Suchergebnisse

Atomistic simulations have revealed an unconventional behavior of point defects at interfaces found in multilayer composites synthesized by physical vapor deposition but the observed mechanisms that involve point-defect annihilation are subject to time-scale limitations. So, a mathematical model that describes long-term evolution of point defects in such materials under irradiation is presented in this work. Firstly, the effect of interface point-defect trapping and recombination mechanisms on point-defect concentrations has been studied. In addition, the effect of interface self-interstitial atoms loading, which has been seen during collision cascades, and constitutional vacancies has been studied too. Two interface configurations have been considered between metals in a β-α-β three-layer system (α = Cu and β = Nb, or V), KSmin and KS1. These interfaces correspond to ground-state and defect-free KS structures respectively. The respond to irradiation of the systems investigated here, Cu/Nb and Cu/V, depends on both, interface characteristics and bulk properties. Nonetheless, the influence of the properties of one metal in the point-defect evolution of the other metal is only effective if there are constitutional vacancies at the interface, i.e., for KSmin. Especial attention has been paid to the behavior of the same metal (Cu) when it is surrounded by diverse metals (Nb, or V) with the aim of comparing quantitatively our model predictions with experimental results reported elsewhere. The lower concentration of vacancies in Cu layer of Cu/Nb system at steady state is due to the low mobility of vacancies in niobium. ; European Social Fund, Operational Programme of Castilla y León, and Junta de Castilla y León, through the Ministry of Education, as well as by the European Union Framework Programme 7, Multiscale Modelling and Materials by Design of Interface-Controlled Radiation Damage in Crystalline Materials (RADINTERFACES) under grant agreement no. 263273

The properties of single-walled carbon nanotubes and carbon fullerenes in molten alkali carbonates (MACs) were studied as a function of the considered nanomaterial and the ions into the molten salt using classical molecular dynamics simulations. The adsorption and confinement in carbon nanotubes is developed by efficient interaction of carbonate ions in the inner and outer walls of the nanotubes whereas alkali cations do not show a remarkable interaction with the nanomaterial. Analogous solvation mechanisms are inferred for carbon fullerenes with large disruption of the liquid structuring of MAC at high fullerene concentrations. The solvation ability of the studied lithium–sodium–potassium carbonate eutectic mixture for both types of nanomaterials is essential for considering this fluid in the development of composite materials for advanced technological applications. ; European Union H2020- MSCA-RISE-2016-CO2MPRISE-734873

The properties and structure of relevant interfaces involving molten alkali carbonates are studied using molecular dynamics simulation. Lithium carbonate and the Li/Na/K carbonate eutectic mixture are considered. Gas phases composed of pure CO2 or a model flue gas mixture are analyzed. Similarly, the adsorption of these gas phases on graphene are studied, showing competitive CO2 and N2 adsorption that develops liquid-like layers and damped oscillation behavior for density. The interaction of the studied carbonates with graphene is also characterized by development of adsorption layers through strong graphene–carbonate interactions and the development of hexagonal lattice arrangements, especially for lithium carbonate. The development of molten salts–vacuum interfaces is also considered, analyzing the ionic rearrangement in the interfacial region. The behavior of the selected gas phases on top of molten alkyl carbonate is also studied, showing the preferential adsorption of CO2 molecules when flue gases are considered. ; European Union's H2020- MSCA-RISE-2016-CO2MPRISE-734873

All authors acknowledge the Grant Agreement 692216 SUPERMAT receiving funding from the European Union's Horizon 2020 research and innovation pro-gramme

The modification of carbon nanomaterials with biological molecules paves the way toward their use in biomedical and biotechnological applications, such as next-generation biocatalytic processes, development of biosensors, implantable electronic devices, or drug delivery. In this study, different commercial graphene derivatives, namely, monolayer graphene oxide (GO), graphene oxide nanocolloids (GOCs), and polycarboxylate-functionalized graphene nanoplatelets (GNs), were compared as biomolecule carrier matrices. Detailed spectroscopic analyses showed that GO and GOC were similar in composition and functional group content and very different from GN, whereas divergent morphological characteristics were observed for each nanomaterial through microscopy analyses. The commercial α-l-rhamnosidase RhaB1 from the probiotic bacterium Lactobacillus plantarum, selected as a model biomolecule for its relevant role in the pharma and food industries, was directly immobilized on the different materials. The binding efficiency and biochemical properties of RhaB1–GO, RhaB1–GOC, and RhaB1–GN composites were analyzed. RhaB1–GO and RhaB1–GOC showed high binding efficiency, whereas the enzyme loading on GN, not tested in previous enzyme immobilization studies, was low. The enzyme showed contrasting changes when immobilized on the different material supports. The effect of pH on the activity of the three RhaB1-immobilized versions was similar to that observed for the free enzyme, whereas the activity–temperature profiles and the response to the presence of inhibitors varied significantly between the RhaB1 versions. In addition, the apparent Km for the immobilized and soluble enzymes did not change. Finally, the free RhaB1 and the immobilized enzyme in GOC showed the best storage and reutilization stability, keeping most of their initial activity after 8 weeks of storage at 4 °C and 10 reutilization cycles, respectively. This study shows, for the first time, that distinct commercial graphene derivatives can influence differently the catalytic properties of an enzyme during its immobilization. ; European Union's H2020 research and innovation program under the Marie Skłodowska-Curie grant agreement No. 691095, Ministerio de Economiá y Competitividad (CTQ2016-75023-C2-1-P, CTQ2015-70371- REDT MetDrugs Network), and Junta de Castilla y Leon- FEDER grants BU076U16, BU079U16 and UBU-11-A.

Electrospun biodegradable polymers have emerged as promising materials for their applications in several fields, including biomedicine and food industry. For this reason, the susceptibility of these materials to be colonized by different pathogens is a critical issue for public health, and their study can provide future knowledge to develop new strategies against bacterial infections. In this work, the ability of three pathogenic bacterial species (Pseudomonas aeruginosa, Acinetobacter baumannii, and Listeria monocytogenes) to adhere and form biofilm in electrospun polycaprolactone (PCL) microfibrous meshes was investigated. Bacterial attachment was analyzed in meshes with different microstructure, and comparisons with other materials (borosilicate glass and electrospun polylactic acid (PLA)) fibers were assessed. Analysis included colony forming unit (CFU) counts, scanning electron microscopy (SEM), and crystal violet (CV) staining. All the obtained data suggest that PCL meshes, regardless of their microstructure, are highly susceptible to be colonized by the pathogenic relevant bacteria used in this study, so a pretreatment or a functionalization with compounds that present some antimicrobial activity or antibiofilm properties is highly recommended before their application. Moreover, an experiment designed to simulate a chronic wound environment was used to demonstrate the ability of these meshes to detach biofilms from the substratum where they have developed, thus making them promising candidates to be used in wound cleaning and disinfection. ; European Union's H2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement no. 691095 and Junta de Castilla y Leon-FEDER (projects BU079U16 and BU092U16).

Polymeric electrospun fibers are becoming popular in microbial biotechnology because of their exceptional physicochemical characteristics, biodegradability, surface-to-volume ratio, and compatibility with biological systems, which give them a great potential as microbial supports to be used in production processes or environmental applications. In this work, we analyzed and compared the ability of Escherichia coli, Pseudomonas putida, Brevundimonas diminuta, and Sphingobium fuliginis to develop biofilms on different types of polycaprolactone (PCL) microfibers. These bacterial species are relevant in the production of biobased chemicals, enzymes, and proteins for therapeutic use and bioremediation. The obtained results demonstrated that all selected species were able to attach efficiently to the PCL microfibers. Also, the ability of pure cultures of S. fuliginis (former Flavobacterium sp. ATCC 27551, a very relevant strain in the bioremediation of organophosphorus compounds) to form dense biofilms was observed for the first time, opening the possibility of new applications for this microorganism. This material showed to have a high microbial loading capacity, regardless of the mesh density and fiber diameter. A comparative analysis between PCL and polylactic acid (PLA) electrospun microfibers indicated that both surfaces have a similar bacterial loading capacity, but the former material showed higher resistance to microbial degradation than PLA. ; European Union's H2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement no. 691095. The contracts of J.A.T.-R. and C.R. were supported by the grant nos. BU079U16 and BU092U16, that were co-financed by Junta de Castilla y León and the European Social Fund.