80 research outputs found

    Simulation of the nucleation and growth of biominerals

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    IL TEATRO DELLA VITA. L'ESPERIENZA DI TEATRO SOCIALE NEGLI ALZHEIMER CAFE' DI MILANO

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    La tesi presenta i risultati di una articolata indagine sul teatro sociale tesa a delinearne la genealogia e le caratteristiche di metodo, alla luce dell’esperienza di laboratorio teatrali, spettacoli e feste realizzata presso gli Alzheimer Café di Milano. Ne sono emersi alcuni aspetti rilevanti. Il teatro sociale si radica nei movimenti di ricerca italiani degli anni ‘60 e ’70 e la nascita Nuovo Teatro. Ha assunto progressivamente una sua identità, impiegando quanto maturato in quegli anni per scopi di ordine sociale. Viene ritenuto sia un’etichetta che denomina diversi metodi e processi di intervento teatrale nel sociale, sia un metodo con propri criteri e obiettivi. Di fatto assomma nella sua pratica i diversi livelli performativi della rappresentazione, della relazione e dell’azione sociale, con la precisa intenzionalità di produrre, attraverso la pratica performativa teatrale, un cambiamento evolutivo nell'esperienza di vita della persona, del gruppo che partecipa al laboratorio e dell’intero sistema sociale che lo ospita, sia esso un’organizzazione oppure una comunità locale. I nodi critici rilevati sono l’inadeguatezza dei sistemi di valutazione, il non riconoscimento di uno specifico profilo professionale e di iter formativi condivisi e legittimati.The dissertation presents the results of an articulated investigation on the TS for to describe its genealogy and its method, with reference to the experience of theatrical ateliers and labs, shows and feasts realized at the Alzheimer Cafè of Milan. Some relevant aspects came to light. The TS takes root in the Italian artistic movements during the Sixties and the Seventies and in the birth of the New Theatre. It progressively took on its own identity, employing the acquired for social aims. It is considered both a label to denominate all kinds of social theatrical methods, and a specific method with its criterions and purposes. Actually the TS integrates in its practice the different performative levels of representation, relationship and social action with the willfulness to produce, throughout the theatrical performative activities, a developing change in the individual’s life, in the group who participates at the atelier and in the social system involved, whether an organization or a local community. The unsolved issues are the inadequate evaluation systems, the nonrecognition of a specific professional role and of a shared and legitimate iter of training

    Amino acid and oligopeptide effects on calcium carbonate solutions

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    Biological organisms display sophisticated control of nucleation and crystallization of minerals. In order to mimic living systems, deciphering the mechanisms by which organic molecules control the formation of mineral phases from solution is a key step. We have used computer simulations to investigate the effects of the amino acids arginine, aspartic acid, and glycine on species that form in solutions of calcium carbonate (CaCO3) at lower and higher levels of supersaturation. This provides net positive, negative, and neutral additives. In addition, we have prepared simulations containing hexapeptides of the amino acids to consider the effect of additive size on the solution species. We find that additives have limited impact on the formation of extended, liquid-like CaCO3 networks in supersaturated solutions. Additives control the amount of (bi)carbonate in solution, but more importantly, they are able to stabilize these networks on the time scales of the simulations. This is achieved by coordinating the networks and assembled additive clusters in solutions. The association leads to subtle changes in the coordination of CaCO3 and reduced mobility of the cations. We find that the number of solute association sites and the size and topology of the additives are more important than their net charge. Our results help to understand why polymer additives are so effective at stabilizing dense liquid CaCO3 phases

    Introduzione

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    The Water–Amorphous Calcium Carbonate Interface and Its Interactions with Amino Acids

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    Amorphous calcium carbonate is often the first phase to precipitate during the mineralisation of calcium carbonate, before the formation of one of the crystalline polymorphs. In vivo, this phase is believed to be essential for the manufacture of minerals displaying non-equilibrium morphologies. The precipitation of this, usually transient, phase and its subsequent transformation into one of the crystalline polymorphs can be controlled by organic molecules. Here, we present a series of Molecular Dynamics simulations that explore the amorphous calcium carbonate – water interface, the attachment of amino acids onto both hydrous and anhydrous amorphous calcium carbonate and their effect on the surface. The results show that surface ions have a different coordination number distribution from bulk ions and can diffuse up to two orders of magnitude faster than their bulk counterparts, suggesting that crystallisation is much more likely to occur in this region. All the amino acids investigated bind to the amorphous calcium carbonate surfaces. However, acidic amino acids have a clear preference for the surface of amorphous CaCO3.H2O. The favoured mode of interaction of the amino acids is through amine and/or guanidine moieties. The important ramifications of the results for our understanding of protein-mineral interactions are discussed

    Prediction of steam burns severity using raman spectroscopy on ex vivo porcine skin

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    Skin burns due to accidental exposure to hot steam have often been reported to be more severe than the ones occurring from dry heat. While skin burns due to flames or radiant heat have been thoroughly characterized, the mechanisms leading to steam burns are not well understood and a conundrum still exists: can second degree burns occur without destruction of the epidermis, i.e. even before first degree burns are detected? Skin permeability is dependent both on temperature and on the kinetic energy of incoming water molecules. To investigate the mechanism underlying the injuries related to steam exposure, we used porcine skin as an ex vivo model. This model was exposed to either steam or dry heat before measuring the skin hydration via confocal Raman microspectroscopy. The results show that during the first minute of exposure to steam, the water content in both the epidermis and dermis increases. By analyzing different mechanisms of steam diffusion through the multiple skin layers, as well as the moisture-assisted bio-heat transfer, we provide a novel model explaining why steam burns can be more severe, and why steam can penetrate deeper and much faster than an equivalent dry heat

    Simulation of Calcium Phosphate Pre-Nucleation Clusters in Aqueous Solution: Association Beyond Ion Pairing

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    © 2019 American Chemical Society. Classical molecular dynamics simulations and free energy methods have been used to obtain a better understanding of the molecular processes occurring prior to the first nucleation event for calcium phosphate biominerals. The association constants for the formation of negatively charged complexes containing calcium and phosphate ions in aqueous solution have been computed, and these results suggest that the previously proposed calcium phosphate building unit, [Ca(HPO4)3]4-, should only be present in small amounts under normal experimental conditions. However, the presence of an activation barrier for the removal of an HPO42- ion from this complex indicates that this species could be kinetically trapped. Aggregation pathways involving CaHPO4, [Ca(HPO4)2]2-, and [Ca(HPO4)3]4- complexes have been explored with the finding that dimerization is favorable up to a Ca/HPO4 ratio of 1:2

    Simulation of calcium phosphate species in aqueous solution: force field derivation

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    A new force field has been derived for the aqueous calcium phosphate system that aims to reproduce the key thermodynamic properties of the system, including free energies of hydration of the ions and the solubility of the solid mineral phases. Interactions of three phosphate anions (PO43-, HPO42-, and H2PO4-) with water were calibrated through comparison with the results obtained from ab initio molecular dynamics using both GGA and hybrid density functional theory with dispersion corrections. In the solid state, the force field has been evaluated by benchmarking against experiment and other existing models and is shown to reproduce the structural and mechanical properties well, despite the primary focus being on thermodynamics. To validate the force field, the thermodynamics of ion pairing for calcium phosphate species in water has been computed and shown to be in excellent agreement with experimental data

    Interaction of stable aggregates drives the precipitation of calcium phosphate in supersaturated solutions

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    Calcium phosphate is the main mineral phase within our bodies, but despite many studies there is not yet a consensus on how it nucleates. We have used molecular dynamics simulations to investigate the interactions of ions in solution and the stability of nanoparticles. At high concentrations, we show that calcium and hydrogen phosphate ions associate to form negatively charged clusters that grow further through a combination of ion attachment and particle–particle interactions. Additional analysis of a cluster of 16 ions at experimental concentrations showed that this is (meta)stable in solution and actually densifies during the simulation. Free energy calculations probing the stability of the nanoparticles further demonstrated that they occupy a free energy minimum lower than the free ions or ion pairs in solution suggesting that calcium phosphate nucleation and growth may occur through the aggregation of small negatively charged clusters
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