C3-Konferenzzeitplan – International Workshop on Molecular Modeling and Simulation

International Workshop on Molecular Modeling and Simulation

Thursday – 03-02-2023

12:00

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Plenary Talk

Room: Franz-Patat-Hörsaal

Topic:

Form of presentation: Lecture

Duration: 40 Minutes

12:00

How does the gecko run on almost any surface? Lessons from multi-scale molecular simulation

Prof. Dr. Florian Müller-Plathe | Technische Universität Darmstadt | Germany

12:40

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Fundamentals

Room: Franz-Patat-Hörsaal

Topic:

Form of presentation: Lecture

Duration: 60 Minutes

12:40

On the history, ontology, and computation of the Lennard-Jones fluid

Dr. Johannes Lenhard | TU Kaiserslautern | Germany

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13:00

Thermophysical properties of oxygen gas from first principles

Dr. Robert Hellmann | Helmut-Schmidt-Universität / Universität der Bundeswehr Hamburg | Germany

13:20

Assessing thermodynamic properties in all ensembles

Isabel Nitzke | TU Berlin | Germany

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13:40

iCal

Coffee break

Room : Franz-Patat-Hörsaal

Duration : 40 Minutes

14:20

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Non-equilibrium MD/Phase Transitions

Room: Franz-Patat-Hörsaal

Topic:

Form of presentation: Lecture

Duration: 80 Minutes

14:20

ls 1 mardyn and AutoPas – Advancements of the massively parallel, auto-tuned simulation framework for large-scale molecular systems

Felix Hoppe | Helmut-Schmidt-Universität / Universität der Bundeswehr Hamburg | Germany

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14:40

Interface resistivities of vapor-liquid interfaces

Simon Homes | TU Berlin | Germany

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15:00

Characteristics of Droplet Explosions Studied with Non-Equilibrium Molecular Dynamics Simulations

Dominik Schaefer | TU Kaiserslautern | Germany

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15:20

Beyond Periodic Boundary Conditions: Force Field Simulations of the “Breathing” Phase Transformation of MOF Nanocrystallites

Prof. Dr. Rochus Schmid | Ruhr-Universität Bochum | Germany

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15:40

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Coffee break

Room : Franz-Patat-Hörsaal

Duration : 30 Minutes

16:10

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Polymers

Room: Franz-Patat-Hörsaal

Topic:

Form of presentation: Lecture

Duration: 40 Minutes

16:10

Simulating the Influence of Polymer-Aroma Interactions on Perceived Aroma in Red Wine

Dr. Tobias Koch | Technical University of Munich | Germany

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16:30

Microstructure in Highly Stretched Polyethylene Systems

Dirk Grommes | Bonn-Rhein-Sieg University of Applied Sciences | Germany

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16:50

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Poster Presentations

Room: Franz-Patat-Hörsaal

Topic:

Form of presentation: Lecture

Duration: 65 Minutes

16:50

P 01: Quantum Chemistry on Quantum Computers – Application Oriented Simulations of Metal Organic Frameworks on Current NISQ Devices

Clemens Possel | Fraunhofer Institute for Chemical Technology ICT | Germany

16:53

P 02: Gaussian process based force field calibration for HFO-1132a

Prof. Dr. Gabriele Raabe | Technische Universität Braunschweig | Germany

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16:56

P 03: Extending the MolMod database to transferable force fields

Juniorprofessor Simon Stephan | TU Kaiserslautern | Germany

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16:59

P 04: Reproducibility of molecular simulation data for transport properties of fluids

Florian Fleckenstein | Technische Universität Kaiserslautern | Germany

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17:02

P 05: Study of Phase Equilibria with Molecular Dynamic Simulations using the Isothermal-Isochoric Integration Method

Thorsten Markert | Universität Stuttgart | Germany

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17:05

P 06: Mass transfer through vapor-liquid interfaces of binary mixtures studied by non-stationary molecular dynamics simulations

Vilde Braten | TU Kaiserslautern | Germany

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17:08

P 07: ms2: A molecular dynamics and Monte Carlo simulation engine

Juniorprofessor Simon Stephan | TU Kaiserslautern | Germany

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17:11

P 08: FAIR research data and epistemic metadata for molecular methods

Dr.-Ing. habil. Martin Thomas Horsch | Norges miljø- og biovitenskapelige universitet | Norway

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17:14

P 09: Solvation Free Energy Studies of Refrigerant-Lubricant Mixtures

Jan Bode | TU Braunschweig | Germany

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17:17

P 10: Solubility and transport properties of light gases in glyceline-water mixtures investigated by molecular dynamics simulations

Dr. Marcelle Spera | University of Stuttgart | Germany

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17:20

P 11: On the dielectric behavior of dipolar model fluids

Jun. Prof. Dr.-Ing. Maximilian Kohns | TU Kaiserslautern | Germany

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17:23

P 12: Phase Equilibria in Stimuli-Responsive Gels: A PC-SAFT and Molecular Dynamics Study of Smart PNiPAAm Gels

Kathrin Marina Eckert | Hamburg University of Technology | Germany

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17:26

P 13: Static and dynamic fluid properties in mesoporous confinement

Prof. Dr. Niels Hansen | Universität Stuttgart | Germany

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17:29

P 14: The relation of fluid interfacial properties and the phase diagram

Jens Staubach | TU Kaiserslautern | Germany

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17:32

P 15: Thermo-Hydrodynamic Density Functional Theory - Non-isothermal Vapor-Liquid Interfaces

Rolf Stierle | Universität Stuttgart | Germany

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17:35

P 16: Entropy Scaling for Inhomogeneous Systems

Benjamin Bursik | University of Stuttgart | Germany

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17:38

P 17: Properties of vapor-liquid-liquid interfaces: Predictions by molecular simulation and density gradient theory

Florian Fleckenstein | Technische Universität Kaiserslautern | Germany

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17:41

P 18: Free energy calculations for the predictions of protein adsorption isotherms

Marius Fiedler | Technische Universität Hamburg | Germany

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17:44

P 19: A molecular dynamics simulation study of the Kapitza heat transfer resistance

Sebastian Schmitt | TU Kaiserslautern | Germany

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17:50

P 21: Prediction of solvation free energies for organometallic compounds via molecular dynamic simulations

Miriam Sprick | Technische Universität Braunschweig | Germany

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17:55

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Poster party bis 18:50 h

Room : Franz-Patat-Hörsaal

Duration : 35 Minutes

18:30

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Sitzung der DECHEMA-Fachgruppe Molecular Modeling

Room : Franz-Patat-Hörsaal

Duration : 60 Minutes

19:30

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Get Together "Geselliger Abend" im Restaurant Dauth-Schneider

Room : Franz-Patat-Hörsaal

Duration : 150 Minutes