Molecular Simulations is an important tool to obtain thermophysical properties of substances, when experiments are unfeasible. My work involves use of molecular simulations to obtain Vapour-Liquid Equilibrium (VLE) properties of various substances.

Accurate prediction of thermodynamic properties by molecular simulations requires an accurate molecular model. Parameters of molecular models are developed by fitting simulation results to experimental data of different types, at different temperatures. This results in a multi-criteria optimisation problem, as multiple parameters can be adjusted to reproduce different types of experimental data. My current project involves finding the Pareto front of molecular models of water, considering the VLE properties as target. Gaussian process regression (Kriging) is used to interpolate the simulation results. This reduces the number of simulations, which are costly. The Pareto front is then calculated.

Vorlesungsbetreuung

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Sprechzeiten

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Veröffentlichungen

• A. Kulkarni, E. J. Garcia, A. Damone, M. Schappals, S. Stephan, M. Kohns, H. Hasse: A Force Field for Poly(oxymethylene) Dimethyl Ethers (OMEn), J. Chem. Theory. Comput. 16 (2020) 2517-2528 [doi]

   

• A. Kulkarni, M. Bortz, K.-H. Küfer, M. Kohns, H. Hasse: Multi-criteria optimisation of molecular models of water using a reduced units approach, J. Chem. Theory Comput. 16 (2020) 5127-5138. [doi]
  
  
• A. Kulkarni, R. Fingerhut, M. Kohns, H. Hasse, J. Vrabec: Correction to "Molecular Modeling and Simulation of Vapor-Liquid Equilibria of Ethylene Oxide, Ethylene Glycol, and Water as well as their Binary Mixtures", Ind. Eng. Chem. Res. 59 (2020) 20232-20234. [doi]
  
  
• E. Forte, A. Kulkarni, J. Burger, M. Bortz, K.-H. Küfer, H. Hasse: Multi-criteria Optimization for Parametrizing Excess Gibbs Energy Models, Fluid Ph. Equilibria 522 (2020) 112676. [doi]

Vorträge

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Poster

• A. M. Kulkarni, Edder. J. Garcia, S. Stephan, A. Damone, M. Kohns, H. Hasse: A transferable force field for Poly(oxymethylene) Dimethyl Ethers, Thermodynamik-Kolloquium, 26.-28. September 2018, Kassel, Germany.

• A. M. Kulkarni, M. Kohns, M. Bortz, H. Hasse: Pareto optimisation of molecular models of water using a Reduced Units Approach, Thermodynamik-Kolloquium, 30.09-02.10.2019, Duisburg, Germany.

• A. M. Kulkarni, M. Bortz, K.-H. Küfer, M. Kohns, H. Hasse: Multi-criteria optimisation and dimensionless quantities: Applications in thermodynamics, 4th Indo-German workshop on advances in materials, reaction & separation processes, 23.02-26.02.2020, Berlin, Germany.