Atomistic and coarse-grained simulations, molecular dynamics
- Interests: Mechanical Engineering
- Supervisors: Fernando Bresme, John Seddon, Rongjun Chen
- Host institution: Imperial College London
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
- ESR6-L: Atomistic and coarse-grained simulations of the interactions of nano-objects and biosurfactants with lipid bilayers
Objectives This project is focused on the study of the interactions of nano-objects and biosurfactants with lipid bilayers using continuum theory and atomistic and coarse-grained molecular dynamics simulations. Equilibrium state of stratum corneum (SC) lipid bilayers in contact with keratin corneocytes; Interaction of nanoparticles and proteins with SC lipid bilayers; Understanding the role of strongly-asymmetric ceramides in the structure ...Read more
- Understanding the interactions between sebum triglycerides and water: a molecular dynamics simulation study
Phys. Chem. Chem. Phys., (2017) Anna Sofia Tascini, Massimo Noro, Rongjun Chen, John Seddon and Fernando Bresme In recent years, the sebum oil ...
- Thermal transport across nanoparticle-fluid interfaces: the interplay of interfacial curvature and nanoparticle-fluid interactions
Phys. Chem. Chem. Phys. (2016) Anna Sofia Tascini, Jeff Armstrong, Eliodoro Chiavazzo, Matteo Fasano, Pietro Asinari and ...