Monia Montorsi

Comprehensive physical modeling of forming and switching operations in HfO2 RRAM devices

In this work we apply a physical model based on charge transport and molecular mechanics/dynamics simulations to investigate the physical mechanisms governing the RRAM forming and switching operations. The proposed model identifies the major driving forces controlling conductive filament (CF) formation and changes during RRAM switching, thus providing a tool for investigation and optimization of RRAM devices.

Relevance of theoretical molecular descriptors in quantitative structure–activity relationship analysis of α1-adrenergic receptor antagonists

A quantitative structure-activity relationship (QSAR) study of a wide series of structurally diverse alpha1-adrenergic receptor antagonists was performed using the CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) technique. Theoretical descriptors derived on a single structure and ad hoc defined size and shape descriptors were considered in the attempt of describing information relevant to receptor interaction. The relative effectiveness of these two classes of parameters in developing QSAR models for native (alpha1A and alpha1B) and cloned (alpha1a, alpha1b, and alpha1d) adrenergic receptor binding affinity, functional activity of vascular and lower urinary tract tissues, and in vitro and in vivo selectivity was evaluated.

Computational Simulations for the Assessment of the Mechanical Properties of Glass with Controlled Porosity

Porous glass with closed controlled porosity is used as a model system in order to numerically assess the effect of pores on the macroscopic mechanical and fracture behavior of brittle solids. A computational code called OOF, which converts digitalized two-dimensional (2-D) images of materials microstructures into finite element meshes, is adopted, so that the effect of 2-D microstructural features (e.g. pore size and shape) on the global mechanical response of the material can be determined. Firstly, microstructures of porous glass bodies containing isolated pores were considered. These specimens were numerically investigated in terms of fracture initiation and propagation: the numerical model predicted that larger pores initiate fracture, in agreement with experimental results. Then, the effect of porosity on the elastic and fracture properties was thoroughly investigated by means of model two-dimensional microstructures consisting of selected area fractions of pores (equivalent to pore volume fractions in three dimensions) and with prescribed pore shape, orientation and dimensions. In particular, the effect of pore dimension and shape was studied, finding that the critical stress for crack initiation scales with pore dimension and aspect ratio, i.e. oblate and larger pores oriented perpendicularly to the stress direction cause a higher reduction of strength of the specimen. Finally, several 2-D microstructures characterized by different values of area fraction of pores of the same shape were investigated, in order to determine the variation of elastic properties and the fracture response of porous glasses with pore content. The study confirms the suitability of the 2-D OOF code to investigate the mechanical and fracture behavior of porous materials. Issues regarding the limitation of the model due to its 2-D character are also discussed where appropriate.

Molecular dynamics simulation of amorphous HfO2 for resistive RAM applications

HfO2 is widely investigated as the favoured material for resistive RAM device implementation. The structural features of HfO2 play a fundamental role in the switching mechanisms governing resistive RAM operations, and a comprehensive understanding of the relation between the atomistic properties and final device behaviour is still missing. In addition, despite the fact that ultra-scaled 10 nm resistive RAM will probably be made of amorphous HfO2, a deeper investigation of the structure is necessary. In this paper, the classical molecular dynamics technique was used to investigate the disordered atomic configuration of amorphous HfO2. The influence of density on both the atomistic structure and the diffusion of O species was carefully analysed. The results achieved show that the atomistic structure of an amorphous HfO2 system is strongly affected by the density, and the amorphous system is rearranged in an atomic configuration similar to the crystalline configuration at similar densities. The diffusion of oxygen atoms increases with the decrease of the density, consistent with a less-packed atomic structure which allows for easier movement of this species.

Molecular Dynamics Simulations of Alumina Addition in Sodium Silicate Glasses

Abstract Molecular dynamics simulations of alumina containing silicate glasses have been performed in order to determine the influence of that ion on the final properties of the glasses. In particular, short- and mid-range structures were analyzed in terms of the distribution of non bridging oxygen, bridging oxygen, three bridging oxygen species in the glasses, along with the coordination number distribution (cn) and qn species distribution. The results support the hypothesis that the observed changes in the property of the glasses could be directly related to the coordination preferences of the Al ion.

Gastroretentive montmorillonite-tetracycline nanoclay for the treatment of Helicobacter pylori infection

The paper aims to explore the potential benefits provided by an organically modified montmorillonite (nanoclay) in the problematic management of the Helicobacter pylori gastric infection that is one of the most prevalent infectious diseases worldwide. Two nanoclay samples were produced by the intercalation of tetracycline (TC) into the interlayer of montmorillonite (MM) under two different pH reaction conditions (pH 3.0 and 8.7). MM/TC nanoclays were characterized by EDX, XRD, FTIR, DSC, drug adsorption extent, in vitro mucoadhesiveness and desorption in simulated gastric media. The reaction between MM and TC led to a complete MM cation (Na(+) and Ca(2+)) exchange process, an increase of MM characteristic interlayer spacing as well as an involvement of NHR3(+) group of TC, regardless of the reaction pH value. However, MM/TC nanoclay obtained under alkaline conditions provided a lower TC adsorption as well as a drug fraction weakly linked to MM in comparison with the nanoclay obtained in acidic conditions. Both the nanoclays exhibited good mucoadhesion properties to porcine mucin and TC desorption occurring mainly via a cation exchange process by H(+) ions. Based on the results obtained, TC intercalation into MM nanoplatelets could represent a potential advantageous approach allowing the antibiotic to distribute homogeneously on the gastric mucosa, diffuse through the gastric mucus layer and achieve the microorganism localization.

Immobilization of monolayer protected lipophilic gold nanorods on a glass surface

We present a novel process of immobilization of gold nanorods (GNRs) on a glass surface. We demonstrate that by exploiting monolayer protection of the GNRs, their unusual optical properties can be completely preserved. UV-visible spectroscopy and atomic force microscopy analysis are used to reveal the optical and morphological properties of monolayer protected immobilized lipophilic GNRs, and molecular dynamics simulations are used to elucidate their surface molecule arrangements.

Microstructural characterisation and electrical properties of multiwalled carbon nanotubes/glass-ceramic nanocomposites

We report on an improved processing method for fabricating multiwalled carbon nanotubes/glass-ceramic nanocomposites based on vanadium doped silicate glass matrices. Starting from the design of a stable aqueous dispersion of CNTs, achieved using a cationic surfactant, the interaction of CNTs with glass particles in suspension was improved using a co-solvent that provided access to nanocomposites exhibiting high quality CNT distribution in the matrix, which was confirmed by detailed micro/nano-structural and morphological characterisation. Considering that very few studies have focused on the functional properties of CNT/glass composites, in the present investigation the electrical resistivity of CNT/glass composites was measured and it was demonstrated that higher electrical conductivity values were obtained compared to previous similar materials fabricated by conventional powder processing.

The Sodium-Alumino Silicate Glasses: A Molecular Dynamic Study

Abstracttructural properties and intermediate range order insodium-alumino silicate glasses of general formulaeNa2OċxAl2O3ċ(3-x)SiO2 have beeninvestigated at different concentrations ofAl2O3 by means of molecular dynamicssimulations. The influence on the calculatedstructural parameters of the initial randomnessexpressed by the starting structure has been analysedand discussed. The results obtained support the hypothesis that acontinuous transition between two limiting structuresis responsible for the anomalous variation in thediffusion properties observed between 5and 10% of Al2O3 addition.

Experimental Characterization and Computational Simulation of Glass-Alumina Functionally Graded Surfaces

Functionally graded materials are a new and attractive class of materials incorporating an engineered spatial variation in composition and/or microstructure: this idea has immediately revealed successful since it allows to reach peculiar mechanical properties such as resistance to wear and contact damage. As a matter of fact, the final behaviour of a Functionally Graded Material is mainly influenced by its graded composition and/or microstructure. Therefore a good fabrication technique should provide a high control and reproducibility of the spatial variation in composition and/or microstructure; on the other hand, a reliable model should take into account the gradient in order to accurately predict the final behaviour of a Functionally Graded Material. The present study is focused on glass-alumina FGMs: the compositional variation, which occurs along only one direction, has been realized through percolation of a molten glass into a bulk polycrystalline alumina. The resulting Functionally Graded Coatings have been carefully characterized through Scanning Electron Microscopy, X-ray diffraction, classical mechanical tests and analysis. Moreover, their behaviour has been modeled by means of a microstructure-based FEM method. A great attention has been paid to the validation of the computational model on the basis of the experimental data. Furthermore, the experimental and the computational approaches have been combined in order to define the correlation between fabrication parameters, such as time and temperature, and resulting gradients in composition and microstructure as well as related performances. Since changes in material properties can be easily evaluated, the resulting model may be useful to simulate the material response to a given thermo-mechanical loading and to tailor the gradient as a function of the specific application.