A5000126312- Material Dynamics and Properties
- Force Microscopy Techniques and Applications
- Machine Learning in Materials Science
- Polymer Nanocomposites and Properties
- Epoxy Resin Curing Processes
- Synthesis and properties of polymers
- Mechanical and Optical Resonators
- Computational Drug Discovery Methods
- Polymer crystallization and properties
- Advanced Chemical Sensor Technologies
- Molecular Junctions and Nanostructures
- Theoretical and Computational Physics
- Glass properties and applications
- Catalytic Processes in Materials Science
- Graphene research and applications
- Electrochemical Analysis and Applications
- Advanced Sensor and Energy Harvesting Materials
- Catalysis and Oxidation Reactions
- Building materials and conservation
- Phase Equilibria and Thermodynamics
- Machine Learning and Data Classification
- Surface Chemistry and Catalysis
- Silicone and Siloxane Chemistry
- Adsorption, diffusion, and thermodynamic properties of materials
- Nonlinear Optical Materials Studies
Instituto de Investigaciones en Ciencia y Tecnología de Materiales
2010-2024
Consejo Nacional de Investigaciones Científicas y Técnicas
2010-2024
University of the Basque Country
2013-2024
Donostia International Physics Center
2013-2024
Material Physics Center
2013-2024
Consejo Superior de Investigaciones Científicas
2016
National University of Mar del Plata
2010
Surface confined dehalogenation reactions are versatile bottom-up approaches for the synthesis of carbon-based nanostructures with predefined chemical properties. However, devices generally requiring low conductivity substrates, potential applications so far severely hampered by necessity a metallic surface to catalyze reactions. In this work we report ordered arrays poly(p-phenylene) chains on semiconducting TiO2(110) via dehalogenative homocoupling 4,4"-dibromoterphenyl precursors. The...
Understanding how specific atom sites on metal surfaces lower the energy barrier for chemical reactions is vital in catalysis. Studies simplified model systems have shown that atoms arranged as steps surface play an important role catalytic reactions, but a direct comparison of light-off temperature affected by orientation step has not yet been possible due to methodological constraints. Here we report situ spatially resolved measurements CO2 production over cylindrical-shaped Pd catalyst...
Artificial neural networks (ANNs) have been successfully used in the past to predict different properties of polymers based on their chemical structure and localize quantify intramonomer contributions these properties. In this work, we propose move forward order use mathematical framework ANN for embedding monomers into a high-dimensional abstract space. This approach allows us not only accurately glass transition temperature (Tg) but, even more important, also encode as m-dimensional...
A vicinal rutile TiO2(110) crystal with a smooth variation of atomic steps parallel to the [1–10] direction was analyzed locally STM and ARPES. The step edge morphology changes across samples, from [1–11] zigzag faceting straight steps. step-bunching phase is attributed an optimal (110) terrace width, where all bridge-bonded O atom vacancies (Obr vacs) vanish. terminate pair 2-fold coordinated atoms, which give rise bright, triangular protrusions (St) in STM. intensity Ti 3d-derived gap...
Quantitative structure-property relationship (QSPR) is a powerful analytical method to find correlations between the structure of molecule and its physicochemical properties. The glass transition temperature (Tg) one most reported properties, characterisation critical for tuning physical properties materials. In this work, we explore use machine learning in field QSPR by developing recurrent neural network (RNN) that relates chemical molecular formers. addition, performed embedding from last...
The use of an atomic force microscope for studying molecular dynamics through dielectric spectroscopy with spatial resolution in the nanometer scale is a recently developed approach. However, difficulties quantitative connection obtained data and material properties, namely, frequency dependent permittivity, have limited its application. In this work, we develop simple electrical model based on physically meaningful parameters to connect microscopy (AFM) experimental results properties. We...
Dynamic heterogeneities in ethylene–vinyl acetate (EVA) random copolymers were studied using broadband dielectric spectroscopy (BDS) over a broad frequency and temperature range. BDS data for EVA show relatively spectra extending several decades, which make interpretation of the complicated. Thus, microscopic characterizations samples done single pass electrostatic force microscopy (SP-EFM) images. From these experiments two distinct contributions found semicrystalline samples. Dielectric...
ABSTRACT The structure of the silica particles network in two different solution styrene–butadiene rubbers (S-SBRs) was studied by means small-angle X-ray scattering (SAXS) and atomic force microscopy (AFM). S-SBR compounds with contents were analyzed comparison their oil extended counterparts. A study into application SAXS experiments defined to quantify structures primary clusters filled rubber up very high levels filler content. We propose a modified model that is physically more sound...
In this work we study the use of artificial intelligence models, particularly focusing on transfer learning and interpretability, to predict polymer properties. Given challenges imposed by data scarcity in science, offers a promising solution using learnt features models pre-trained other datasets. We conducted comparative analysis direct modelling learning-based approaches polyacrylates’ glass transitions dataset as proof-of-concept study. The AI utilized tokenized SMILES strings represent...
ABSTRACT The influence of the surface chemical modification on bulk behavior epoxy based networks has been studied. In particular, dynamics epoxy‐amine modified with fluorinated side chains characterized by means broadband dielectric spectroscopy (BDS), differential scanning calorimetry (DSC) and Fourier transform infrared (FTIR) spectroscopy. fluorination effect structure materials related observed changes in both segmental secondary relaxations. An acceleration as degree increases clearly...
We present a detailed study on the ionic transport properties of polyethylene oxide (PEO) thin films prepared under different conditions. Using state-of-the-art Atomic Force Microscopy (AFM) methodology, we simultaneously acquired nanostructured topography these semicrystalline polymer as well corresponding dielectric function; in latter case by probing frequency-dependent tip-sample electrical interactions. By means this AFM protocol, studied conductivity PEO amorphous phase and its...
The analysis of structural relaxation dynamics polymers gives an insight into their mechanical properties, whose characterization is used to qualify a given material for its practical scope. are usually expressed in terms the temperature dependence time, which only available through time-consuming experimental processes following polymer synthesis. However, it would be advantageous estimate before synthesizing them when designing new materials. In this work, we propose combined approach...
Abstract Functionalizacion of epoxy‐based networks by the preferential surface enrichment perfluorinated tails to achieve hydrophobic is described. The selected fluorinated epoxies (FE) were: 2,2,3,3,4,4,5,5,6,6,7,7,8,9,9,9‐hexadecafluoro‐8‐trifluoromethyl nonyloxirane (FED3) and 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9‐heptadecafluoro (FES3). Two series crosslinked materials containing variable fluorine contents (from 0 5 wt % F ) were prepared using formulations based on partially diamine, epoxy...
By means of electric force microscopy, composition depth profiles were measured with nanometric resolution for a series fluorinated networks. mapping the dielectric permittivity along line going from surface to bulk, we able experimentally access fluorine concentration profile. Obtained data show gradient lengths ranging 30 nm 80 in near area samples containing 0.5 5 wt. % F, respectively. In contrast, no gradients detected bulk. This method has several advantages over other techniques...