Ponga, Mauricio

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Research Interests

• Mechanics of Materials
• Computational Modelling
• Theory Development
• Molecular Dynamics Simulations

Research Projects

• Development of thermalized Quasi-Continuum models (eXtended QC): This involves the development of highly efficient computer codes based on the QC method that bridges the atomic to the continuum. In particular, I am interested in problems involving non-equilibrium thermodynamics, and the effect of mechanical and chemical loads.
• Coupling electron and phonons in molecular dynamics simulations: This project involves the development of a new model for coupling electronic heat conduction to MD simulations. Coupling of electrons and phonons is important in applications when electrons carry most of the energy, such as in metals, metals-semiconductor interface, laser heat transport, and irradiation problems. Our group has developed a local two-temperature molecular dynamics (l2T-MD) model and has implemented it as an add-on to LAMMPs. details can be found here.
• Development of a diffusive molecular dynamics method for diffusive problems in solids: My group has also developed an extended MD technique (xMD) able to simulate slow diffusive processes such as diffusion of species and vacancies. The technique has been used to study several examples of technological relevance. More details can be found here. Another technique that our group has developed is Accelerated Mesodynamics (aMD). The technique is used for accelerated sampling and dynamics, of crystalline, non-crystalline materials and molecules. Below there is an example of the free-energy of the alanine dipeptide using the dihedrals angles shown.
• Large scale ab-initio simulations in extreme-scale supercomputers: I have also developed a sub-linear scaling density functional theory method to simulate metals and insulators.
• Stress in polymer brushes: This project, in collaboration with Prof. Phani at UBC, we developed a semi-analytical model for computing stresses in polymer brushes and performed molecular dynamics simulations of brushes.
• Mechanics of 2D materials: In this project, we have a universal framework for predicting twinning in two-dimensional materials, i.e., graphene and molybdenum disulfide (MoS2).
• Spall failure in metals: Using some of the multiscale modelling techniques that I developed, we investigated the spall failure of materials. We have investigated a number of materials, including Mg, Ti, Cu, and Al.
• Effect of surface dislocations in the superconducting properties of Niobium (Nb): This project, in collaboration with TRIUMF, we are studying the effect of dislocation in the superconducting properties of Nb, which is used in radio-frequency cavities in particle accelerators.
• Thermal modelling of a Zinc-Air flow battery: In collaboration with NSERC and MGX-R, we are developing a model to predict the thermal behaviour of the new generation of Zinc-Air flow batteries.
• Development of materials with heterogeneous microstructures: This project is currently under development and supported with the DND, we are trying to manufacture lightweight metallic alloys with extraordinary ballistic resistance using gradient nano-grained structures.
• Modeling and simulation of a Coanda-effect screen and penstock cleaning device for run of river facilities: In collaboration with S2SES, we are developing models to better design the Coanda-effect screens used in hydro-electric facilities. Additionally, we are simulating the interaction of penstock pipes with algae and the effect of it in friction.
• Mechanics of tissue paper: In collaboration with FP Innovations, we are developing mechanistic models to understand the properties of tissue products and the absorption of liquid in them.