List of Posters – International Workshop on Molecular Modeling and Simulation

List of posters

A detailed overview of all events can be found in the congress planner.

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Code	Title
P 1.01	A Molecular Model for Poly(oxymethylene) Dimethyl Ethers (OME) Poster Force Fields A. Kulkarni Presenter Technische Universität Kaiserslautern, Lehrstuhl für ThermodynamikE. Garcia Technische Universität Kaiserslautern, Lehrstuhl für ThermodynamikA. Damone Technische Universität Kaiserslautern, Lehrstuhl für ThermodynamikM. Schappals Technische Universität Kaiserslautern, Lehrstuhl für ThermodynamikS. Stephan Technische Universität Kaiserslautern, Lehrstuhl für ThermodynamikM. Kohns Technische Universität Kaiserslautern, Lehrstuhl für ThermodynamikH. Hasse Technische Universität Kaiserslautern, Lehrstuhl für Thermodynamik
P 1.02	Transferable anisotropic Mie-potential force field for amines Poster Force Fields M. Fleck Presenter
P 1.03	A Database for Molecular Models for the Simulation of Thermodynamic Properties of Fluids Poster Force Fields S. Stephan Presenter TU KaiserslauternM. Horsch Daresbury LaboratoryJ. Vrabec TU BerlinH. Hasse TU Kaiserslautern
P 1.04	Automatic PES mapping from Reaxff simulations with ChemTraYzer Poster MD/MC Simulation Methods and Tools C. Huang Presenter RWTH Aachen universityF. Schmalz RWTH Aachen universityW. Kopp RWTH Aachen universityL. Krep RWTH Aachen universityL. Kröger RWTH Aachen universityM. Döntgen RWTH Aachen universityK. Leonhard RWTH Aachen university
P 1.05	Robust Transition State searches based on reactive Molecular Dynamics trajectories Poster MD/MC Simulation Methods and Tools L. Krep Presenter RWTH Aachen UniversityF. Schmalz RWTH Aachen UniversityK. Leonhard RWTH Aachen University
P 1.06	An atomistic view on liquid phase adsorption Poster Multiscale Modeling and Simulation H. Kraus Presenter Universität Stuttgart, Institut für Technische Thermodynamik und Thermische VerfahrenstechnikN. Hansen Universität Stuttgart, Institut für Technische Thermodynamik und Thermische Verfahrenstechnik
P 1.07	Novel insights into the behavior of alcohol dehydrogenases in deep eutectic solvents: a molecular dynamics study Poster Reactive Systems J. Bittner Presenter Hamburg University of TechnologyL. Huang Aarhus UniversityP. Domínguez de María Sustainable Momentum S.L.S. Kara Aarhus UniversityS. Jakobtorweihen Hamburg University of Technology
P 1.08	Predictive models for the phase behaviour and solution properties of weak electrolytes: nitric, sulfuric and carbonic acids Poster Reactive Systems M. Kohns Presenter Technische Universität KaiserslauternS. Kournopoulos Imperial College LondonS. Di Lecce Imperial College LondonG. Lazarou Imperial College LondonE. Forte Imperial College LondonF. Perdomo Hurtado Imperial College LondonG. Jackson Imperial College LondonC. Adjiman Imperial College LondonA. Galindo Imperial College London
P 1.09	How does the size of the simulation volume impact adsorption simulations near fluid-mixture dew points? Poster Processes at Surfaces M. Sekulla Presenter TU ChemnitzM. Richter TU Chemnitz
P 1.10	Wetting and Adsorption of Binary Mixtures on a Planar Wall Poster Processes at Surfaces J. Staubach Presenter TU KaiserslauternM. Heier TU KaiserslauternS. Stephan TU KaiserslauternK. Langenbach TU KaiserslauternH. Hasse TU Kaiserslautern
P 1.11	Interfacial properties of polar mixtures: a study by molecular dynamics simulation and density gradient theory Poster Processes at Surfaces J. Staubach Presenter TU KaiserslauternS. Stephan TU KaiserslauternH. Hasse TU Kaiserslautern
P 1.12	Fundamental Investigation of Electrochemical Synthesis of 2-Methylfuran from Furfural by Molecular Dynamics Simulation Poster Processes at Surfaces S. Rabet Presenter Technische Universität BraunschweigA. Mecklenfeld Technische Universität BraunschweigG. Raabe Technische Universität Braunschweig
P 1.13	The Lennard-Jones potential revisited: reliability and reproducibility or molecular simulation data Poster Physico‐Chemical Properties S. Stephan Presenter TU KaiserslauternJ. Staubach TU KaiserslauternU. Deiters University of CologneJ. Vrabec TU BerlinH. Hasse TU Kaiserslautern
P 1.14	A comparison of classical force fields for the prediction of transport properties of lubricants Poster Force Fields S. Schmitt Presenter TU KaiserslauternS. Stephan TU KaiserslauternH. Hasse TU Kaiserslautern
P 1.15	Modeling phosphorylation by human Thymidine Kinase 1. A crucial step in the rational design of thymidine-analogue radiosensitizers. Part I: MD. Poster Force Fields S. Romanowska Presenter University of Gdansk