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.

Consult our Student projects page for more information.

At the moment, I can not offer any Hiwi jobs. For further information, please contact our Hiwi Representative.

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]

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]

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]

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.

07/2009 - 05/2013

Bachelor of Engineering (Mechanical), University of Pune, India

10/2013 - 07/2015

Project Assistant, Homi Bhabha Centre for Science Education - Tata Institute of Fundamental Research, Mumbai, India

09/2015 - 09/2017

Master of Science in Mechanical Engineering, University of Massachusetts Amherst, USA

Masters Thesis: Non-Equispaced Fast Fourier Transforms in turbulence Simulation

Since 10/2017

Scientific Staff at Laboratory of Engineering Thermodynamics (LTD), Technische Universität Kaiserslautern