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Machine-learned interatomic poten.ials by active learning:amorphous and liquid hafnium dioxide

npj Computational Materials 2020年第1期6卷 803-810页

作者： ganesh Sivaraman Anand narayanan Krishnamoorthy Matthias Baur Christian Holm marius stan.gábor csán.i Chris Benmore Álvaro Vázquez-Mayagoitia Leadership Computing Facility Argonne National LaboratoryArgonneIL 60439USA institute for Computational Physics Universität StuttgartAllmandring 3Stuttgart 70569Germany Helmholtz-institute Münster:ionics in Energy Storage(iEK-12) Forschungszentrum Jülich GmbHCorrensstrasse 46Münster 48149Germany Applied Materials Division Argonne National LaboratoryArgonneIL 60439USA Department of En.ineering University of CambridgeTrumpington StreetCambridge CB21PZUK X-ray Science Division Argonne National LaboratoryArgonneIL 60439USA Computational Science Division Argonne National LaboratoryArgonneIL 60439USA

We propose an active learning scheme for automatically sampling a minimum number of uncorrelated con.igurations for fitting the gaussian Approximation Poten.ial(gAP).Our active learning scheme con.ists of an unsupervised machine learning(ML)scheme coupled with a Bayesian optimization technique that evaluates the gAP *** apply this scheme to a Hafnium dioxide(HfO2)dataset generated from a“melt-quench”ab initio molecular dynamics(AiMD)*** results show that the active learning scheme,with no prior knowledge of the dataset,is able to extract a con.iguration that reaches the required energy fit ***,molecular dynamics(MD)simulations performed using this active learned gAP model on 6144 atom systems of amorphous and liquid state elucidate the structural properties of HfO2 with near ab initio precision and quench rates(i.e.,1.0 K/ps)not accessible via *** melt and amorphous X-ray structural factors generated from our simulation are in good agreement with *** addition,the calculated diffusion constants are in good agreement with previous ab initio studies.

关键词： amorphous dioxide scheme

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A review:applications of the phase field method in predicting microstructure and property evolution of irradiated nuclear materials

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npj Computational Materials 2017年第1期3卷 333-349页

作者： Yulan Li Shenyang Hu Xin Sun marius stan Pacific northwest national Laboratory 902 Battelle BoulevardRichlandWA 99352USA Argonne national Laboratory 9700 South Cass AvenueLemontIL 60439USA

Complex microstructure changes occur in nuclear fuel and structural materials due to the extreme en.ironments of intense irradiation and high *** paper evaluates the role of the phase field method in predicting the microstructure evolution of irradiated nuclear materials and the impact on their mechanical,thermal,and magnetic *** paper starts with an overview of the important physical mechanisms of defect evolution and the significant gaps in simulating microstructure evolution.in.irradiated nuclear ***,the phase field method is introduced as a powerful and predictive tool and its applications to microstructure and property evolution.in.irradiated nuclear materials are *** review shows that(1)Phase field models can correctly describe important phenomena such as spatial-dependent generation,migration,and recombination of defects,radiation.induced dissolution,the Soret effect,strong interfacial energy anisotropy,and elastic interaction;(2)The phase field method can qualitatively and quan.itatively simulate two-dimen.ional and three-dimen.ional microstructure evolution.including radiation.induced segregation,second phase nucleation,void migration,void and gas bubble superlattice formation.interstitial loop evolution,hydrate formation,and grain growth,and(3)The Phase field method correctly predicts the relationships between microstructures and *** final section.is dedicated to a discussion of the strengths and limitations of the phase field method,as applied to irradiation effects in nuclear materials.

关键词： properties irradiated phase

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Highly luminescent europium and terbium complexes based on succinimide and n-hydroxysuccinimide

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Journal of Rare Earths 2012年第5期30卷 401-407页

作者： Corneliu Sergiu stan ioan Rosca Daniel Sutiman marius Sebastian Secula Faculty of Chemical En.ineering and En.ironmental Protection Gheorghe Asachi Technical University of Iasi73 D.Mangeron700050IasiRomania

The preparation of two highly luminescent europium（ill） and terbium（ill） complexes with succinimide （Si） and n-hydroxysuccinimide （nHSi） were reported, which were further investigated through elemental chemical analysis, thermal analysis, FT-iR, powder X-ray diffraction, SEM and fluorescence spectroscopy. Data collected through these analysis revealed the formation of the Eu（iii） and Th（iii） complexes with the above men.ioned ligands at a metal to ligand （M：L） molar ratio of 1：3. interesting conclusions regarding the effi- cient sen.itization through the coordination site of the lanthanide luminescent centers were retained from the photoluminescent spectra inves- tigation. Strong luminescence emission was observed in case of Eu（iii）-Si and Tb（iii）-nHSi complexes while the correspon.ing Eu（iii）-nHSi and Tb（iii）-Si complexes exhibited no photo luminescent properties. newly obtained luminescent lanthanide complexes may be of particular interest for various applications in optoelectronics.

关键词： lanthanide complex succinimide n-hydroxysuccinimide luminescence rare earths

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The influence of metabolic imbalances and oxidative stress on the outcome of critically ill polytrauma patients: a review

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Burns & Trauma 2017年第1期5卷 17-23页

作者： Alexandru Florin Rogobete Dorel Sandesc marius Papurica Emil Robert Stoicescu Sonia Elena Popovici Lavinia Melania Bratu Corina Vernic Adriana Mariana Sas Adrian Tudor stan Ovidiu Horea Bedreag Faculty of Medicine Victor Babes University of Medicine and PharmacyStr.Eftimie Murgu Nr.2Timisoara300041TimisRomania Clinic of Anaesthesia and inten.ive Care Emergency County Hospital“PiusBrinzeu”Bd.Liviu Rebreanu Nr.156Timisoara300736TimisRomania

The critically ill polytrauma patient presents with a series of associated pathophysiologies secondary to the traumatic injuries. The most important include systemic inflammatory response syndrome (SiRS), sepsis, oxidative stress (OS), metabolic disorders, and finally multiple organ dysfunction syndrome (MODS) and death. The poor outcome of these patients is related to the association of the aforemen.ioned pathologies. The nutrition of the critically ill polytrauma patient is a distinct challenge because of the rapid changes in terms of energetic needs associated with hypermetabolism, sepsis, SiRS, and OS. Moreover, it has been proven that inadequate nutrition can prolong the time spent on a mechanical ven.ilator and the length of stay in an.inten.ive care unit (iCU). A series of mathematical equations can predict the energy expen.iture (EE), but they have disadvantages, such as the fact that they cannot predict the EE accurately in the case of patients with hypermetabolism. in.irect calorimetry (iC) is another method used for evaluating and monitoring the energy status of critically ill patients. in this update paper, we present a series of pathophysiological aspects associated with the metabolic disaster affecting the critically ill polytrauma patient. Furthermore, we present different non.invasive monitoring methods that could help the inten.ive care physician.in the adequate management of this type of patient.

关键词： Critically ill Energy expen.iture in.irect calorimetry Metabolic disaster Oxidative stress Overfeeding Underfeeding Polytrauma

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三角洲的塑容与修复所有故事都远没到结束的时候

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环球人文地理 2024年第21期 38-47页

作者： Phebe Calin stan marius Burcea Design.ics nora nataliia ondrejprosicky Francescodemarco grebnerFotografie VOLODYMYR KUCHEREnKO 摄图·新视界

多瑙河将三角洲切割成无数漂浮的小岛，它们雕塑着三角洲的面容，收容数以万计的生物。然而，在人们试图将这些土地变成农田后，三角洲似乎发出了“抗议”。开发与保护，到底哪一项决策才是正确的？

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