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Models and simulations of highly energetic materials


   Department of Mathematical Sciences

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  Prof Lamberto Rondoni  No more applications being accepted  Funded PhD Project (Students Worldwide)

About the Project

Context of research activity

An interdisciplinary study involving chemical kinetics, thermodynamics, statistical mechanics, fluid dynamics and numerical analysis is proposed, in order to understand and predict the behavior of highly energetic materials [1], as they undergo chemical reactions [2], under extreme conditions of pressure and temperature. Such conditions are known to lead to non-linear, chaotic and anomalous phenomena [3,4,5], still to be fully understood. The first purpose of this project is thus the development of mathematical models of transport of energy and matter suitable for highly non-equilibrium phenomena, as well as the development of equations of state for the equilibrium of highly energetic materials [6,7]. This is meant to yield a deeper understanding of the phenomena of interest, thus allowing correct predictions on their behavior under different conditions, via suitable numerical simulations. The simulations will require the development of a modern code, meant to produce quantitative predictions. The code will simulate the kinetics of the reactions, identifying the specific parameters and substances capable of producing the desired thermo-physical properties, e.g. propagation speed, pressure waves, thermodynamics of the reaction products. This project is part of an European network involving universities, research centers and industrial partners, besides the Politecnico di Torino, including the Fraunhofer Instittute (Germany), the Universty of Coimbra (Portugal), Universidad Carlos III de Madrid (Spain), the University of Pardubice (Czech Republic). International experience will be acquired within and outside the network as research will unfold.

Objectives

Creation of theoretical and numerical tools suitable to rendering more accurate the simulations of the performance of highly energetic materials. This, in turn, is needed for the development of new materials, with higher performances.

1. Zel’dovich, Ya B and Raizer Yu P (1966) Physics of Shock Waves and High-Temperature Hydrodynamic Phenomena, Volumes I and II, Academic Press, London.

2. Arnaut, L (2021) Chemical Kinetics: From Molecular Structure to Chemical Reactivity, Elsevier, Amsterdam

3. Barenblatt, G (2003). Scaling, Cambridge Texts in Applied Mathematics, Cambridge University Press, Cambridge.

4. Rondoni, L (2021) Introduction to Nonequilibrium Statistical Physics and Its Foundations, In Xiang-Yang Liu, Singapore, Springer Nature, 1-82

5. Rondoni, L (1996) Patterns in a reaction - diffusion system, and statistical dynamics, Nonlinearity, 9, 819

6. Baudin G and Serradeill, R (2010) Review of Jones-Wilkins-Lee equation of state, EPJ Web of Conferences Vol.10, 00021 7. Keshavarz, M H and Klapötke, T M (2017) Energetic Compounds: Methods for Prediction of their Performance, De Gruyter, Berlin

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