Every investigation technique has its specific advantages: this is the reason why, in modern research, it is common to combine many investigation techniques – especially the non-destructive ones - to achieve deeper structural information about a sample. X-ray diffraction (XRD) and fluorescence (XRF) techniques are useful non-destructive analytical techniques, with applications not only in industrial field and mining but also in environmental control and cultural heritage monitoring and conservation. In the present research, the advantages of a combined approach with XRF and XRD techniques are considered, due to their complementarity, and a new method of combining data is presented, executing the simultaneous computation of the refinement both for XRF and XRD. In this case, instead of the common approach with an iterative refinement, passing from XRF to XRD and vice versa, both XRF and XRD data are processed simultaneously with a combined Rietveld refinement. This innovative approach has been implemented in the program MAUD, combining original XRD algorithm with the XRF module implementation from the GimPy and JGIXA programs, creating comprehensive radiation–matter interaction model, which takes care of both elastic scattering and photoelectric absorption/fluorescence. Moreover, through a plugin-based application container, Eagle-X, specifically developed for this research project, some easy external wizards have been developed using JAVA language for preliminary XRF analysis and model set-up, which will be in the next future integrated into the MAUD current interface. This new approach has been applied to two case studies. The first study was in the cultural heritage field with the analysis of ancient Venetian coins, called sesini, which were never investigated before. These coins were widely used in the Venetian Republic over a time span ranging from the second half of the 16th until the early years of the 17th century. The rationale of the study was to establish a multilayer model that once validated could be used for fully non-destructive characterization of similar items. The approach, applied to 20 samples from different time periods, has given interesting results. First, the actual composition of the copper-based alloy used for these specific types of Venetian coin has been measured for the first time, using a three-layer model, with also direct measurements on the coin cross-section for validating the data obtained. Second, the detailed characterization of the coins provided essential background knowledge for fully non-destructive characterization of the same kind of coins. Third, the data obtained were very interesting from a historical point of view, because the silver depletion, which this research has investigated over the coin series, reflects a political and economic situation in strong evolution for the Venetian Republic in the second half of 16th century. Political and economic competitors and a continuous effort in military confrontations obliged Venice to revise its coin system and values not only for sesini but also for the other silver-based coins, with larger value, in a process called debasement. The second application of the combined approach regarded an industrial application concerning a sintered titanium alloy, Ti6AlV4, that has the widest use (about 45% of the total production), because of good machinability and excellent mechanical properties. This is an alloy which contains the two allotropic forms of Ti, the Ti-alpha, which has compact hexagonal cell, stable at room temperature, and Ti-beta phase, which has a body-centred cubic lattice, stable over 882°C. The presence of the two phases is related to the presence of atomic elements which are alpha- and beta-stabilizers. In this case study six samples, produced with Selective Laser Melting (SLM) technology, with different production parameters, has been considered, and a model based on a surface layer of compact oxide and a bulk with the alloy only has been adopted. The model has evidenced the presence of the TiO2 oxide on the surface, as attended from existing literature, and confirmed the quality of the alloy because for all the samples, the investigated areas report Al e V content inside the ranges required by ASTM and ISO specifications. The analysis has allowed also to investigate the presence of contaminants like copper due to the cutting process by Electrical Discharge Machining (EDM), and to find a correlation between the content of Ti-beta phase inside the samples and the combined presence of iron and silicon, which increases as soon as increase also the two elements. Moreover, the increase of Ti-beta phase is boosted by the contemporary increase in energy density during SLM production process. This is consistent with the fact that higher energy allows a higher localized temperature in SLM process and the equilibrium fraction of beta phase rises at high temperatures. This then leads to a higher fraction of alpha+beta phases at room temperature and, because the cooling rate was the same for all samples, this means a higher fraction of  phase at room temperature. The application of the technique to the two case studies is very productive from the informational point of view, but a critical aspect for a successful application of the technique is the sample. No preparation is virtually needed for analysis but, of course, this is immediately true for industrial components as soon as they are produced, but it is not so true for archaeological artefacts, where the condition of production, history and store conditions are unknown. Corrosion patinas can alter the read of the data, and some care must be taken for analysis, not only because the patinas may not be homogenous, but also because the depth of penetration for XRF and XRD are not the same, respect to the same substrate. The cleaning of the artefacts is not always possible or desired by the owners, so this can at first stage complicate the approach to combined analysis, regarding the model to be adopted in material simulation for data interpretation. In any case, the combined analysis remains a valid approach provided that the user is conscious of the limits in terms of depth of analysis, linked to the analysis tool (X-ray beam, detector, etc...) and to the surface conditions of the sample.

This thesis presents the achievements pursued during the doctoral course. The work was carried out in the context of the project ERiCSol (Energia RInnovabile e Combustili SOLari), as part of the University of Trento strategic plan for the years 2017-2021. The project was conceived to establish an interdepartmental area to promote the challenge of developing scientific research and technological innovation to increase the competitiveness of Trento at national and international level in the areas of energy and environment. Among all the goals of the project, this work dedicates special attention to 1) development of novel materials for solar photocatalytic reactions and 2) use of renewable energy to push forward applications in water remediation. To accomplish these goals, the research brings a full collection of experimental activities regarding the employment of solar concentration for the environment industry and therefore this document is organized in 9 chapters. In chapter 1, it is presented the introduction outlining the overview of the environment industry, the employment of solar light as energy source and the general and specific objectives. Chapter 2 presents a literature review regarding the last 30 years of applications correlating the use of solar light towards wastewater purification. The chapter reviews the engineering features of solar collectors, photocatalyst materials employed and the panorama of the pollutants investigated up to the present date in solar photocatalysis, presenting comparisons between models and real wastewater approaches. Chapter 3 details the experimental techniques and characterizations employed to sustain the investigation proposed in the thesis. The first part of the chapter explains the features of parabolic dish solar concentrator designed and manufactured by the IdEA group at the physics department of the university of Trento. After, it is presented the pulsed laser deposition, a thin films fabrication technique employed to produce the photocatalysts used on water purification experiments. The second part of the chapter presents the description of the characterization techniques used to reveal the fabricated photocatalyst materials properties. Based on the review on the fundamentals of solar photocatalysis and the experimental techniques, chapters 4 and 5 present a discussion in the field of novel photocatalytic materials capable to operate under concentrated sunlight irradiation. Chapter 4 in special presents the investigation regarding the fabrication of tungsten trioxide (WO3) thin film coatings, bringing the novelty of using pulsed laser deposition as the fabrication method and the evaluation of this material in photocatalysis for the degradation of methylene blue dye model pollutant. Chapter 5 instead, presents the development on Zinc Oxide (ZnO) nanoparticles, bringing an innovative point of view on a “green-synthesis” approach and the material immobilization in film for heterogeneous photocatalysis routes. Chapters 6 and 7 discuss solar photocatalysis aiming to shift applications from model pollutants to real wastewater remediation conditions. Important comparisons are performed and discussed regarding the advantages and existing drawbacks. To fulfill this purpose, chapter 6 presents an application case of solar photocatalysis to the degradation of a surfactant-rich industrial wastewater whereas chapter 7 presents the approach focused on the remediation of organic lead contaminants present on a local water well site in the city of Trento. The last experimental approach of concentrated solar light is presented on chapter 8, dedicated to the application of concentrated sunlight towards waste biomass valorization. Conversely to the application on water previously described, this chapter presents the activity on designing, fabricating and coupling a hydrothermal reactor with concentrated sunlight using it as the driving force to promote degradation of grape seeds evolving into hydrochars with possible valorization of the carbonized material. Lastly, chapter 9 presents the conclusions and suggestions, this item expresses the final considerations on the results of the experimental investigations, advantages and limitations observed, and suggests possible actions for future works.

Climate change and environmental degradation, in addition to the challenges of limited fossil fuel resources, have driven governments to pursue creative renewable energy sources. Natural gas and biofuels are limitless energy sources produced from both fossil fuels and biomass that is renewable. SOFCs (Solid Oxide Fuel Cells) are a type of renewable energy system that can convert biofuels into power and heat whenever needed. They often operate at high temperatures (> 850 °C), which allows for fuel flexibility; nevertheless, such high temperatures are associated by rapid material deterioration and performance loss, usually before 40,000 hours of operation. As a result, many recent studies and activities have concentrated on lowering the operating temperature of SOFCs. Lowering the temperature causes decreased ionic conductivity, decreased catalytic activity, and increased carbon deposition on the anode side catalysts. This project aimed at developing an innovative cathode-supported SOFC to be fed by biofuels and operating at low-intermediate temperatures. Colloidal processes and co-sintering were selected to fabricate the final SOFC owing to their flexibility in optimizing the final desired properties and saving more manufacturing costs. The first chapter of this thesis provides an introduction to the essential concepts as well as professional specifics and previous work. The cell design and component materials are defined, as are additional requirements for lowering the operating temperature in SOFCs. Commercialization challenges and recommended solutions are also discussed, which involve the development of both new anode materials and production procedures. The project's goal is detailed at the end of Chapter 1, along with the reasons why various approaches were chosen. Molybdenum was chosen as a suitable anodic material to be doped into LSCF, and tape casting was developed further to create the cathode. The cathode support layer should have a consistent thickness, balanced flexibility and mechanical strength, and better shrinkage qualities. The plasticizer is a high molecular weight polyethylene glycol (PEG 4000), which improves these characteristics. Chapter 2 covers the steps involved in creating the button SOFC, starting with powder synthesis and ending with cathode tape casting. SOFC performance and anode catalytic activity are investigated to assess SOFC durability while fed by biogas. In Chapter 3, the findings are presented and explored in various contexts. Meanwhile, the anode material performance and cathode design and structure receive the greatest attention. Molybdenum was doped into LSCF via auto-combustion, yielding a fine and porous powder form. X-ray diffraction patterns demonstrated that increasing the Mo dopant increases anodic stability. In parallel, flat and crack-free green cathodes with 47% solid loading can be obtained by adjusting the PEG 4000 to binder quantity ratio at 1.00 wt% and drying the tapes at 70% relative humidity. The tapes had an excellent mechanical strength to flexibility ratio, which allowed them to be readily handled and rolled. The tapes benefited from a strong balance of flexibility and mechanical strength, allowing them to be easily handled and rolled while also exhibiting very low residual stresses during subsequent lamination and co-sintering procedures. The final manufactured SOFC revealed a porous anode structure and a less porous cathode layer using electron microscopy. Whereas the electrolyte was dense enough to ensure gas tightness. There was no delamination throughout the cell. The cells were then electrochemically measured, and the reactivity of LSCFMo to various fuels and temperatures was investigated. LSCFMo performed best when fed by methanol at 700 °C, leaving no carbon traces after operation. The very low ohmic resistance of the electrodes indicates a very good design and manufacture technique. A conclusion is presented in the final section of this thesis to highlight the most significant achievements of this research.

The most important safety device for commercial vehicles is the brake system. It has to satisfy multiple requirements such as braking performance, wear resistance and low noise production. In the last years, a further requirement has been gaining increasing attention: their particulate matter emission. Indeed, brake systems are one of the most relevant sources of non-exhaust traffic-related emission PM. These emissions have been shown to negatively affect both the environment and the human health, urging authorities to take legislative action. This work is focused on improving the sustainability aspects of brake friction materials. This was done by following two different approaches, both of which involved the use of alternative ingredients in the friction material composition. The new ingredients were chosen based on their properties while also considering aspects related to an eventual industrial application. The first approach involved the use of a natural ingredient, rice husk, as an ingredient in the composition of friction materials; whereas the second approach dealt with the substitution of the conventional phenolic resin binder with benzoxazine resins. The tribological and PM emission properties of friction material samples produced using these ingredients were investigated via tribological testing, and were correlated to the results of the characterization analyses that were performed on the worn surfaces, on the collected emitted particles, and on the newly adopted ingredients themselves. Rice husk is a widely available byproduct of the agricultural industry, and possesses some peculiar properties related to its considerable inorganic content that separates it from the other lignocellulosic materials. Friction materials modified with rice husk were tested with a Pin-on-Disc tribometer and with a reduced-scale dynamometric bench while also monitoring their PM emission. Overall, the adoption of rice husk showed promising results, preserving the friction material coefficient of friction, PM emission and wear resistance. However, when higher temperatures were reached, a loss of performance and durability was observed. Nevertheless, this temperature range was above that associated to common LDV brake system operation, which this application is targeted to. Benzoxazine resins are a relatively new class of binders that display some attractive properties when compared to the conventionally used phenolic resins, such as more forgiving storage conditions, improved thermal stability and customizability of their properties. Two of the simplest representatives of the benzoxazine resin family were hereby adopted. An initial characterization of the thermal behaviour of the resins was first carried out to design the production process of the friction materials containing them. Friction materials bound by benzoxazine resins and by a commercial phenolic resin were tested by Pin-on-Disc and reduced-scale dynamometric bench testing while monitoring their PM emission production. The substitution of phenolic resin with benzoxazine resin as friction material binder proved to be successful, leading to lower wear of the samples, which would translate to a lower environmental impact.

This doctoral work was developed in the frame of bone tissue engineering, dealing with the fabrication of scaffolds for the regeneration of bones. At this purpose, calcium phosphates derived from natural sources are very interesting because they are more similar to the bone mineral and possess better bioactivity. Indeed, the bone mineral is different from synthetic hydroxyapatite as it is non-stoichiometric, nanosized, it presents a high degree of disorder and contains many additional ions and impurities such as CO32-, Mg2+, Sr2+, Na+, etc. These characteristics can be easily obtained by synthesizing hydroxyapatite from natural sources, such as corals, starfishes, seashells, animal bones, bird eggshells etc. The natural sources used in the present work are three types of biogenic calcium carbonate, i.e. calcium carbonate that is produced by living organisms in the form of aragonite or calcite. Among the different sources, three biogenic calcium carbonates were chosen: cuttlefish (Sepia Officinalis) bones, mussel (Mytilus Galloprovincialis) shells and chicken eggshells. Besides their abundance and availability, they were selected because of their different composition: aragonite in cuttlebones, calcite in eggshells and a mixture of aragonite and calcite in mussel shells. After the first chapter, which is a theoretical introduction, this thesis is divided into other five chapters. Chapter 2 contains a careful characterization of the three biogenic raw materials while Chapter 3 deals with the synthesis of hydroxyapatite starting from these natural sources. The process developed here takes place entirely at nearly room temperature, which allows the organic part of the biological materials to be preserved. This synthesis process is basically a wet mechanosynthesis followed by a mild heat treatment (up to 150°C). The study focuses on the influence of several process parameters on the synthesis efficiency: temperature, milling time, pH and raw material. The temperature used to dry the slurry after the wet ball-milling was found to be the most important parameter, the higher the temperature the faster the conversion of CaCO3 into hydroxyapatite. Moreover, aragonite was found to transform more easily into hydroxyapatite with respect to calcite, and also to follow a different reaction path. The synthesis process described in Chapter 3 allowed to produce different bio-derived powders that were found to be non-stoichiometric, nanosized, carbonated hydroxyapatites, containing also additional ions, especially Mg2+ in the eggshell-derived material and Sr2+ in the cuttlebone-derived one. These powders were then used as a starting point for the studies presented in the next three chapters. Chapter 4 shows a very preliminary evaluation of the interaction with human cells in vitro. First, the as-synthesized powders were consolidated by uniaxial pressing and sintering at temperatures between 900°C and 1100°C and their crystallographic composition was analyzed. Then, after having established the non-cytotoxicity of the sintered pellets, osteoblasts from human osteosarcoma cell line were seeded on the pellets and their behavior after 1, 3 and 5 days of culture was observed by confocal microscopy. In general, all materials promoted good cell adhesion and proliferation, especially the eggshell-derived one. At this point, the bio-derived materials were found to induce a good cellular response but, in order to foster the regeneration of bones, a scaffold must also contain a large amount of interconnected porosity. Among the numerous methods to fabricate porous structures, additive manufacturing is surely very attractive due many advantages, such as the possibility of customizing the shape based on tomography images from the patients, the fact that no mold is needed and the freedom of fully designing the porosity. Indeed, not only the size and the amount of porosity are important, but also the shape of the pores and their position and orientation have a deep effect on the interaction with the cells. Therefore, Chapter 5 and Chapter 6 deal with the fabrication of scaffolds by 3D printing, following two different approaches. In the study presented in Chapter 5, the powders synthesized from cuttlebones, mussel shells and eggshells were used in combination with a thermoplastic polymer (PCL, polycaprolactone) to obtain bioactive composites. Composite materials made of 85 wt% PCL and 15 wt% bio-derived hydroxyapatite were used to fabricate porous scaffolds by extrusion 3D printing. The biological in vitro tests showed that the composite scaffolds possess better bioactivity than the pure PCL ones, especially those containing mussel shell- and cuttlebone-derived powders, which promoted the best cell adhesion, proliferation and metabolic activity of human osteosarcoma cells after 7 days of culture. In addition, the elastic compressive modulus, which was found to be between 177-316 MPa, thus in the range of that of trabecular bone, was found to increase of about ∼50% with the addition of the bio-derived nanopowders. Finally, in Chapter 6, the cuttlebone-derived powder was used to fabricate porous bioceramic scaffolds by binder jetting 3D printing. Due to serious technical issues related to the printing of a nanosized powder, 10 wt% of bio-derived powder was mixed with a glass-ceramic powder with bigger particle size. Moreover, the organic part of the cuttlebone had to be previously eliminated by a heat treatment at 800°C. Thanks to the great freedom of design that is allowed by the binder jetting process, scaffolds with two different pore geometries were fabricated: with pores of uniform size and with a size-gradient. Indeed, natural bone possesses a gradient in porosity from the core to the surface, from porous trabecular bone to dense cortical bone. The sintered scaffolds showed a total porosity of ∼60% for the pure glass-ceramic and ∼70% for the glass-ceramic with 10 wt% of cuttlebone-derived nanoparticles, which most probably slowed down the densification by limiting the contact between the glassy particles. All the bioceramic scaffolds promoted good adhesion and proliferation of human bone marrow-derived mesenchymal stem cells in vitro, without any significant difference between the different samples. However, the scaffolds with the cuttlebone-derived powder and with gradient porosity showed the greatest decrease of metabolic activity after 10 days of culture, which could be accounted as a sign of differentiation of stem cells.

The search for renewable energy resources and ways to harvest them has become a global mainstream topic among researchers nowadays, with solar cells and thermoelectric generators among the energy harvesting technologies currently being researched in vast. CZTS (Cu2ZnSnS4), a p-type semiconducting material initially researched to replace copper indium gallium selenide (CIGS) as the light absorbing layer in thin film solar cells, was studied in this doctoral work for alternative uses in energy harvesting. This work aims to systemically investigate the prospects of CZTS to be used as hole transport layers and thermoelectric generators. CZTS thin film was successfully fabricated using a versatile approach involving hot-injection synthesis of CZTS nanoparticles ink followed by spin coating and thermal treatment. Results obtained revealed the possibility to fine control CZTS thin film fabrication based on ink concentration and spin. Besides that, thermal treatment temperature was found to affect the film’s overall properties, where an increase in thermal treatment temperature improved the degree of crystallinity and electrical properties. In addition, a phase change going from less stable cubic and wurtzite structures to a more stable tetragonal structure was also observed. Furthermore, CZTS was found to be a good candidate to replace the commonly used organic hole transport layer in perovskite solar cells, with potentials in improving performance and stability. In addition, CZTS also possessed good transport properties to be a potential p-type material in a thermoelectric generator, with the preliminary performance of fabricated CZTS/AZO thermoelectric generator showing a maximum power output of ~350 nW at ~170 KΔT. These findings provide new perspectives for CZTS in energy harvesting applications, despite the struggle in its development as the absorber layer in thin film solar cells. Besides providing a deeper understanding of CZTS and its vast possibilities in energy harvesting applications, promising future research stemming from this work is also limitless, reinventing ways in material studies, in search of alternative applications which may be of benefit.

A metal injected component was produced by overmolding technique. To reach a good result differebnt powder matching were studied. The final mechanical properties and corrosion resistance of the interface microstructure were investigated.

CZTS non-stoichiometric thin films [Cu2-xZn1+xSnS4)] for solar cells applications have been successfully deposited on glass substrates using two different types of synthesis and two effective deposition methods: dip coating into a sol or drop-wise ink spin-coating. For dip-coating, a sol was prepared by mixing a solution of metal chlorides dissolved in methanol together with thiourea dissolved in ethylene glycol; tin chloride (either pentahydrate or anhydrous) was used as a tin source. The ink for spin-coating was prepared by hot-injection, starting from metal (copper, tin and zinc) chlorides like in the previous synthesis: the salts, dissolved in oleylamine, were heated at 130 °C, when a solution of pure sulfur in oleylamine was injected. The CZTS thin films samples from both methods have been recrystallized by two thermal treatments, respectively with and without an extra sulfur powder at 550 °C in Ar atmosphere. Treatment duration was shown to affect both structure and microstructure of CZTS coatings. Moreover, the optical properties of the final absorbing layers were also deeply affected by the type and length of thermal treatments. Spurious phases like SnO2, SnS and ZnS, were produced in some cases, and identified as a possible culprit for poor CZTS photovoltaic device efficiency. Based on the extensive evidence collected during this research work, the present Thesis provides a rationale for an effective preparation of kesterite thin films for photovoltaic applications.

Binderless tungsten carbide (BTC) ceramics are inherently difficult to process and very brittle. Most consolidation techniques for processing pure WC powder require long sintering times and intense energy consumption. High-T pressureless and pressure-assisted sintering processes often lead to low-quality and coarsened microstructures, thus limiting the use of WC ceramics to few niche applications. Field-assisted sintering techniques (FAST), like spark plasma sintering (SPS), significantly improve the densification of fine and ultrafine WC powders. However, SPS requires high current outputs and expensive apparatus. SPS ceramics still lack adequate toughness to extend the use of BTC components in heavy-duty applications requiring reliable load-bearing capability and/or resistance against rapid and unexpected impacts or temperature drops. This research work explored a new consolidation route capable of boosting the mass transport phenomena (accelerated sintering) and, simultaneously, introducing new microstructural features. The process called flash sintering (FS) offers great potential in accelerating diffusion phenomena and altering the crystallographic and/or the defect chemistry of the sintered ceramics. Many scientific studies reported structural alterations, enhanced plastic flow and material softening by introducing “out-of-equilibrium” characteristics. Currently, FS technology requires, for its activation, a negative dependence of the electrical resistivity with temperature (NTC) of the material to be sintered. This is a universal requirement for the flash event to occur thus theoretically inhibiting the flash sintering of conductive materials with a positive temperature coefficient for resistivity (PTC), like metals or WC. In the present work, we reported how during electrical resistance sintering (ERS) experiments conducted on pure WC nanopowders, a flash event was triggered during the first seconds of the process. This was demonstrated to occur thanks to the different evolution of the electrical properties of a granular compact with temperature. WC powders possess an initial NTC behaviour which can activate a transitory thermal runaway phenomenon which makes the activation of a flash event in these materials possible, intense enough to allow ultrafast densification in less than 10 s. This breakthrough allows to verify whether and how the flash event modifies the final sintered material. FS and SPS sintered ceramics were compared in their microstructural, physical and mechanical properties, thus pointing out how some peculiar modifications are exclusively present in the flash-sintered material. FS can stabilize the WC1-x metastable phase after cooling to room temperature, and this was demonstrated to alter the high-temperature deformation of WC micropillars during compression. In addition, FS BTC are inherently softer with respect to SPS ones, resulting in higher fracture toughness and slightly lower hardness. Even if not final, the results indicate how the flash sintering of WC can be explored further to process engineered BTC ceramics with an optimized hardness/toughness ratio and an enhanced deformability.

Peak profiles in X-ray Diffraction (XRD) patterns from nanocrystalline materials are affected by static and dynamic disorder which is specific of the size and shape of the nanocrystalline domains. Owing to their intrinsic differences, the two types of disorder can be separated, providing independent information from the modelling of the XRD patterns. In the present thesis a model for the static strain created by the nanoparticle surface is proposed. The model is built within the frame of the Whole Powder Pattern Modelling (WPPM) approach for XRD line profile analysis, developed at the University of Trento in the past 20 years. The WPPM approach is decribed in details. Based on a complex Fourier Transform of the diffraction profiles, the model leads to general equations to be used with the WPPM approach to represent the distorted atomic configuration with respect to the reference bulk one. The model was also implemented in TOPAS, a commercial and very popular software, developing a specific macro allowing a larger community of users to benefit of this new opportunity of studying nanocrystalline materials. The thesis work also extended to a more traditional and general description of strain broadening of XRD peak profiles, involving invariant forms under the Laue group symmetry operations of the material under study. As for the dynamic strain, the fundamentals of the Thermal Diffuse Scattering (TDS) contribution to the peak profiles are reviewed. Starting from the original work of B.E. Warren, the theory is generalized to account for surface effects, leading to a particular model developed recently at the University of Trento. This model was thoroughly reviewed and corrected. To test the model a parallel computer code in C was written, exploiting Molecular Dynamics simulations for obtaining reliable and independent estimates of static and dynamic disorder in nanocrystals.