Atomistic and coarse-grained simulations, molecular dynamics

  • Interests: Mechanical Engineering
  • Supervisors: Fernando Bresme, John Seddon, Rongjun Chen
  • Host institution: Imperial College London
Anna Sofia Tascini

Short Bio

I come from a cross-curricular background: I hold a Bachelor degree in Mechanical Engineering at Università degli Studi di Perugia and a Master degree in Energy and Nuclear Engineering at Politecnico di Torino. I carried out my research thesis project at Imperial College in London (in collaboration with The Bresme Computational Chemical Physics group and the Multi-Scale Modelling Laboratory (SMaLL) at Politecnico of Turin). It is my aim to achieve a deeper understanding of the governing mechanisms of heat transfer in nanoparticle systems to aid in future design of particles with particular thermal properties. I have used non equilibrium molecular dynamic simulations (NEMD) to inquire the dynamic of the interface (get a quantitative measure of the thermal boundary resistance (Kapitza resistance) and investigate the factors which influence it, some such factors include curvature, degree of hydrophillicity of the surface and thermodynamic conditions). I have finalized my knowledge in programming languages, such as C++, Fortran90 and Matlab, to develop atoms configurations models and to elaborate and show the simulation results. I also hold previous experience with numerical methods and have taken advantage of this skill to analyze the potential for continuum models of thermal transport to reproduce the results of MD simulation.

My research interests are actually focused on using molecular dynamic simulations and continuum models to study nano-sized objects, in order to not only validate experiments, but also shed light on the microscopic mechanisms responsible for the results.


2014-present Marie Skłodowska-Curie Actions Early Stage Researcher.
 2011-2014 MSc in Energy and Nuclear Engineering. Polytechnic of Turin, IT
 2008-2011 BSc in Mechanical Engineering. University of Perugia , IT

Methods and techniques

SNAL Project