Aditya Kulkarni

Wissenschaftlicher Mitarbeiter (Scientific Staff)

M.Sc. Aditya Kulkarni

Department of Mechanical and Process Engineering
Laboratory of Engineering Thermodynamics
Technische Universität Kaiserslautern
Erwin-Schrödinger-Straße 44
Building 44/556
67663 Kaiserslautern

Tel.: +49(0)631 205-5587
Fax: +49(0)631 205-3835

E-Mail: aditya.kulkarni[at]

Project Description

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.

Student Projects

Consult our Student projects page for more information.


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Tutoring / Consultation Hours

Publications / Talks / Posters

  • Publications

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 (accepted)

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. (accepted) [doi]

  • Posters

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.

Education and Career

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


Last Change: July 10th 2020