An Introduction to Multiscale Modeling with Applications

This book collects the slides prepared for the course of Advanced Engineering Thermodynamics (Master of Science in Mechanical Engineering) and those for the course of Multiscale Modelling and Simulation of Molecular and Mesoscopic Dynamics (PhD Program in Energetics), taught in English at Turin Polytechnic. Here, we provide a broad overview on the different topics taught in our classes. Even though not all topics are presented in the same class, students should be able to more easily reconstruct the connections among different phenomena (and scales), build their own mind map and, eventually, find their own way of deepening the subjects they are more interested in. Several engineering applications have been included. This helps in stressing that very different phenomena are described by transport theory and obey the same underlying fundamental laws of engineering thermodynamics. Detailed tutorials are reported, based on open-source codes for the laboratories (Gromacs, Palabos, OpenFoam and Cantera

The global relaxation redistribution method for reduction of combustion kinetics

An algorithm based on the Relaxation Redistribution Method (RRM) is proposed for constructing the Slow Invariant Manifold (SIM) of a chosen dimension to cover a large fraction of the admissible composition space that includes the equilibrium and the initial state. The manifold boundaries are determined with the help of the Rate Controlled Constrained Equilibrium (RCCE) method, which also provides the initial guess for the SIM. The latter is iteratively refined until convergence and the converged manifold is tabulated. A criterion based on the departure from invariance is proposed to find the region over which the reduced description is valid. The global realization of the RRM algorithm is applied to constant pressure auto-ignition and adiabatic premixed laminar flames of hydrogen-air mixture

Reconstruction and modeling of 3D percolation networks of carbon fillers in a polymer matrix

In the present work, we illustrate a methodology for the reconstruction and modeling of three dimensional micro-structures of highly anisotropic composite materials. Specifically, we focus on disk-shaped nano-fillers dispersed in a polymer matrix and detailed numerical investigations, based on the lattice Boltzmann method (LBM), are carried out on the global thermal conductivity

An Introduction to Multiscale Modeling with Applications

This book collects the slides prepared for the course of Advanced Engineering Thermodynamics (Master of Science in Mechanical Engineering) and those for the course of Multiscale Modelling and Simulation of Molecular and Mesoscopic Dynamics (PhD Program in Energetics), taught in English at Turin Polytechnic. Here, we provide a broad overview on the different topics taught in our classes. Even though not all topics are presented in the same class, students should be able to more easily reconstruct the connections among different phenomena (and scales), build their own mind map and, eventually, find their own way of deepening the subjects they are more interested in. Several engineering applications have been included. This helps in stressing that very different phenomena are described by transport theory and obey the same underlying fundamental laws of engineering thermodynamics. Detailed tutorials are reported, based on open-source codes for the laboratories (Gromacs, Palabos, OpenFoam and Cantera)

Advancing thermochemical storage: synthesis and characterization of cement-based composite materials

Thermal Energy Storage (TES) is crucial for sustainability of the energy sector, yet the development of cost-effective, robust materials remains a significant challenge. This study aims at exploring the synthesis and thermal characterization of cement-based composites for seasonal thermochemical energy storage, with the goal to harness the high energy density of hygroscopic salts while mitigating their limitations. We investigate composites with several cement matrices to improve salt-cement compatibility. Furthermore, we investigate the possible incorporation of porous low-cost compounds to enhance porosity and improve economic aspects. As far as the characterization aspects are concerned, we show experimental adsorption isotherms at different temperatures to estimate key material properties like isosteric heat and water uptake, along with the relevant figures of merit such as energy density. Our research leverages on adjustable porosity and affordability of cement as a host matrix for the 'active phase'. We studied two synthesis approaches: traditional dry impregnation and an in-situ technique suitable for cements. The in-situ method, being straightforward and reproducible, permits greater control over salt content. Preliminary cost analysis positions these composites competitively in the market. Although we are still at sub-optimal stage, potential cost reduction of some less popular cement matrices suggests an opportunity for improvement

CFD MODELING OF SOLAR COLLECTOR WITH NANO-FLUID DIRECT ABSORPTION FOR CIVIL APPLICATION

Direct solar absorption has been considered often in the past as a possible configuration of solar thermal collectors for residential and small commercial applications. Of course, a direct absorption could improve the performance of solar collectors by skipping one step of the heat transfer mechanism of standard devices and by modifying the temperature distribution inside the collector. In fact, classical solar thermal collectors have a metal sheet as absorber, designed such that water has the minimum temperature in each transversal section, in order to collect as much as possible the solar thermal energy. On the other hand, in a direct configuration, the hottest part of the system is the operating fluid and this allows to have a more efficient conversion. Nanofluids, i.e. fluids with a suspension of nano-particles, as carbon nano-horns, could be a good and innovative family of absorbing fluids, for their higher absorption coefficient with respect to the base fluid and stability under moderate temperature gradients. Moreover, carbon nanohorns offer the significant advantage to be non-toxic unlike other carbon nanoparticles (e.g. carbon nanotubes). In this work, an original 3D model of the absorption phenomena in nano-fluids flowing in a cylindrical tube is coupled with a CFD analysis of the flow and temperature field. Recent measurements of the optical properties of nano-fluids with different concentrations have been used for the radiation heat transfer modeling and included in the fluid dynamic modeling as well. Heat losses due to conduction, convection and radiation at the boundaries are included in the model. The results are compared with the typical performance of flat solar collectors present on the marke

A manifold learning approach to model reduction in combustion

We use a relatively recent nonlinear manifold learning technique (diffusion maps) to parameterize low dimensional attracting manifolds arising in the description of detailed chemical kinetics mechanisms. With no a priori knowledge about the shape and dimension of the manifold, such an approach provides a way of solving a reduced (and less stiff) set of equations in terms of automatically detected slow variables. Advantages as well as disadvantages of the approach are discussed

Relaxation Redistribution Method for model reduction

The Relaxation Redistribution Method (RRM) is based on the notion of slow invariant manifold (SIM) and is applied for constructing a simplified model of detailed multiscale combustion phenomena. The RRM procedure can be regarded as an efficient and stable scheme for solving the film equation of dynamics, where a discrete set of points is gradually relaxed towards the slow invariant manifold (SIM). Here, the global realization of the RRM algorithm is briefly reviewed and used for auto-ignition and adiabatic premixed laminar flame of a homogeneous hydrogen-air ideal gas mixture

Multi-Scale Modelling of Aggregation of TiO2 Nanoparticle Suspensions in Water

Titanium dioxide nanoparticles have risen concerns about their possible toxicity and the European Food Safety Authority recently banned the use of TiO2 nano-additive in food products. Following the intent of relating nanomaterials atomic structure with their toxicity without having to conduct large-scale experiments on living organisms, we investigate the aggregation of titanium dioxide nanoparticles using a multi-scale technique: starting from ab initio Density Functional Theory to get an accurate determination of the energetics and electronic structure, we switch to classical Molecular Dynamics simulations to calculate the Potential of Mean Force for the connection of two identical nanoparticles in water; the fitting of the latter by a set of mathematical equations is the key for the upscale. Lastly, we perform Brownian Dynamics simulations where each nanoparticle is a spherical bead. This coarsening strategy allows studying the aggregation of a few thousand nanoparticles. Applying this novel procedure, we find three new molecular descriptors, namely, the aggregation free energy and two numerical parameters used to correct the observed deviation from the aggregation kinetics described by the Smoluchowski theory. Ultimately, molecular descriptors can be fed into QSAR models to predict the toxicity of a material knowing its physicochemical properties, enabling safe design strategies