Giuseppe Colella
PhD Programme: Nanoscience, Materials and Chemical Engineering
Research group: Molecular Simulation
Supervisors: Josep Bonet Avalos & Allan D. Mackie Walker
Bio
Giuseppe holds a Bachelor's Degree in Aerospace Engineering and a Master's Degree in Aerogasdynamics, both obtained at Politecnico di Torino in 2018 and 2021 respectively. During his academic career, he developed a profound interest in fluid dynamics and numerical methods, and his final thesis centred on the numerical simulation of a supersonic inlet operating at off-design conditions. Between 2019 and 2021, he was also a member of Polito Sailing Team's Fluid Dynamics division, where he was involved in the design, development and performance analysis of competitive sailing boats. He is currently enrolled as a PhD student in the field of statistical thermodynamics and molecular simulation at Universitat Rovira i Virgili, Tarragona.
Project: Thermodynamics and Transport Properties of GenDPDE
The macroscopic behaviour and properties of complex physical systems, such as composite materials and biological matter, depend on the dynamics of phenomena occurring at the micro- and mesoscale. These systems are characterized by time and length scales that are large in comparison to molecular dimensions, thus often making the use of atomistic approaches for their analysis prohibitive from a computational perspective. Coarse-grain (CG) modeling has become a valid alternative for the simulation of cases where atomistic techniques are limiting or impractical. The Generalized Energy-Conserving Dissipative Particle Dynamics (GenDPDE) method [1,2] is a newly developed Lagrangian CG model that allows to describe mesoscopic systems in which both momentum and energy transport are relevant. GenDPDE introduces a thermodynamic framework in which each particle is characterized by a local density and a fluctuating internal temperature, thus allowing to define temperature- and density-dependent many-body forces that are relevant when capturing non-equilibrium phenomena in, e.g., chemically reacting systems and systems undergoing shock compression. Recently, GenDPDE has been extended to include chemical composition as an additional particle state variable [3,4]. This extension, named GenDPDE-M, permits the definition of diffusive fluxes responsible for the exchange of matter between particles. The coupling between energy and material transport has also been accounted for within this framework [5], making GenDPDE-M the most general Lagrangian method for the analysis of physicochemical scenarios in which momentum as well as simultaneous energy and mass exchange occur at the mesoscopic level.
Having dealt with material transport, GenDPDE-M is now ready to be further generalized to deal with chemical reactions and their coupling with mass transfer, with the aim of simulating reactive systems characterized by moving interfaces. Theoretical expressions for the determination of macroscopic transport coefficients from equilibrium simulations are also the subject of ongoing work. Finally, the use of more complex Equations of State for the particle thermodynamic description will permit the application of the method to a larger variety of relevant chemical and materials engineering processes.
[1] J. Bonet Avalos, M. Lísal, J. P. Larentzos, A. D. Mackie, and J. K. Brennan, "Generalised Dissipative Particle Dynamics with Energy Conservation: Density- and Temperature- Dependent Potentials", Phys. Chem. Chem. Phys., 21:24891-24911, 2019
[2] J. Bonet Avalos, M. Lísal, J. P. Larentzos, A. D. Mackie, and J. K. Brennan, "Generalised dissipative particle dynamics with energy conservation revisited: Insight from the thermodynamics of the mesoparticle leading to an alternative heat flow model", Phys. Rev. E, 103:062128, 6, 2021.
[3] J. Bonet Avalos, M. Lísal, J. P. Larentzos, A. D. Mackie, and J. K. Brennan, "Generalized energy-conserving dissipative particle dynamics with mass transfer. Part 1: Theoretical foundation and algorithm", J. Chem. Theory Comput., 18(12):7639-7652, 2022.
[4] M. Lísal, J. Bonet Avalos, J. P. Larentzos, A. D. Mackie, and J. K. Brennan, "Generalized energy-conserving dissipative particle dynamics with mass transfer. Part 2: Applications and demonstrations", J. Chem. Theory Comput., 18(12):7653-7670, 2022.
[5] G. Colella, A. D. Mackie, J. P. Larentzos, J. K. Brennan, M. Lísal, J. Bonet Avalos, "Generalized energy-conserving dissipative particle dynamics with mass transfer: Coupling between energy and mass exchange", J. Non-Equilib. Thermodyn., submitted, 2023.
Conferences
- G. Colella, A. D. Mackie, J. P. Larentzos, J. K. Brennan, M. Lísal, and J. Bonet Avalos, Generalised Energy-Conserving Dissipative Particle Dynamics with Mass Transfer: Coupling between Energy and Mass Exchange [Conference Presentation]. 15th International Meeting on Thermodiffusion (IMT), May 29th-June 1st, 2023, Tarragona, Spain.
Awards & Prizes
- 3rd prize in the “1st year students” category, of the 17th Doctoral Day of the Doctoral Programme in Nanoscience, Materials and Chemical Engineering.
- 2nd prize in the “Sophomore” category, of the 18th Doctoral Day of the Doctoral Programme in Nanoscience, Materials and Chemical Engineering.
Outreach activities
- European Researchers' Night 2023: "¿Por qué vuelan los aviones?".
