Theoretical Description of the Role of Halides, Silver, and Surfactants on the Structure of Gold Nanorods

Density functional theory simulations including dispersion provide an atomistic description of the role of different compounds in the synthesis of gold-nanorods. Anisotropy is caused by the formation of a complex between the surfactant, bromine, and silver that preferentially adsorbs on some facets of the seeds, blocking them from further growth. In turn, the nanorod structure is driven by the perferential adsorption of the surfactant, which induces the appearance of open {520} lateral facets

Elucidating structure–property relationships in aluminum alloy corrosion inhibitors by machine learning

Organic corrosion inhibitors are playing a crucial role to substitute traditional protective technologies, which have acute toxicity problems associated. However, why some organic compounds inhibit corrosion and others do not, is still not well understood. Therefore, we tested different machine learning (ML) methods to distinguish efficient corrosion inhibitors for aluminum alloys commonly used in aeronautical applications. In this work, we have obtained information that can greatly contribute to automate the search for new and more efficient protective solutions in the future: i) a ML algorithm was selected that is able to classify correctly efficient inhibitors (i.e., with more than 50 % efficiency) and non-inhibitors (i.e. with lower-equal than 50 % efficiency), even when information about different alloys at different pHs is included in the same dataset, which can significantly increase the information available to train the model; ii) new descriptors related to the self-association of the molecules were evaluated, but improvements to the predictive power of the models are limited; iii) average differences concerning the descriptors in this work were identified for inhibitors and non-inhibitors, having the potential to serve as guidelines to select potentially inhibitive molecular systems. This work demonstrates that ML can significantly accelerate research in the field by serving as a tool to perform an initial virtual screen of the molecules.publishe

First evidence of paleoearthquakes along the Carboneras Fault Zone (SE Iberian Peninsula): Los Trances site

Seismogenic faults that have not produced historical large earthquakes remain unnoticed and, thus, are dangerously left out from seismic hazard analyses. The seismogenic nature of the Carboneras Fault Zone, a left-lateral strikeslip fault in the Eastern Betic Shear Zone (southeastern Spain), has not been fully explored to date in spite of having a morphological expression equivalent to the Alhama de Murcia Fault, a seismogenic fault in the same tectonic system. This study provides the first paleoseismic evidence of the seismogenic nature of the Carboneras Fault Zone, based on the analysis of 3 trenches at Los Trances site, on the northwestern edge of the La Serrata Range. Cross cutting relationships and numerical dating, based on radiocarbon, thermoluminescence and U-series, reveal a minimum of 4 paleoearthquakes: Paleoearthquake1 (the oldest) and Paleoearthquake2 took place after 133ka, Paleoearthquake3 occurred between 83–73ka and Paleoearthquake4 happened after 42.5ka (probably after 30.8ka), resulting in a maximum possible average recurrence of 33ka. This value, based on a minimum amount of paleoearthquakes, is probably overestimated, as it does not scale well with published slip-rates derived from offset channels or GPS geodetical data. The characterization of this fault as seismogenic, implies that it should be considered in the seismic hazard analyses of the SE Iberian Peninsula

Unveiling the local structure of 2-mercaptobenzothiazole intercalated in (Zn2Al) layered double hydroxides

The structure and composition of a zinc-aluminum layered double hydroxide (Zn2Al LDH) with the intercalated 2-mercaptobenzothiazole corrosion inhibitor (a.k.a. benzo[d]thiazole-2-thiol) are interpreted by means of atomistic molecular dynamics (MD) simulations. The results concerning the proportion of intercalated 2-mercaptobenzothiazole and water species in the Zn2Al LDH interlayer were correlated with experimental X-ray diffraction (XRD) and thermogravimetric analysis (TGA) data of samples obtained at pH 8.5, 10 and 11.5. While the sample synthesized at the lowest pH is almost free of contaminants, the sample obtained at the highest pH is contaminated by a small fraction of a material with intercalated OH-. The comparison of the calculated and XRD interlayer distances suggests that the most stable structure has a ratio of ~4.5 water molecules per intercalated organic species, which is higher than the ratio of ~2 typically reported in the literature. The distribution of molecules in the LDH interlayer consists of a layer of water near the hydroxides, a second layer grown over the first layer, with the 2-mercaptobenzothiazole species adopting conformations with the sulfur of the thioamide group facing the hydroxide/water layers and the 6-member ring oriented towards the middle of the interlayer. Different structural analyses were done to explain the equilibria between the different species in the interlayer space, and their molecular interactions with the LDH metal hydroxide layers.publishe

First evidence of paleoearthquakes along the Carboneras Fault Zone (SE Iberian Peninsula): Los Trances site

Seismogenic faults that have not produced historical large earthquakes remain unnoticed and, thus, are dangerously left out from seismic hazard analyses. The seismogenic nature of the Carboneras Fault Zone, a left-lateral strikeslip fault in the Eastern Betic Shear Zone (southeastern Spain), has not been fully explored to date in spite of having a morphological expression equivalent to the Alhama de Murcia Fault, a seismogenic fault in the same tectonic system. This study provides the first paleoseismic evidence of the seismogenic nature of the Carboneras Fault Zone, based on the analysis of 3 trenches at Los Trances site, on the northwestern edge of the La Serrata Range. Cross cutting relationships and numerical dating, based on radiocarbon, thermoluminescence and U-series, reveal a minimum of 4 paleoearthquakes: Paleoearthquake1 (the oldest) and Paleoearthquake2 took place after 133ka, Paleoearthquake3 occurred between 83-73ka and Paleoearthquake4 happened after 42.5ka (probably after 30.8ka), resulting in a maximum possible average recurrence of 33ka. This value, based on a minimum amount of paleoearthquakes, is probably overestimated, as it does not scale well with published slip-rates derived from offset channels or GPS geodetical data. The characterization of this fault as seismogenic, implies that it should be considered in the seismic hazard analyses of the SE Iberian Peninsula

An integrated approach to Deacon chemistry on RuO2-based catalysts

AbstractRationally designed RuO2-based Deacon catalysts can contribute to massive energy saving compared to the current electrolysis process in chemically recycling HCl to produce molecular chlorine. Here, we report on our integrated approach between state-of-the-art experiments and calculations. The aim is to understand industrial Deacon catalyst in its realistic surface state and to derive mechanistic insights into this sustainable reaction. We show that the practically relevant RuO2/SnO2 consists of two major RuO2 morphologies, namely 2–4 nm-sized particles and 1–3-ML-thick epitaxial RuO2 films attached to the SnO2 support particles. A large fraction of the small nanoparticles expose {110} and {101} facets, whereas the film grows with the same orientations, due to the preferential surface orientation of the rutile-type support. Steady-state Deacon kinetics indicate a medium-to-strong positive effect of the partial pressures of reactants and deep inhibition by both water and chlorine products. Temporal Analysis of Products and in situ Prompt Gamma Activation Analysis strongly suggest a Langmuir–Hinshelwood mechanism and that adsorbed Cl poisons the surface. Under relevant operation conditions, the reactivity is proportional to the coverage of a specific atomic oxygen species. On the extensively chlorinated surface that can be described as surface oxy-chloride, oxygen activation is the rate-determining step. DFT-based micro-kinetic modeling reproduced all experimental observations and additionally suggested that the reaction is structure sensitive. Out of the investigated models, the 2ML RuO2 film-covered SnO2 gives rise to significantly higher reactivity than the (101) surface, whereas the 1ML film seems to be inactive

CORDATA: an open data management web application to select corrosion inhibitors

The large amount of corrosion inhibition efficiencies in literature, calls for a more efficient way to organize, access and compare this information. The CORDATA open data management application (https://datacor.shinyapps.io/cordata/) can help select appropriate corrosion inhibitors for application specific challenges.publishe

First evidence of paleoearthquakes along the Carboneras Fault Zone (SE Iberian Peninsula) : Los Trances site

Seismogenic faults that have not produced historical large earthquakes remain unnoticed and, thus, are dangerously left out from seismic hazard analyses. The seismogenic nature of the Carboneras Fault Zone, a left-lateral strikeslip fault in the Eastern Betic Shear Zone (southeastern Spain), has not been fully explored to date in spite of having a morphological expression equivalent to the Alhama de Murcia Fault, a seismogenic fault in the same tectonic system. This study provides the first paleoseismic evidence of the seismogenic nature of the CarbonerasFault Zone, based on the analysis of 3 trenches at Los Trances site, on the northwestern edge of the La Serrata Range. Cross cutting relationships and numerical dating, based on radiocarbon, thermoluminescence and U-series, reveal a minimum of 4 paleoearthquakes: Paleoearthquake1 (the oldest) and Paleoearthquake2 took place after 133ka, Paleoearthquake3 occurred between 83-73ka and Paleoearthquake4 happened after 42.5ka (probably after 30.8ka), resulting in a maximum possible average recurrence of 33ka. This value, based on a minimum amount of paleoearthquakes, is probably overestimated, as it does not scale well with published slip-rates derived from offset channels or GPS geodetical data. The characterization of this fault as seismogenic, implies that it should be considered in the seismic hazard analyses of the SE Iberian Peninsula

Reversal of economic fortunes: institutions and the changing ascendancy of Barcelona and Madrid as economic hubs

This paper looks at the divergent economic trajectories of Barcelona and Madrid since Spain's transition to democracy. It highlights how Barcelona, the city that was better positioned four decades ago to emerge as the main Spanish economic hub, has lost out to Madrid. We argue that the contrasting trajectories of the two cities have less to do with the pull of Madrid as the capital of Spain, with the development of new infrastructure in the country, or with agglomeration economies, and more with institutional factors. A growing societal divide in Barcelona along economic, social, and identity lines has led to a greater breakdown of trust and to the development of strong groups with limited capacity to bridge with one another than in Madrid. This has entailed the emergence of negative externalities that have limited the economic potential for growth in Barcelona and facilitated the rise of Madrid as the main economic hub within Spain

Physics-Based Earthquake Simulations in Slow-Moving Faults: A Case Study From the Eastern Betic Shear Zone (SE Iberian Peninsula)

In regions with slow-moving faults, the incompleteness of earthquake and fault data complicates the study of seismic hazard. The instrumental and historical seismic catalogs cover a short period compared with the long-time interval between major events. Paleoseismic evidence allows us to increase the time frame of actual observations, but data is still scarce and imprecise. Physics-based earthquake simulations overcome the limitations of actual earthquake catalogs and generate long-term synthetic seismicity. The RSQSim earthquake simulator used in our study reproduces the earthquake physical processes based on a 3D fault model that contains the kinematics, the long-term slip rates and the rate-and-state friction properties of the main seismogenic sources of a region. The application of earthquake simulations to the Eastern Betic Shear Zone, a slow fault system at southeastern Spain, allows the compilation of 100 kyr-synthetic catalogs of MW > 4.0 events. Multisection earthquakes and complete ruptures of some faults in this region, preferentially on strike-slip dominant ruptures, are possible according to our simulations. The largest MW > 6.5 events are likely as a result of jumping ruptures between the Carboneras and the Palomares faults, with recurrence times of < 20,000 years; and less frequently between the Alhama de Murcia and the Los Tollos faults. A great variability of interevent times is observed between successive synthetic seismic cycles, in addition to the occurrence of complex co-ruptures between faults. Consequently, the occurrence of larger earthquakes, even MW ≥ 7.0, cannot be ruled out, contrasting with the low to moderate magnitudes recorded in the instrumental and historical earthquake catalog