Quantum Materials Discovery by Combining Chemical and Physical Design Principles

Abstract: Exploratory quantum materials discovery remains crucial to progress in material science. Due to the grand challenges that we are facing in predicting these materials and their properties from scratch, chemical design principles remain a key ingredient for the discovery of new materials. Chemical heuristics, structure, bonding, as well as global and local symmetries are at the very foundation of materials properties. In this regard, in this research, we aim to identify functional materials by composition-structure-property understanding. Materials discovery consists of a subset of methods and design principles that go hand in hand until a desired material or property is realized. However, materials synthesis is still far from a rational design approach. Rather, materials, and especially metastable materials, have to be accessed and synthesized in an exploratory, laboratory-intensive fashion. At the same time, quantum materials discovery is a vibrant highly active field of research that has seen various leaps of progress in recent years, and that holds the promise for many more in the coming years. Here, we lay out how we are discovering new materials and new materials physics in our and other chemical physics, or physical chemistry research groups, and how chemistry and chemical synthesis play a crucial role in this process.

Good-bye email, welcome Slack

[EN] Email is the standard in communication with university students; as a one-to-one communication device, students repeat their doubts along multiple messages, multiplying the teacher's work and preventing the participation and learning of other students. The topic forums on virtual campuses allow better a management of doubts but require the active participation of all the students to achieve a final outcome. We propose to abandon the email and traditional forums of the campuses and enter tools with a higher professional profile to manage communication with the students. The results of this first experience, carried out with more than 90 postgraduate students, encourage its mass employment in both undergraduate and postgraduate. The survey conducted over 102 students in three different subjects of two different MSc shows how Slack, the tool we used, has been highly valued, with differences depending on the studies but neither on the gender nor on the intensity of use of the social networks.Lopez-Zafra, JM.; De Paz-Cobo, S.; Queralt Sánchez, RA. (2020). Good-bye email, welcome Slack. En 6th International Conference on Higher Education Advances (HEAd'20). Editorial Universitat Politècnica de València. (30-05-2020):635-642. https://doi.org/10.4995/HEAd20.2020.11119OCS63564230-05-202

Análisis de la superficie de cultivo para la producción de bioplásticos

El presente trabajo establece el potencial de mercado de los Bioplásticos (BPL), en tres escenarios: Escenario CB (crecimiento bajo), Escenario CM (crecimiento medio) y Escenario CR (crecimiento rápido). El objetivo final es Obtener las superficies de cultivo necesarias para satisfacer la demanda de las empresas productoras de BPL, según los tres escenarios. Las regiones geográficas estudiadas son: La Unión Europea (UE-27), Estados Unidos (EE.UU) y la región de Asia-Pacífico, entendiéndose, que esta última región comprende la parte del Centro, Este y Sur de Asia, además de Australia y Nueva Zelanda. Son las principales zonas donde se encuentran las empresas productoras de los BPL estudiados. Más del 95% de los BPL son elaborados en estas regiones. Se han realizado tres proyecciones para los años 2010, 2015 y 2020

Barrier potential for laser written graphitic wires in diamond

Diamond substrates supporting an internal array of conductive graphitic wires inscribed by a femtosecond pulse laser, are useful for the detection of ionising radiation in a range of applications. Various parameters involved in the laser fabrication process were investigated in this paper to understand their impact on the electrical properties of the wires. The study revealed an effect, whereby the wires exhibit insulating behaviour until a barrier potential is overcome. When high enough voltages are applied, the wires display ohmic behaviour. The magnitude of the barrier potential, which in some cases exceeds 300 V, is shown to be strongly dependent on the laser fabrication parameters. Through process optimisation, the potential barrier may be minimised and effectively removed, coinciding with reduced values of the wire resistance

Customized Smart Andon System to Improve the Efficiency of Industrial Departments

35-37A customized industrial system to realize the supporting requests in manufacturing lines with detailed statistical information is presented. Also called customized smart Andon system. The system is based on a software and hardware design customized for particular industry needs according to the internal organizational structure. The results of the projection are that Andon system permits an important reduction of the time required for attending and finishing whatever problem in the manufacturing line

Fast determination of thiacloprid by photoinduced chemiluminescence

This paper was published in Applied Spectroscopy and is made available as an electronic reprint with the permission of OSA. The paper can be found at the following URL on the OSA website: http://www.opticsinfobase.org/as/abstract.cfm?URI=as-68-6-642. Systematic or multiple reproduction or distribution to multiple locations via electronic or other means is prohibited and is subject to penalties under law.A new and sensitive application of the chemiluminescence detection has been developed for the determination of the pesticide thiacloprid in water. It was based on the on-line photoreaction of thiacloprid in basic medium, with quinine acting as sensitizer of the chemiluminescent response; Cerium (IV) in sulfuric acid medium was used as oxidant. A high automation and reproducibility was provided by a flow injection analysis (FIA) manifold. The validation of the method was performed in terms of selectivity, linearity, LOD, precision and accuracy. Liquid chromatography with UV detection was used as reference for mineral, tap, ground and spring water samples. The proposed method is fast (throughput of 130 h-1), sensitive (LOD of 0.8 ng mL-1 without preconcentration steps and 0.08 ng mL-1 with solid phase extraction (SPE)), low-cost and possible to couple with separative methods for the simultaneous determination of other pesticides. The enhanced chemiluminescence intensity was linear with thiacloprid concentration over the (2-80) and (80-800) ng mL-1 ranges. A possible reaction mechanism is also discussed.The authors thank the Ministerio de Educacion y Ciencia of Spain and the Fondo Europeo de Desarrollo Regional for financial support, Project CTM2006-11991.Catalá Icardo, M.; López Paz, JL.; Pérez Plancha, LM. (2014). Fast determination of thiacloprid by photoinduced chemiluminescence. Applied Spectroscopy. 68(6):642-648. https://doi.org/10.1366/13-07330S642648686Tomizawa, M., & Casida, J. E. (2005). 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On-Line Monitoring Imidacloprid and Thiacloprid in Celery Juice Using Quartz Crystal Microbalance. Analytical Chemistry, 81(2), 527-532. doi:10.1021/ac801786aGámiz-Gracia, L., Garcı́a-Campaña, A. M., Soto-Chinchilla, J. J., Huertas-Pérez, J. F., & González-Casado, A. (2005). Analysis of pesticides by chemiluminescence detection in the liquid phase. TrAC Trends in Analytical Chemistry, 24(11), 927-942. doi:10.1016/j.trac.2005.05.009Roda, A., & Guardigli, M. (2011). Analytical chemiluminescence and bioluminescence: latest achievements and new horizons. Analytical and Bioanalytical Chemistry, 402(1), 69-76. doi:10.1007/s00216-011-5455-8Du, J., & Li, H. (2010). Sensitive Chemiluminescence Determination of Thirteen Cephalosporin Antibiotics with Luminol—Copper(II) Reaction. Applied Spectroscopy, 64(10), 1154-1159. doi:10.1366/000370210792973613Li, Y., Li, Y., & Yang, Y. (2011). 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Structural Phase Transition and Superconductivity in 2H-BaGaGe with Buckled Honeycomb Layers

We report on the structural and superconducting properties of the intermetallic compound BaGaGe. We find that this material undergoes a structural second-order phase transition from the distorted AlB$_2$-type structure (1H, $a$ = 4.3254(2) \r{A}, $c$ = 5.1078(3) \r{A}, P6/mmm) into the CaIn$_2$-type structure (2H, $a$ = 4.3087(3) \r{A}, $c$ = 10.2117(6) \r{A}, P6$_3$/mmc) at a transition temperature of $T_{\rm S}$ = 253 K. We find that the structural phase-transition corresponds to a coherent buckling of the honeycomb layers, which we can interpret as a disorder-to-order transition of the atoms located within this layer. We show that the 2H-BaGaGe phase becomes superconducting at a critical temperature of $T_{\rm c}$ = 2.1 K. The bulk nature of the superconductivity in 2H-BaGaGe is confirmed by means of specific heat measurements, where we determine a value of $\Delta C$/$\gamma T_{\rm c}$ = 1.59, which is close to the expected BCS value in the weak coupling limit