Chilukoti, and F. Müller-Plathe, J. Chem. Theor. Comput. 17, 3772–3782 (2021). [DOI: 10.1021/acs.jctc.1c00134]

“Knotting Behaviour of Polymer Chains in the Melt State for Soft-core Models with and without Slip-springs”, Z. Wu, S. N. A. Alberti, J. Schneider, and F. Müller-Plathe, J. Phys.: Condens. Matter 33, 244001 (2021). [DOI: 10.1088/1361-648X/abef25]

“Mechanisms of Nucleation and Solid-Solid-Phase Transitions in Triblock Janus Assemblies”, Authors: Eslami, Hossein; Gharibi, Ali; Mueller-Plathe, Florian, Published:Mar 2021 in Journal of Chemical Theory and Computation, [DOI: 10.1021/ACS.JCTC.0C01080]

“Rebound Suppression of a Droplet Impacting on a Supersolvophobic Surface by a Small Amount of Polymer Additives” Authors: Lee, Eunsang; Chilukoti, Hari Krishna; Mueller-Plathe, Florian, Published:Feb 2021 in ACS Macro Letters [DOI: 10.1021/ACSMACROLETT.0C00808]

“Atomistic hybridparticle-fieldmolecular dynamics combined withslip-springs: Restoring entangled dynamics to simulations of polymer melts”, Authors: Wu, Zhenghao; Kalogirou, Andreas; De Nicola, Antonio; Milano, Guiseppe, Mueller-Plathe, Florian; Published:Jan 2021 in Journal of Computational Chemistry,[DOI: 10.1002/JCC.26428]

“Combination of Hybrid Particle-Field Molecular Dynamics and Slip-Springs for the Efficient Simulation of Coarse-Grained Polymer Models: Static and Dynamic Properties of Polystyrene Melts”, Authors: Wu, Zhenghao; Milano, Giuseppe; Mueller-Plathe, Florian, Published:Jan 2021 in Journal of Chemical Theory and Computation [DOI: 10.1021/ACS.JCTC.0C00954]