Molecular Dynamics Simulations

• Developing of a transferable force field for poly(oxymethylene) dimethyl ethers (OMEs). Quantum-Chemical calculation using Density Functional Theory (DFT) combined with Conductor like Screening Model (COSMO) as solvation model to determine the geometry (i.e. bonds and angles), the partial charges (Restricted ElectroStatic Potential - RESP) and the dihedral torsion potential. Estimation of transport properties of the OMEs such as shear viscosity, thermal conductivity and self-diffusion coefficient.
• Application of Molecular Dynamics to the Overhauser Dynamic Nuclear Polarization [DNP]. Investigation of polarization transfer and coupling mechanisms through the molecular interactions and the local concentration. Rigorous study of the residence time applied to radical molecules interacting with solvents.
• Non-Equilibrium Molecular Dynamics (NEMD) of binary mixture of Lennard-Jones fluid in order to estimate the Maxwell-Stefan Diffusion Coefficient and the Fickian Diffusion Coefficient and understanding their relation through the thermodynamic factor. Study of the Maxwell-Stefan Diffusion Coefficient estimated in Equilibrium Molecular Simulation with Green-Kubo formalism, and comparison with NEMD.
• Study of salt effect on the critical solution temperature of the poly(n-isopropylacrylamide) (PNIPAM) using the Umbrella Sampling to calculate the Potential of Mean Force (PMF) and its analysis with Weighted Histogram Analysis Method (WHAM).
• Investigation on the effect of Hydrogen bonding on the solvation shell for a chemical reaction that involves an alcoholic oxidation to aldehyde using trimethyl-N-Oxyde as oxidising agent. The study of the Radial Distribution Function (RDF) and Hydrogen bonding statistic allow to understand the influence on the reaction rate

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