Reversibility and Diffusion in Mandelythiamin Decarboxylation. Searching Dynamical Effects in Decarboxylation Reactions

Decarboxylation of mandelylthiamin in aqueous solution is analyzed by means of quantum mechanics/molecular mechanics simulations including solvent effects. The free energy profile for the decarboxylation reaction was traced, assuming equilibrium solvation, while reaction trajectories allowed us to incorporate nonequilibrium effects due to the solvent degrees of freedom as well as to evaluate the rate of the diffusion process in competition with the backward reaction. Our calculations that reproduce the experimental rate constant show that decarboxylation takes place with a non-negligible free energy barrier for the backward reaction and that diffusion of carbon dioxide is very fast compared to the chemical step. According to these findings catalysts would not act by preventing the backward reaction.GV/2012/053. ESTUDIO DEL MECANISMO DE REACCION Y DE LOS MOVIMIENTOS DINAMICOS DE LAS ENZIMAS ADN-METILTRANSFERASAS: CATALISIS Y INHIBICIO

OFDM and FBMC Performance Comparison for Multistream MIMO Systems

Postprint (published version

Tecnologías de conservación de frutos rojos basadas en residuos de eucalyptus Globulus

The environmental interest of this proposal stems from the problem of reducing unused waste from eucalyptus plantations. as well as introducing a natural and more energy efficient "eco-friendly" preservative in the food sector. In short, the project aims to convert the residue of eucalyptus leaves into a value-added raw material that can be used as a food preservative. On the one hand, the validation of a preservative product based on eucalyptus essence for its use in the red fruit food industry was proposed. In particular, for the control of the fungus Colletotrichum acutatum at the post-harvest level, in which, unfortunately, the eucalyptus extract did not show a significant effect, giving values ​​of growth speed of the fungus higher than the use of organic acids (lactic and citric). On the other hand, a technological innovation was proposed in the analysis of the performance of the extraction of essence of Eucalyptus globulus from the forests of Cantabria by different methods. The average yield of essential oil extraction was shown to be higher by the steam distillation method.El interés ambiental de la presente propuesta parte de la problemática para reducir los residuos no aprovechados de las plantaciones de eucalipto. así como también introducir en el sector de la alimentación un conservante “eco-friendly” natural y más eficiente energéticamente. En definitiva, el proyecto pretende convertir el residuo de las hojas de eucalipto en una materia prima de valor añadido que pueda ser empleado como conservante alimentario. Por un lado, se planteó la validación de un producto conservante basado en esencia de eucalipto para su uso en la industria alimentaria de frutos rojos. En particular, para el control del hongo Colletotrichum acutatum a nivel de postcosecha, en el que lamentablemente el extracto de eucalipto no mostró un efecto significativo dando valores de velocidad de crecimiento del hongo superiores al uso de ácidos orgánicos (láctico y cítrico). Por otro lado, se planteó una innovación tecnológica en el análisis del rendimiento de la extracción de esencia de Eucalyptus globulus de los bosques de Cantabria por diferentes métodos. El rendimiento promedio de extracción de aceite esencial demostró ser mayor por el método de destilación por arrastre de vapor.&nbsp

Deploying a containerized ns-3/LENA-based LTE mobile Network Service through the 5G-TRANSFORMER platform

This paper has been presented at: 2018 IEEE Conference on Network Function Virtualization and Software Defined Networks (NFV-SDN)This demo presents an ongoing prototype implementation of the Service Orchestrator (SO) building block of the 5G-TRANSFORMER (5GT) architecture. Within the 5GT-SO, we define the Service Manager (SM), which hosts the intelligence of the 5GT-SO and interacts with the other architectural blocks of the 5GT architecture through the defined APIs. The aim of defining the SM is to decouple the 5GT-SO implementation from the associated MANO platform, allowing the interoperability with other MANO platforms, hence increasing the scope of the 5GT solution. In this demo, we will show how the current ongoing implementation of the 5GT-SO, using the SM, is able to automate the orchestration of both computing and networking resources to deploy a virtualized mobile network service based on ns-3/LENA network simulator/emulator in minutes over an emulated environment consisting of a multi-point of presence infrastructure connected by a custom transport network.This work was supported by the 5G-TRANSFORMER project (H2020-761536), by MINECO grant TEC2017-88373-R (5G-REFINE) and Generalitat de Catalunya grant 2017 SGR 1195

Wireless Interface Agent for SDN mmwave multi-hop networks: design and experimental evaluation

2nd ACM Workshop on Millimeter Wave Networks and Sensing Systems (mmNets)Millimeter wave (mmwave) communications will likely be an enabler for 5G due to its multi-gigabit per second throughput capabilities. Furthermore,mmWave communications will have to be integrated in a new redesigned network required by 5G to fulfill its ambitious targets. In this paper, we present the design and implementation of a management agent for wireless devices deployed in a heterogeneous SDN wireless multi-hop research platform featuring mmwave communications for crosshauling (backhaul and fronthaul) purposes. The performance of the deployed mmwave network, based on the IEEE 802.11ad standard, is measured employing this agent. We measure the downtime in the presence of link up/down events, with obtained response times in the order of 10s-to-100s of milliseconds depending on the case. Furthermore, the TCP performance over the multi-hop 802.11ad mmwave network is also experimentally evaluated. In fact, TCP throughput up to around 800Mbps are obtained for single and multi-hop scenarios despite neighboring links using the same channel. Finally, one can also observe the impact of MTU size on TCP throughput, which may hinder the full exploitation of the mmWave link capacity when combined with other transport technologies, since the advantages of big MTUs (much bigger than the typical 1500 bytes) offered by mmwave devices may not be reaped.Thiswork was supported by MINECO grants TEC2017-88373-R (5G-REFINE), Generalitat de Catalunya grant 2017 SGR 1195, and by the 5G-TRANSFORMER project (H2020-761536)

A RE Methodology to achieve Accurate Polygon Models and NURBS Surfaces by Applying Different Data Processing Techniques

The scope of this work is to present a reverse engineering (RE) methodology to achieve accurate polygon models for 3D printing or additive manufacturing (AM) applications, as well as NURBS (Non-Uniform Rational B-Splines) surfaces for advanced machining processes. The accuracy of the 3D models generated by this RE process depends on the data acquisition system, the scanning conditions and the data processing techniques. To carry out this study, workpieces of different material and geometry were selected, using X-ray computed tomography (XRCT) and a Laser Scanner (LS) as data acquisition systems for scanning purposes. Once this is done, this work focuses on the data processing step in order to assess the accuracy of applying different processing techniques. Special attention is given to the XRCT data processing step. For that reason, the models generated from the LS point clouds processing step were utilized as a reference to perform the deviation analysis. Nonetheless, the proposed methodology could be applied for both data inputs: 2D cross-sectional images and point clouds. Finally, the target outputs of this data processing chain were evaluated due to their own reverse engineering applications, highlighting the promising future of the proposed methodology.This research was funded by the he Department of Economic Development, Sustainability and Environment of the Basque Government for funding the KK-2020/00094 (INSPECTA) research project and the Spanish Ministry of Science and Innovation for funding the ALASURF project (PID2019-109220RB-I00)

Development of energy management strategies for the sizing of a fast charging station for electric buses

The electric vehicle contributes to reduce greenhouse gases emissions and get a greater integration of renewable energy. In this context, the implementation of urban buses implies the development of new grid infrastructures in order to carry out the electricity supply required by the charging stations. In order to optimize the size of these infrastructures and to have more power capacity, this contribution proposes the design and the sizing of a fast charging station with a stationary energy storage system (ESS) installed, to supply the energy of the buses that run on one of the lines of Pamplona (Spain). In this contribution, first, the power demanded by the charging point is measured at the fast charging station located at the Public University of Navarre. Second, three energy management strategies are developed with which to use ESS. Finally, the proposed energy management strategies are simulated with the measured data obtained. The results achieved in this contribution show that with a 40 kWh ESS, the power demanded from the grid can be reduced by a whole 70%, that is, from 250 kW to 74 kW. In addition, the power contracted in the electricity rate is reduced too.The authors would like to acknowledge the support of the European Union under the H2020 project STARDUST (774094), the Spanish State Research Agency (AEI) and FEDER-UE under grants DPI2016-80641-R, DPI2016-80642-R, PID2019-111262RB-I00 and PID2019-110956RB-I00, the Government of Navarra through research project 0011-1411-2018-000029 GERA and the Public University of Navarre under project ReBMS PJUPNA1904

Growth, yield and physiology of Verticillium-inoculated pepper plants treated with ATAD and composted sewage sludge

A greenhouse experiment was conducted to investigate the impact of sanitized sewage sludges, ATAD (aerobic thermophilic autothermic digestion) and composted, on Verticillium-induced wilt in pepper plants (Capsicum annuum L. cv. Piquillo). Two doses of ATAD (15 and 30% v/v) and three of composted sludge (15, 30 and 45% v/v) were applied to a peat-based potting mix. Unamended substrate was included as control. Half of the plants were inoculated with V. dahliae, whereas the other half remained non-inoculated. Result showed that ATAD and composted sludge increased growth and yield of non-inoculated plants. V. dahliae reduced net photosynthesis (P n), mainly as a consequence of stomatal closure, 5 weeks after pathogen inoculation. The actual photosystem II efficiency was also reduced and consequently the electron transport rate (ETR). No photoinhibitory damage was observed at this time in diseased plants. At the end of the experiment, diseased plants showed lower plant biomass and fruit yield. ATAD sludge had little effect on the disease. Compost slightly alleviated Verticillium-induced wilt when applied at lower doses (15% v/v), which resulted in increased P n and ETR, and higher plant biomass and fruit yield. By contrast, higher doses of compost (45% v/v) enhanced the effect of the pathogen, which was related to the high substrate salinity in this treatment

Exploring the physical channel of diffusion-based molecular communication by simulation

Diffusion-based molecular communication is a promising bio-inspired paradigm to implement nanonetworks, i.e., the interconnection of nanomachines. The peculiarities of the physical channel in diffusion-based molecular communication require the development of novel models, architectures and protocols for this new scenario, which need to be validated by simulation. With this purpose, we present N3Sim, a simulation framework for diffusion-based molecular communication. N3Sim allows to simulate scenarios where transmitters encode the information by releasing molecules into the medium, thus varying their local concentration. N3Sim models the movement of these molecules according to Brownian dynamics, and it also takes into account their inertia and the interactions among them. Receivers decode the information by sensing the particle concentration in their neighborhood. The benefits of N3Sim are multiple: the validation of channel models for molecular communication and the evaluation of novel modulation schemes are just a few examples.Peer ReviewedPostprint (author’s final draft

Aminoacid zwitterions in solution : Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations

Glycine and alanine aminoacids chemistry in solution is explored using a hybrid three parameters density functional (B3PW91) together with a continuum model. Geometries, energies, and vibrational spectra of glycine and alanine zwitterions are studied at the B3PW91/6-31+G∗∗ level and the results compared with those obtained at the HF and MP2/6-31+G∗∗ levels. Solvents effects are incorporated by means of an ellipsoidal cavity model with a multipolar expansion (up to sixth order) of the solute’s electrostatic potential. Our results confirm the validity of the B3PW91 functional for studying aminoacid chemistry in solution. Taking into account the more favorable scaling behavior of density functional techniques with respect to correlated ab initio methods these studies could be extended to larger [email protected] ; [email protected]