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Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies

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npj Computational Materials 2021年第1期7卷 1552-1561页

作者： Marcin Krynski mariana Rossi Fritz Haber Institute of the Max Planck Society Faradayweg 4-614195 BerlinGermany Faculty of Physics Warsaw University of TechnologyKoszykowa 7500-662 WarsawPoland MPI for the Structure and Dynamics of Matter Luruper Chaussee 14922765 HamburgGermany

We present a method to accurately predict the Helmholtz harmonic free energies of molecular crystals in high-throughput *** is achieved by devising a computationally efficient framework that employs a Gaussian Process Regression model based on local atomic *** cost to train the model with ab initio potentials is reduced by starting the optimization of the framework parameters,as well as the training and validation sets,with an empirical *** is then transferred to train the model based on density-functional theory potentials,including *** benchmarked our framework on a set of 444 hydrocarbon crystal structures,comprising 38 polymorphs and 406 crystal structures either measured in different conditions or derived from these *** performance and high prediction accuracy,with mean absolute deviation below 0.04 kJ mol^(−1) per atom at 300 K is achieved by training on as little as 60 crystal ***,we demonstrate the predictive efficiency and accuracy of the developed framework by successfully calculating the thermal lattice expansion of aromatic hydrocarbon crystals within the quasi-harmonic approximation,and predict how lattice expansion affects the polymorph stability ranking.

关键词： harmonic crystal Gaussian

Response of bioaerosol cells to photocatalytic inactivation with ZnO and TiO_(2)impregnated onto Perlite and Poraver carriers

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Frontiers of Environmental Science & Engineering 2021年第3期15卷 137-149页

作者： mariana Valdez-Castillo Sonia Arriaga Environmental Science Department Institute for Scientific and Technological Research of San Luis PotosiIPICYT.Camino Presa San Jose 2055Lomas 4a SeccionCP 78216San Luis PotosiMexico

Bioaerosols are airborne microorganisms that cause infectious sickness,respiratory and chronic health *** have become a latent threat,particularly in indoor *** is a promising process to inactivate completely bioaerosols from ***,in systems treating a continuous air flow,catalysts can be partially lost in the gaseous *** avoid such phenomenon,supporting materials can be used to fix *** the present work,four photocatalytic systems using Perlite or Poraver glass beads impregnated with ZnO or TiO_(2)were *** inactivation mechanism of bioaerosols and the cytotoxic effect of the catalysts to^bioaeros^ls were *** plug flow photocatalytic reactor treated a bioaerosol flow of 460×10^(6)cells/m^(3)_(air)with a residence time of 5.7 *** Cytometry(FC)was used to quantify and characterize bioaerosols in terms of dead,injured and live *** most efficient system was ZnO/Perlite with 72%inactivation of bioaerosols,maintaining such inactivation during 7.5 h due to the higher water retention capacity of Perlite(2.8 mL/gpcriite)in comparison with Poraver(1.5 mL/gperiite).However,a global balance showed that Ti0_(2)/Poraver system triggered the highest level of cytotoxicity to bioaerosols retained on the support after 96 h with 95%of dead *** and FC analyses showed that the mechanism of inactivation with ZnO was based on membrane damage,morphological cell changes and cell lysis;whereas only membrane damage and cell lysis were involved with Ti0_(2).Overall,results highlighted that photocatalytic technologies can completely inactivate bioaerosols in indoor environments.

关键词： Immobilized catalysts Continuous flow Photocatalysis Bioaerosols Cytotoxicity Inactivation mechanism

How behavioral plasticity enables foraging under changing environmental conditions in the social wasp Vespula germanica (Hymenoptera: Vespidae)

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Insect Science 2021年第1期28卷 231-237页

作者： Sabrina Moreyra mariana Lozada Laboratorio Ecotono.Instituto de Investigaciones en Biodiversidad y Medio Ambiente(INIBIOMA)—CONICET—Universidad Nacional del Comahue QuintralBarilocheArgentina

The foraging strategy at abundant resources of the social wasp Vespula germanica includes scanning in the direction of the nest while memorizing resource-specific landmarks and contextual *** the present study,we sought to explore wasps'behavioral plasticity on foraging trips to resources whose location and composition changed after a single *** evaluated how contextual modifications of food displacement and replacements 60 cm apart from the original site,affect re-orientation for re-finding previously memorized food *** results showed that wasps detected and collected the resource faster when more changes were introduced on the following *** returning foragers discovered several modifications on both the location and the kind of resource,they collected food more rapidly from the displaced dish,than if only a single parameter in the environment had been *** findings illustrate the grade of behavioral plasticity in *** while foraging on abundant resources,which may contribute to the understanding of the prodigious invasive success of this species in anthropized environments.

关键词： behavioral plasticity environmental conditions foraging invasive insects learning social wasps

Foraging behavior related to habitat characteristics in the invasive wasp Vespula germanica

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Insect Science 2007年第5期14卷 383-388页

作者： PAOLA D'ADAMO mariana LOZADA Laboratorio Ecotono Universidad Nacional del Comahue Bariloche Argentina

When foraging on carrion resources, the wasp Vespula germanica usually makes repeated visits to the feeding site until depleting the resource. In the present study we analyzed how environmental cues affect wasps＇ behavior when re-locating a protein food source. We studied this behavior in two different natural habitats： closed and open habitats. As closed habitats have more references to orient wasps to the feeding site than open habitats, we hypothesized that they would return to the foraging site more frequently in closed habitats than in open ones. We tested this hypothesis by studying wasp behavior in three different natural habitat conditions：（i） closed habitats, （ii） open habitats, and （iii） open habitats artificially modified by adding five sticks with flagging. Experiments consisted of training individual wasps to feed from a certain array, and at the testing phase we removed food and displaced the array by 60 cm. Therefore, we recorded wasps＇ choices when returning to the training area, by counting both the wasps＇ first approaches and the number of visits to the original feeding site and the displaced array. Wasps＇ behavior while re-locating a protein food source was different if foraging at open or closed habitats. Wasps more frequently re- visited a previous feeding location when foraging in closed habitats than when foraging in open ones. Furthermore, wasps more frequently visited the displaced array than the original feeding site in all three treatments. Nevertheless, when wasps were trained in closed habitats, they returned to the original feeding site more frequently than if trained in open ones. Interestingly, when five sticks with flagging were added in open habitats, wasps responded similarly as in closed habitats without these references. The results show that foraging behavior in V. germanica seems to be different in closed and open habitats, probably associated with the existence of references that guide foragers when re-locating undepleted res

关键词： environmental cues food exploitation invasive species re-localization socialwasps Vespidae

Stable and efficient metal-biochar supported catalyst:degradation of model pollutants through sulfate radical-based advanced oxidation processes

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Biochar 2020年第3期2卷 319-328页

作者： Fermín Delgado Victoria S.Gutierrez mariana Dennehy mariana Alvarez INQUISUR Departamento de QuímicaUniversidad Nacional del SurAv.Alem 12538000 Bahía BlancaArgentina Planta Piloto de Ingeniería Química PLAPIQUI(CONICET-UNS)Camino La Carrindanga Km 78000 Bahía BlancaArgentina

This study focuses on the synthesis of metal-based biochar catalysts and their catalytic activation of peroxymonosulfate(PMS,HSO5−)for the degradation of three different wastewater model pollutants employing advanced oxidation processes(AOP).Iron,copper,and two different cobalt-based catalysts were prepared and *** catalysts were supported on a biochar obtained from the pyrolysis of woody pruning *** were characterized by C,H,and N elemental analysis,X-Ray diffraction(XRD),Fourier-transform infrared spectroscopy(FTIR),and scanning electron microscope(SEM).The metal content in each catalyst was determined by means of atomic absorption spectroscopy(AAS).The degradation reac-tions of benzoic acid(BA),catechol(C),and cinnamic acid(CA)were carried out in a lab scale batch glass reactor and were followed by UV-Visible spectroscopy(UV-Vis).A colorimetric technique was employed to verify the presence of oxidant during the reaction *** catalyst/oxidant optimal ratio was determined for the cobalt *** mineralization degree of the pollutants after the degradations was verified by means of total organic carbon(TOC)content in the residual *** 4 h of reaction,the maximum mineralization was reached when C was treated with a cobalt-based catalyst(>80%),and its stability was evaluated through successive cycles of use.

关键词： Biochar Organic pollutants Advanced oxidation processes Sulfate radicals Cobalt catalysts

Choosing among correlative, mechanistic, and hybrid models of species’ niche and distribution

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Integrative Zoology 2023年第1期18卷 93-109页

作者： Luara TOURINHO mariana M.VALE Graduate Program in Ecology Universidade Federal do Rio de JaneiroIlha do FundãoRio de JaneiroBrazil Ecology Department Universidade Federal do Rio de JaneiroIlha do FundãoRio de JaneiroBrazil

Different models are available to estimate species’niche and *** and correlative models have different underlying conceptual bases,thus generating different estimates of a species’niche and geographic *** models,which combining correlative and mechanistic approaches,are considered a promising strategy;however,no synthesis in the literature assessed their applicability for terrestrial vertebrates to allow best-choice model considering their strengths and ***,we provide a systematic review of studies that compared or integrated correlative and mechanistic models to estimate species’niche for terrestrial vertebrates under climate *** goal was to understand their conceptual,methodological,and performance differences,and the appli-cability of each *** studies we reviewed directly compared mechanistic and correlative predictions in terms of accuracy or estimated suitable area,however,without any quantitative analysis to support ***,many studies suggest that instead of comparing approaches,mechanistic and correlative methods should be integrated(hybrid models).However,we stress that the best approach is highly ***-deed,the quality and effectiveness of the prediction depends on the study’s objective,methodological design,and which type of species’niche and geographic distribution estimated are more appropriate to answer the study’s issue.

关键词： climate change ecological niche model integrative model species distribution model vertebrates

Evidence of associative blocking during foraging in the social wasp Vespula germanica

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Insect Science 2021年第4期28卷 1103-1108页

作者： Sabrina Moreyra Paola D'Adamo mariana Lozada Laboratorio Ecotono Instituto de Investigaciones en Biodiversidad y Medio Ambiente(INIBIOMA)-CONICET-Universidad Nacional del Comahue(CRUB)BarilocheArgentina

While foraging,Vespula germanica usually return to abundant food *** this relocation behavior,these wasps learn to identify contextual cues associated with food *** analyzed associative blocking in this species,that is,how an association with a conditioned stimulus(CS1)blocks subsequent learning when a novel stimulus(CS2)is added on a second foraging *** groups of wasps(A,B,and C;total 74 individual wasps)were observed while collecting meat during one or two consecutive *** group A,an environmental cue(CS1)was paired with food placed at a specific site,and on the second visit,a second cue(CS2)was added while food remained in the same *** a subsequent testing phase,CS1 was removed and the food source displaced *** then recorded the number of hovers performed over the empty dish(previously baited).Group A wasps appeared to ignore the addition of CS2 on their second visit because they performed fewer hovers over the learned *** group A,the duration of the decision-making process to finally fly toward the baited dish was shorter than when CS1 and CS2 were presented together on their first visit(group B).This is the first study to demonstrate the occurrence of associative blocking in vespids,confirming that a prior foraging experience influences subsequent food relocation in *** findings reveal that first learning episodes block further associations with novel contextual cues,contributing to understanding of complex cognitive processes involved in ***´s foraging behavior.

关键词： associative blocking foraging behavior learning prior experience social wasps

Exponential Continuous Non-Parametric Neural Identifier With Predefined Convergence Velocity

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IEEE/CAA Journal of Automatica Sinica 2022年第6期9卷 1049-1060页

作者： mariana Ballesteros Rita Q.Fuentes-Aguilar Isaac Chairez Instituto Politécnico Nacional Centro de Innovación y Desarrollo Tecnológico en Cómputo Unidad Profesional Interdisciplinaria de Biotecnología 07340Mexico CityMexico Tecnológico de Monterrey School of Engineering and SciencesZapopanJalisco 45138Mexico Department of Bioprocesses UPIBIInstituto Politécnico Nacional07340Mexico City

This paper addresses the design of an exponential function-based learning law for artificial neural networks(ANNs)with continuous *** ANN structure is used to obtain a non-parametric model of systems with uncertainties,which are described by a set of nonlinear ordinary differential *** novel adaptive algorithms with predefined exponential convergence rate adjust the weights of the *** first algorithm includes an adaptive gain depending on the identification error which accelerated the convergence of the weights and promotes a faster convergence between the states of the uncertain system and the trajectories of the neural *** second approach uses a time-dependent sigmoidal gain that forces the convergence of the identification error to an invariant set characterized by an *** generalized volume of this ellipsoid depends on the upper bounds of uncertainties,perturbations and modeling *** application of the invariant ellipsoid method yields to obtain an algorithm to reduce the volume of the convergence region for the identification *** adaptive algorithms are derived from the application of a non-standard exponential dependent function and an associated controlled Lyapunov *** examples demonstrate the improvements enforced by the algorithms introduced in this study by comparing the convergence settings concerning classical schemes with non-exponential continuous learning *** proposed identifiers overcome the results of the classical identifier achieving a faster convergence to an invariant set of smaller dimensions.

关键词： Exponential Lyapunov functions learning laws non-parametric identifier predefined convergence rate

SUSTAINABLE LIGHTING FOR HEALTHCARE FACILITIES: MORE THAN JUST LUMENS PER WATT

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Journal of Green Building 2008年第1期3卷 74-89页

作者： mariana Figueiro Lighting Research Center Rensselaer Polytechnic Institute

INTRODUCTIONSustainability is, as the name implies, a movement to ensure long-term, effi cient utilization of resources. Sustainabilitydoes not imply that resources should be restricted nor that resource utilization should be subsidized. BillMcDonough (McDonough and Braungart 2002) has described sustainability in terms of the three E’s: environment,equity, and economy. In the last quarter century the lighting industry has dramatically improved the energy effi ciency(environment “E”) and life-cycle cost of lighting (economy “E”). Much less attention has been given to the equity “E.”Lighting standards are still set primarily in terms of illuminances (lumens per square meter) and lumens per watt,both of which are based upon the implicit assumption that the value of lighting can be characterized by the *** lumen is, however, unrelated to other non-visual effects of light, such as the circadian system, and is only indirectlyrelated to our perceptual system. In particular, our current architectural practices do not adequately support themost fragile segments of the population. And no matter how much energy is conserved or how much value engineeringis applied, we are not designing or implementing sustainable lighting because we are not supporting many of thepeople in our built environments. In fact, the role of lighting as it affects human perceptual and circadian functionsis almost completely ignored in standards. Arguably, the failure to consider these two human domain functions canbe ignored in many modern applications because of the inherent fl exibility and robustness of the human species. Onesegment of construction where the equity “E” should always be more seriously considered, however, is healthcare *** applications contain our most fragile humans, and lighting has been shown, for example, to demonstrablyaffect the lives of seniors and premature infants. But there are no standards to assist architects and engineers insupporting the well-being o

关键词： supporting implies lighting