Zeolite structure determination using genetic algorithms and geometry optimisation

[EN] The recently presented software zeoGAsolver is discussed, which is based on genetic algorithms, with domain-dependent crossover and selection operators that maintain the size of the population in successive iterations while improving the average fitness. Using the density, cell parameters, and symmetry (or candidate symmetries) of a zeolite sample whose resolution can not be achieved by analysis of the XRD (X-ray diffraction) data, the software attempts to locate the coordinates of the T-atoms of the zeolite unit cell employing a function of fitness' (F), which is defined through the different contributions to the penalties' (P) as F = 1/(1 + P). While testing the software to find known zeolites such as LTA (zeolite A), AEI (SSZ-39), ITW (ITQ-12) and others, the algorithm has found not only most of the target zeolites but also seven new hypothetical zeolites whose feasibility is confirmed by energetic and structural criteria.G. S. thanks the Spanish government for the provision of the Severo Ochoa (SEV 2016-0683), CTQ2015-70126-R and MAT2015-71842-P projects.Liu, X.; Valero Cubas, S.; Argente, E.; Sastre Navarro, GI. (2018). Zeolite structure determination using genetic algorithms and geometry optimisation. Faraday Discussions. 211:103-115. https://doi.org/10.1039/C8FD00035BS103115211Liu, X., Valero, S., Argente, E., Botti, V., & Sastre, G. (2015). The importance of T⋯T⋯T angles in the feasibility of zeolites. Zeitschrift für Kristallographie - Crystalline Materials, 230(5). doi:10.1515/zkri-2014-1801C. Baerlocher , L. B.McCusker and D. H.Olson , Atlas of Zeolite Framework Types , Elsevier , 6 th revised edn, 2007 , (176 structures); the web version [ www.iza-structure.org ] currently contains 232 structuresDelgado Friedrichs, O., & Huson, D. H. (1999). Tiling Space by Platonic Solids, I. Discrete & Computational Geometry, 21(2), 299-315. doi:10.1007/pl00009423Friedrichs, O. D., Dress, A. W. M., Huson, D. 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Journal of the American Chemical Society, 124(51), 15326-15335. doi:10.1021/ja020999lAbdelkafi, O., Idoumghar, L., Lepagnot, J., Paillaud, J.-L., Deroche, I., Baumes, L., & Collet, P. (2017). Using a novel parallel genetic hybrid algorithm to generate and determine new zeolite frameworks. Computers & Chemical Engineering, 98, 50-60. doi:10.1016/j.compchemeng.2016.11.036Baumes, L. A., Kruger, F., Jimenez, S., Collet, P., & Corma, A. (2011). Boosting theoretical zeolitic framework generation for the determination of new materials structures using GPU programming. Physical Chemistry Chemical Physics, 13(10), 4674. doi:10.1039/c0cp02833aX. Liu , S.Valero , E.Argente and G.Sastre ; Determining zeolite structures with a domain-dependent genetic algorithm ; Iberian Conference on Information Systems and Technologies, CISTI , 2017 , 10.23919/CISTI.2017.7976059Liu, X., Argente, E., Valero, S., & Sastre, G. (2017). Applying Genetic Algorithms in Chemical Engineering for Determining Zeolite Structures. Advances in Intelligent Systems and Computing, 34-43. doi:10.1007/978-3-319-67180-2_4Sastre, G., & Gale, J. D. (2001). ZeoTsites: a code for topological and crystallographic tetrahedral sites analysis in zeolites and zeotypes. Microporous and Mesoporous Materials, 43(1), 27-40. doi:10.1016/s1387-1811(00)00344-9Villamena, F. A. (2009). Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrrolineN-Oxide. 5. Thermodynamics and Kinetics of Unimolecular Decomposition. The Journal of Physical Chemistry A, 113(22), 6398-6403. doi:10.1021/jp902269tBermúdez, D., & Sastre, G. (2017). Calculation of pore diameters in zeolites. Theoretical Chemistry Accounts, 136(10). doi:10.1007/s00214-017-2143-6Bushuev, Y. G., & Sastre, G. (2010). Feasibility of Pure Silica Zeolites. The Journal of Physical Chemistry C, 114(45), 19157-19168. doi:10.1021/jp107296eSastre, G. (2014). 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On Si—O—Si configurations in silicates. Acta Crystallographica Section B, 34(1), 27-32. doi:10.1107/s0567740878014557Wragg, D. S., Morris, R. E., & Burton, A. W. (2008). Pure Silica Zeolite-type Frameworks: A Structural Analysis. Chemistry of Materials, 20(4), 1561-1570. doi:10.1021/cm071824jJ.-R. Hill , C. M.Freeman and L.Subramanian , Use of force fields in materials modeling , Rev. Comput. Chem. , ed. K. B. Lipkowitz and D. B. Boyd , Wiley-VCH , New York , 2000 , vol. 16 , pp. 141–216Combariza, A. F., Gomez, D. A., & Sastre, G. (2013). Simulating the properties of small pore silicazeolites using interatomic potentials. Chem. Soc. Rev., 42(1), 114-127. doi:10.1039/c2cs35243eKnott, B. C., Nimlos, C. T., Robichaud, D. J., Nimlos, M. R., Kim, S., & Gounder, R. (2017). Consideration of the Aluminum Distribution in Zeolites in Theoretical and Experimental Catalysis Research. ACS Catalysis, 8(2), 770-784. doi:10.1021/acscatal.7b03676Gale, J. D. (1997). 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Spatiotemporal distribution of paralytic shellfish poisoning (PSP) toxins in shellfish from Argentine Patagonian coast

Harmful algal blooms (HABs) have been recorded in the Chubut Province, Argentina, since 1980, mainly associated with the occurrence of paralytic shellfish poisoning (PSP) toxins produced by dinoflagellates of the genus Alexandrium. PSP events in this area impact on fisheries management and are also responsible for severe human intoxications by contaminated shellfish. Within the framework of a HAB monitoring program carried out at several coastal sites along the Chubut Province, we analyzed spatiotemporal patterns of PSP toxicity in shellfish during 2000–2011. The highest frequency of mouse bioassays exceeding the regulatory limit for human consumption was detected in spring and summer, with average values of up to 70% and 50%, respectively. By contrast, a lower percentage of positive bioassays (2–8%) or no toxicity at all was usually detected during autumn and winter. The most intense PSP events were usually observed between November and January, with values of up to 4,000 μg STX eq 100 g1 , and showed a marked interannual variability both in their magnitude and location. In addition, a severe PSP outbreak was recorded during autumn, 2009, at Camarones Bay, with toxicity values of up to 14,000 μg STX eq 100 g1 . The scallop Aequipecten tehuelchus showed significantly higher toxicity values compared to other shellfish species in SJG and SMG, suggesting a lower detoxification capacity. Our results contribute to the understanding of HABs dynamics on the Argentine Patagonian coast.Facultad de Ciencias Naturales y Muse

Resultados de un programa de oxígenoterapia hiperbárica para el tratamiento de Úlceras arteriales

La Enfermedad Arterial Oclusiva Crónica (EAOC), es una entidad de sensibles impactos, dado que en sus mecanismos fisiopatológicos se genera una isquemia e hipoxia, que desvitalizan elementos tisulares dando paso a alteraciones integumentarias con aparición de úlceras de difícil manejo que se pueden sobreinfectar e incluso generar la amputación de extremidades. No siendo frecuente que en los tratamientos clínicos se dé la aplicación de oxígenoterapia hiperbárica, que podría reversar los mecanismos de alteraciones fisiopatológicas. Este trabajo corresponde a un estudio transversal desarrollado en la Unidad de Medicina Hiperbárica del Hospital Militar Central. Que contó con cuarenta y cinco pacientes intervenidos entre los años de 2004 a 2008.que presentaron úlceras arteriales arteriales. Los pacientes tenían una edad media de 68 años, habiendo recibido el 50% de ellos, un número de 20 sesiones, con una presión de 1.5 atmosferas en el 50% de los casos, lográndose una satisfactoria evolución de sus compromisos en el 77.7% de los casos (n=35, error estándar=0.03)

Aceite de oliva: El mercado mundial y el desempeño comercial de la Argentina

La olivicultura ocupa aproximadamente 100.000 hectáreas en Argentina y se ha convertido en un sector productivo relevante para varias regiones netamente agroindustriales. El avance de la industria productora de aceite de oliva y su particular dependencia respecto al mercado externo motivan el presente trabajo. El objetivo de este estudio ha sido describir la evolución del mercado mundial de aceite de oliva y evaluar la competitividad del sector para el caso de la Argentina. Los principales resultados son: primero, que el producto argentino se ha posicionado en el mercado internacional a pesar de haber presentado problemas de competitividad; y, segundo, en el actual escenario post-crisis se podría seguir ganando mercado impulsado por una demanda mundial en recuperación y orientando la producción hacia destinos relativamente más dinámicos.Olive cultivation covers approximately 100.000 hectares in Argentina and has become an important manufacturing sector in various purely agro-industrial regions of this country. The progress of olive oil industry and its particular dependence on foreign markets give rise to this article. The main objective was to describe the evolution of world olive oil market, and evaluate the sector’s competitiveness in the country. The main results are: first of all, that the Argentine product is positioned in the international market, despite having submitted competitiveness problems; and secondly, in the current post-crisis scenario, it could continue gaining market driven by a recovery in global demand and directing production towards relatively more dynamic destinations.La culture de l’olivier occupe environ 100.000 hectares en l’Argentine et est devenu un important secteur manufacturier agro-industriel dans des différentes régions. L’avance de la production de l’industrie d’huile d’olive et sa dépendance particulière vis-à-vis des marchés étrangers a motivé la réalisation de cette recherche. L’objectif de cet article est de décrire l’évolution du marché de l’huile d’olive dans le monde et d’évaluer la compétitivité de la production argentine de ce produit. Les principaux résultats sont, d’abord, que l’huile d’olive argentine est positionnée sur le marché international malgré avoir présenté des problèmes de compétitivité. Deuxièmement, dans le scénario post-crise actuelle, il pourrait continuer à gagner des parts de marchés, entraîné par une reprise de la demande mondiale du produit et par l‘orientation de la production vers des destinations relativement plus dynamiques.O cultivo da oliveira abrange cerca de 100.000 hectares na Argentina e tornou-se um sector importante de fabricação em várias regiões puramente agroindustriais. O progresso da indústria de azeite de oliva e sua dependência em particular em mercados estrangeiros dão origem a este artigo. O objetivo foi descrever a evolução do mercado mundial do azeite e avaliar a competitividade do sector. Os principais resultados são , em primeiro lugar, que o produto argentino está posicionada no mercado internacional, apesar de ter apresentado problemas de competitividade. Em segundo lugar, no atual cenário pós-crise, poderia continuar ganhando mercado impulsionado por uma recuperação na demanda global e direcionando a produção para destinos relativamente mais dinâmicos.Fil: Picardi de Sastre, Marta Susana. Universidad Nacional del Sur. Observatorio de Políticas Públicas para la Agroindustria y el Desarrollo; ArgentinaFil: González, Germán Héctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Investigaciones Económicas y Sociales del Sur. Universidad Nacional del Sur. Departamento de Economía. Instituto de Investigaciones Económicas y Sociales del Sur; ArgentinaFil: Valls, Leticia. Universidad Nacional del Sur; Argentin

Synergistically enhance confined diffusion by continuum intersecting channels in zeolites

In separation and catalysis applications, adsorption and diffusion are normally considered mutually exclusive. That is, rapid diffusion is generally accompanied by weak adsorption and vice versa. In this work, we analyze the anomalous loading-dependent mechanism of p-xylene diffusion in a newly developed zeolite called SCM-15. The obtained results demonstrate that the unique system of “continuum intersecting channels” (i.e., channels made of fused cavities) plays a key role in the diffusion process for the molecule-selective pathways. At low pressure, the presence of strong adsorption sites and intersections that provide space for molecule rotation facilitates the diffusion of p-xylene along the Z direction. Upon increasing the molecular uptake, the adsorbates move faster along the X direction because of the effect of continuum intersections in reducing the diffusion barriers and thus maintaining the large diffusion coefficient of the diffusing compound. This mechanism synergistically improves the diffusion in zeolites with continuum intersecting channels.This work was supported by the National Natural Science Foundation of China (nos. 22032005, 21902180, 21802164, 21991092, 21991090, 22002174, and 91645112), the Natural Science Foundation of Hubei Province of China (2018CFA009), the Key Research Program of Frontier Sciences (CAS no. QYZDB-SSW-SLH026), Sinopec Corp. (417012-4), and the CAS Interdisciplinary Innovation Team (grant no. JCTD-2018-10). G.S. thanks the MICINN of Spain for funding through projects RTI2018-101784-B-I00, RTI2018-101033-B-I00, and SEV-2016-0683

Thermal resistance effect on anomalous diffusion of molecules under confinement

Diffusion is generally faster at higher temperatures. Here, a counterintuitive behavior is observed in that the movement of long-chain molecules slows as the temperature increases under confinement. This report confirms that this anomalous diffusion is caused by the “thermal resistance effect,” in which the diffusion resistance of linear-chain molecules is equivalent to that with branched-chain configurations at high temperature. It then restrains the molecular transportation in the nanoscale channels, as further confirmed by zero length column experiments. This work enriches our understanding of the anomalous diffusion family and provides fundamental insights into the mechanism inside confined systems.This work is supported by the National NaturalScience Foundation of China (22032005, 21902180, 21802164, 21991092,21991090, 22002174 and 91645112), and the Natural Science Foundation ofHubei Province of China (2018CFA009), the Key Research Program of FrontierSciences, Chinese Academy of Sciences (QYZDB-SSW-SLH026), and SinopecCorp. (417012-4). We are grateful to the Shenzhen Cloud Computing Centerfor their support in computing facilities.Peer reviewe

Spatiotemporal distribution of paralytic shellfish poisoning (PSP) toxins in shellfish from Argentine Patagonian coast

Harmful algal blooms (HABs) have been recorded in the Chubut Province, Argentina, since 1980, mainly associated with the occurrence of paralytic shellfish poisoning (PSP) toxins produced by dinoflagellates of the genus Alexandrium. PSP events in this area impact on fisheries management and are also responsible for severe human intoxications by contaminated shellfish. Within the framework of a HAB monitoring program carried out at several coastal sites along the Chubut Province, we analyzed spatiotemporal patterns of PSP toxicity in shellfish during 2000–2011. The highest frequency of mouse bioassays exceeding the regulatory limit for human consumption was detected in spring and summer, with average values of up to 70% and 50%, respectively. By contrast, a lower percentage of positive bioassays (2–8%) or no toxicity at all was usually detected during autumn and winter. The most intense PSP events were usually observed between November and January, with values of up to 4,000 μg STX eq 100 g1 , and showed a marked interannual variability both in their magnitude and location. In addition, a severe PSP outbreak was recorded during autumn, 2009, at Camarones Bay, with toxicity values of up to 14,000 μg STX eq 100 g1 . The scallop Aequipecten tehuelchus showed significantly higher toxicity values compared to other shellfish species in SJG and SMG, suggesting a lower detoxification capacity. Our results contribute to the understanding of HABs dynamics on the Argentine Patagonian coast.Facultad de Ciencias Naturales y Muse

Synthesis of the Ti-Silicate Form of BEC Polymorph of B-Zeolite Assisted by Molecular Modeling

This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://doi.org/10.1021/jp805400u Published Work, see http://pubs.acs.org/page/policy/articlesonrequest/index.html[EN] The K(+) free pure silica form of polymorph C (BEC) of beta-zeolite has been synthesized with a cationic organic structure directing agent (SDA) that was predicted best, out of a series of nine potentials, by means of modeling techniques. On the bases of this synthesis method, the Ti-BEC zeolite has been obtained which owing to the pore topology and dimensions shows a higher epoxidation activity than the Ti-beta-polymorph either with H(2)O(2) or organic peroxides as oxidants.The authors thank the CICYT for financial support (Project MAT 2006-14274-CO2-01). G.S. thanks "Centro de Calculo de la Universidad Politecnica de Valencia" for the use of their computational facilities. M.M. and P.S. thank ITQ for a scholarship. We also thank intramural project CRENATUM.Moliner Marin, M.; Serna Merino, PM.; Cantin Sanz, A.; Sastre Navarro, GI.; Díaz Cabañas, MJ.; Corma Canós, A. (2008). Synthesis of the Ti-Silicate Form of BEC Polymorph of B-Zeolite Assisted by Molecular Modeling. The Journal of Physical Chemistry C. 112(49):19547-19554. https://doi.org/10.1021/jp805400uS19547195541124

A Career in Catalysis: Avelino Corma

As one of the most influential scientists in the field of heterogeneous catalysis and materials science, Prof. Avelino Corma has made significant contributions in many diverse fields, spanning over solid catalysts for petrochemistry, solid catalysts for production of fine chemicals, synthesis of microporous and mesoporous materials, development of inorganic-organic hybrid materials, supported metal catalysts (from isolated metal atoms to nanoclusters and nanoparticles) and photochemistry with solid materials. These experimental approaches are complemented with characterization of solid materials with advanced spectroscopy and microscopy techniques as well as theoretical calculations/modeling. The aim of this Account is to overview Avelino's distinguished scientific career and highlight the most remarkable achievements made in his research activities during >40 years. We attempt to show the evolution of Avelino's research topics in his group throughout his career and the approaches that Avelino has chosen to tackle the challenges encountered. The research paradigm developed by Avelino and his team can be inspiring to the researchers in the field of materials science who are striving to translate the knowledge generated in fundamental studies into practical applications for addressing the new scientific challenges encountered in building a sustainable world