Search

Resumen del trabajo presentado en VI Congreso Nacional sobre Especies Exóticas Invasoras y I Congreso Ibérico sobre EEI (EEI 2022) celebrado en Navarra del 20 al 23 de abril de 2022., One of the objectives of LIFE INVASQUA project is to develop tools that will be more efficient the Early Warning and Rapid Response (EWRR) framework for Invasive Alien Species in the Iberian Peninsula. Horizon scanning for high-risk IAS is basic in implementing measures to reduce new invasions, developing Alert lists, and to focus effort in the species already established, for instance making a Black list. We developed a trans national horizon scanning exercise focused on inland waters of Spain and Portugal in order to provide a prioritized lists (Black list and Alert list) of aquatic IAS that may pose a threat to aquatic ecosystems and socio economic sectors in the future. We followed a step approach of existing information about IAS (Plants, Freshwater Invertebrates, Estuarine Invertebrates and Vertebrates; 127 established taxa in Black list; 90 non established taxa in Alert list) combining with an expert scoring of prioritized taxa. IAS established in the Iberian aquatic system consistently highlighted as the worst included vertebrates (e.g. Cyprinus carpio, Gambusia holbrooki, Silurus glanis), freshwater and estuarine invertebrates (e.g. Procambarus clarkii, Dreissena polymorpha, Pacifastacus leniusculus, Ficopomatus enigmaticus, Callinectes sapidus, Corbicula fluminea) and plants (e.g. Eichhornia crassipes, Azolla filiculoides, Ludwigia grandiflora). Amongst taxa not yet established (Alert list), expert pointed to Perna viridis, Hydroides dirampha, Dreissena bugensis, Procambarus fallax f. virginallis, Perccottus glenii with higher risk of invasion, ecological and socioeconomic impacts. Over 20.6% of the taxa in the preliminary black list received no votes (no prioritization) by experts, 17.8% in the innitial alert list. Our horizon scanning approach is inclusive of all-taxa, prioritizes both established and emerging biological threats across trans-national scales, and considers not only the ecological impact, but also potential direct economic consequences as well as the manageability of invasive species., This work received funds from the LIFE Programme (LIFE17 GIE/ES/000515).

Coral reef fish exhibit a large variety of behaviours crucial for fitness and survival. The cleaner wrasse Labroides dimidiatus displays cognitive abilities during interspecific interactions by providing services of ectoparasite cleaning, thus serving as a good example to understand the processes of complex social behaviour. However, little is known about the molecular underpinnings of cooperative behaviour between L. dimidiatus and a potential client fish (Acanthurus leucosternon). Therefore, we investigated the molecular mechanisms in three regions of the brain (Fore-, Mid-, and Hindbrain) during the interaction of these fishes. Here we show, using transcriptomics, that most of the transcriptional response in both species was regulated in the Hindbrain and Forebrain regions and that the interacting behaviour responses of L. dimidiatus involved immediate early gene alteration, dopaminergic and glutamatergic pathways, the expression of neurohormones (such as isotocin) and steroids (e.g. progesterone and estrogen). In contrast, in the client, fewer molecular alterations were found, mostly involving pituitary hormone responses. The particular pathways found suggested synaptic plasticity, learning and memory processes in the cleaner wrasse, while the client indicated stress relief.

The following sections are included:IntroductionBenefits of computational experimentsNanoporous materialsPore system of a materialStructure modelsThe unit cellStructure file formatsWhere can you find zeolite and MOF structural information?Periodic boundary conditions and the minimum-image conventionForce fieldsRunning a simulationUnits and conversionsOutlineStructural PropertiesEnergy landscapesCharacterization of the pore system of a materialSurface areas, pore volume and pore-size distributionsMolecular Mechanics (MM)Monte Carlo (MC) and AdsorptionBasicsNVT ensembleAdsorption: Gibbs and grand-canonical ensembleEnthalpy of adsorptionMixture adsorption simulationsIdeal Adsorbed Solution Theory (IAST)Molecular Dynamics (MD) and DiffusionNewton’s equations of motionThermo- and barostatsRadial distribution functionsDynamic correlation functionsMean-squared displacement and single component diffusionActivation energyFree energy analysis and dc-TSTSelectivityBreakthrough Simulation of Fixed-bed Separation DevicesIntroductionModeling the fixed-bedConclusionAcknowledgementsReferencesAppendix: RASPA Input for Computing Adsorption and Diffusion PropertiesIntroductionForce field files for CO2 and CH4 in zeolitespseudo atoms.def atom definition fileCO2.def molecule filemethane.def molecule filenitrogen.def molecule fileITQ-29.cif framework definition fileforce field mixing rules.def force field definition fileBlocked pocket definitionsStructural properties of ITQ-29Surface areaVoid-fractionPore-size distributionMinimization of CO2 in ITQ-29Gibbs single component adsorption of CO2 in ITQ-29 using CBMCCO2 single component adsorption using CBMCCH4 single component adsorption using CBMCMixture adsorption of CO2/CH4 in ITQ-29Mixture adsorption of CO2/CH4 in ITQ-29 using CBMCDynamical properties of CO2 and CH4 in ITQ-29MSD, VACF, and RDF of CH4 in ITQ-29 using MDFree energy profiles of CH4 in ITQ-29 at 300 K and 4 molecules per cavity

Se presenta una lista actualizada de las especies exóticas que se encuentran en etapa de establecimiento o de propagación de la invasión en aguas continentales de la península ibérica. La lista está basada en la evaluación sistemática de los datos en colaboración con un amplio equipo de expertos de España y Portugal. Esta lista de actualización es un instrumento de apoyo importante para la aplicación del Reglamento de la Unión Europea (UE) sobre las especies exóticas invasoras (EEI) y también proporciona una base objetiva para el examen de su aplicación. En última instancia, la información incluida puede utilizarse para supervisar el cumplimiento del objetivo de la Estrategia de la UE sobre diversidad biológica hasta 2030 para combatir las EEI, pero también para la aplicación de otras políticas de la UE con requisitos sobre especies exóticas, como las Directivas de Hábitats y Aves, la Directiva Marco sobre la Estrategia Marina (DMEM) y la Directiva Marco del Agua (DMA).

Ammonia is an important chemical compound used in a wide range of applications. This makes its capture, purification and recovery necessary. We combine experimental and molecular simulation techniques to identify the molecular mechanisms ruling the adsorption of ammonia in pure and high silica zeolites. To reproduce accurately the interaction between ammonia and the zeolites the development of a transferable set of Lennard-Jones parameters was needed. Adsorption isotherms were measured and also calculated using the new set of parameters for several commercial pure silica zeolites, including MFI, FAU, and LTA topologies. We found an anomalous behavior of the adsorption isotherm of ammonia in MFI, which can be explained through a monoclinic to orthorhombic structural phase transition. We also found that low concentration of extra-framework cations favors the adsorption of ammonia in these high silica zeolites. Using radial distribution functions and hydrogen bond analyses we identified ammonia clusterization as the key mechanism involved in the adsorption. Based on it, hydrophobic zeolites with large pores could be used for ammonia sequestration with lower cost than the currently used techniques., The research leading to these results has received funding from the Spanish Ministerio de Economía y Competitividad (CTQ2016-80206-P) and Ministerio de Ciencia, Innovación y Universidades (CTQ2017-92173-EXP). We thank C3UPO for the HPC support. JMVL thanks the financial support of the ERC project ZEOSEP (Ref. 779792).

The conversion of ZIF-8 into ZIF-7 via post-synthetic modification with benzimidazole has been monitored by quantifying the liberated 2-methylimidazole by chromatography. The reaction kinetics have been adjusted to the shrinking core model, providing the diffusion coefficient of bIm inside the pores and the reaction kinetic constant (2.86 × 10-7 cm2 s-1 and 1.36 × 10-4 cm s-1, respectively). A wide variety of ZIF-7/8 hybrid core-shell frameworks have been obtained during this reaction. The most promising have been characterized by SEM/TEM, TGA, N2 and CO2 adsorption, FTIR and 13C NMR, showing features of the coexistence of both phases inside the frameworks. Their structures have also been simulated, providing comparable XRD and adsorption results. The hybrid material has been used as a filler for PBI mixed matrix membranes (MMMs) applied to H2/CO2 separation, enhancing the performances of the bare PBI polymer and MMMs containing ZIF-8 or ZIF-7 as a filler, with a maximum H2 permeability value of 1921 Barrer and a H2/CO2 selectivity of 11.8.