Angelo Damone

Wissenschaftlicher Mitarbeiter (Scientific Staff)

Dr. Angelo DAMONE

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: angelo.damone[at]

Projects Description

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

Student Projects

Currently I cannot offer any student project

Publications / Conferences / Posters

  • Publications

Currently there are no publication records

  • Conferences

Currently there are no attended conferences

  • Poster

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.

Education and Career

09/2003 - 07/2008

Chemical Technical High School - Istituto Tecnico Industriale Statale - Luigi Dell'Erba - Castellana Grotte (Italy)

09/2008 - 12/2011

Bachelor in Chemistry - University of Bari (Italy)

12/2011 - 12/2013

Master in Chemical Sciences - University of Bari (Italy)

01/2014 - 12/2017

Ph.D. in Mechanical and Industrial Engineering - University of Brescia (Italy)

From 01/2018

Postdoctoral Fellow in Thermodynamic [Lehrstuhl für Thermodynamik], Technische Universität Kaiserslautern


Last Change: October 17th 2018