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Machine-learned interatomic potentials 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 Csányi 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 Engineering 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 configurations for fitting the Gaussian Approximation Potential(GAP).Our active learning scheme consists 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 configuration 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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AQUAM——A Decision Support Software for Fish Farm Management

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Journal of Fisheries Science 2019年第1期1卷 1-6页

作者： Constanta Zoie Radulescu marius Radulescu National Institute for R&D in Informatics BucharestRomania Institute of Mathematical Statistics and Applied Mathematics BucharestRO 050711Romania

farm is *** software called AQUAM is dedicated to fresh water fish *** aim is to make an efficient management of resources through planning,monitoring,analysis and decision *** planning and management requires the integration of data related to ponds,fish species,fish growth,water and energy and economic *** computes farm budgets relating various costs and returns in order to determine short and long term profitability.A simulation of the profit,as a function of the fish holding density,is performed with *** data used in the simulation are from a fish farm of semi-intensive type,located in the region Danube Delta,at village Jurilovca,Tulcea county,*** fish species that were taken into account were carp and sanger.

关键词： Decision support software Fish farm Firm management Profit Fish holding density simulation

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On a Discrete Version of the Mohr-Mascheroni Theorem

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Applied Mathematics 2013年第11期4卷 11-13页

作者： marius Munteanu Laura Munteanu Department of Mathematics Computer Science and Statistics State University of New York College at Oneonta USA

We introduce a new geometric tool called n-compass and show that the famous theorem of Mascheroni and Mohr remains valid if the traditional compass is replaced by the newly introduced tool.

关键词： Mohr-Mascheroni Theorem n-Compass

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Investments of Milk Processing Capacities from Romania, through the Funds Provided by the ＂NPRD 2014-2020＂

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Journal of Agricultural Science and Technology(A) 2017年第8期7卷 577-584页

作者： Vladu marius Panzaru Radu Lucian Department of Agricultural and Forestry Technology Faculty of Agronomy University of Craiova Craiova 200421 Romania Department of Land Management Measurements and Mechanization University of Craiova Craiova 200421 Romania

In this paper, an analysis of the possibilities of development of milk processing activity was made, using as financing source the public funds provided by the Common Agricultural Policy and the distribution of the investments in Romania. All the EU member states gain 99.6 billion through the European Agricultural Fund for Rural Development, the period 2014-2020, of which Romania has received the total of 8.128 billion euros. Through the 2014-2020 National Rural Development Program （NRDP 2014-2020）, sub-measure 4.2 ＂Support for investment in processing/marketing of agricultural products＂（2014）, Romania is falling Regulation （EC） 1305/2013 in measure 4 ＂Investments in physical assets＂（2013） and contributes to increasing the value added of products on local markets and inter-professional organizations, the establishment and development of small businesses and job creation. Until now, in the milk processing sector, investments of 93,918,043 euros were made, about 50% （47,667.41 euros） of which from public funds.

关键词： Public funds investment processing milk.

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Design of a Hybrid Wind-Solar Energy System for an Agro-industrial Residential Area in Bota-Limbe, Cameroon

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Journal of Energy and Power Engineering 2019年第6期13卷 240-248页

作者： Chu Donatus Iweh Lemundem marius Department of Electrical and Electronic Engineering University of Buea Buea 63 Cameroon

This paper proposes the most feasible technical and environmentally friendly hybrid power system configuration;a stand-alone hybrid wind-solar energy system with battery storage for a residential area of an Agro-industrial Company, Cameroon Development Cooperation (CDC), with headquarters in Bota-Limbe, south west region, Cameroon. The power network of the CDC Bota-Limbe Camp amongst other camps, which accommodates plantation workers, is plagued with challenges such as reliance on grid power which is unreliable, poor power quality which endangers home appliances and a spider webbed transmission system that poses as a threat to the lives of plantation workers. This paper addresses those concerns by designing a modular hybrid solar-wind renewable energy system for the camp. Limbe is a coastal area with proven existence of wind and solar resources. It is expected that the proposed system, if adopted and well implemented, will provide huge opportunities for the CDC in several other locations in Cameroon where there is adequate supply of renewable energy resources.

关键词： Hybrid power system solar wind renewable energy resources Agro-industrial Company

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Multidimensional thermally-induced transformation of nest-structured complex Au-Fe nanoalloys towards equilibrium

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Nano Research 2022年第1期15卷 581-592页

作者： Jacob Johny Oleg Prymak marius Kamp Florent Calvo Se-Ho Kim Anna Tymoczko Ayman El-Zoka Christoph Rehbock Ulrich Schurmann Baptiste Gault Lorenz Kienle Stephan Barcikowski Technical Chemistry I and Center for Nanointegration Duisburg-Essen(CENIDE) University of Duisburg-EssenEssen 45141Germany Inorganic Chemistry and Center for Nanointegration Duisburg-Essen(CENIDE) University of Duisburg-EssenEssen 45141Germany Institute for Materials Science Synthesis and Real StructureKiel UniversityKiel 24143Germany University grenoble Alpes CNRSLiPhyGrenoble 38000France Max-Planck-Institut fur Eisenforschurtg GmbH Diisseldorf40237Germany Department of Materials Royal School of MineImperial College LondonLondon SW72AZUK

Bimetallic nanoparticles are often superior candidates for a wide range of technological and biomedical applications owing to their enhanced catalytic,optical,and magnetic properties,which are often better than their monometallic *** of their properties strongly depend on their chemical composition,crystallographic structure,and phase ***,little is known of how their crystal structure,on the nanoscale,transforms over time at elevated temperatures,even though this knowledge is highly relevant in case nanoparticles are used in,e.g.,high-temperature ***-Fe is a promising bimetallic system where the low-cost and magnetic Fe is combined with catalytically active and plasmonic ***,we report on the in s/fi;temporal evolution of the crystalline ordering in Au-Fe nanoparticles,obtained from a modern laser ablation in liquids *** in-depth analysis,complemented by dedicated atomistic simulations,includes a detailed structural characterization by X-ray diffraction and transmission electron microscopy as well as atom probe tomography to reveal elemental distributions down to a single atom *** show that the Au-Fe nanoparticles initially exhibit highly complex internal nested nanostructures with a wide range of compositions,phase distributions,and size-depended *** elevated temperature induces a diffusion-controlled recrystallization and phase merging,resulting in the formation of a single face-centered-cubic ultrastructure in contact with a body-centered cubic phase,which demonstrates the metastability of these *** these unique nanostructures with nested features could be highly attractive from a fundamental viewpoint as they could give further insights into the nanoparticle formation mechanism under non-equilibrium ***,the in situ evaluation of the crystal structure changes upon heating is potentially relevant for high-temperature process utilization of bimetallic na

关键词： nanoparticles in situ atom probe tomography diffusion recrystallization atomistic simulation

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Global Existence of Solutions of the Gierer-Meinhardt System with Mixed Boundary Conditions

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Applied Mathematics 2017年第6期8卷 857-867页

作者： Kwadwo Antwi-Fordjour marius Nkashama Department of Mathematics Earlham College Richmond IN USA Department of Mathematics University of Alabama at Birmingham Birmingham AL USA

We study the global (in time) existence of nonnegative solutions of the Gierer-Meinhardt system with mixed boundary conditions. In the research, the Robin boundary and Neumann boundary conditions were used on the activator and the inhibitor conditions respectively. Based on the priori estimates of solutions, the considerable results were obtained.

关键词： Activator-Inhibitor System Gierer-Meinhardt System Robin and Neumann Boundary Conditions Global Existence

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Ecosystem services of the Baltic Sea:An assessment and mapping perspective

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Geography and Sustainability 2020年第4期1卷 256-265页

作者： Miguel Inácio Donalda Karnauskaitė EglėBaltranaitė marius Kalinauskas Katarzyna Bogdzevič Eduardo Gomes Paulo Pereira Environmental Management Laboratory Mykolas Romeris UniversityVilniusLithuania Marine Research Institute Klaipeda UniversityKlaipedaLithuania

The Baltic Sea is essential for marine ecosystem services(MES)provision and the region’s socio-economic *** is considered one of the busiest and most polluted regional seas in *** recent years a collective effort in enforcing European and regional environmental policies and directives(*** Framework Direc-tive 2000/60/EC,2000;Marine Strategy Framework Directive 2008/56/EC,2008;Maritime Spatial Planning Directive 2014/89/EU,2014)has been carried *** Services assessment and mapping is integrated into these *** increasing number of scientific studies,projects,and other works were developed in this context,generating a vast body of *** all efforts to improve the Baltic Sea’s environmental status,the targets established were not *** is also important to analyze if current methodological approaches for assessing and mapping MES are robust enough to provide the needed *** perspective paper analyses the status of assessment and mapping *** results showed that most of the studies were focused on qualitative assessments,with limited validation and *** the number of robust and quantitative works is increasing,more are *** is vital to carry out quantitative assessments to inform decision-makers better and standardize MES practices across the Baltic Sea.

关键词： Collaborative effort Ecological modeling Marine ecosystem services Cultural Provisioning Regulating

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Carbon nanotubes as conducting support for potential Mn-oxide electrocatalysts： Influences of pre-treatment procedures

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Journal of Energy Chemistry 2016年第2期25卷 263-269页

作者： Saskia Buller marius Heise-Podleska Norbert Pfander Marc Willinger Robert Schlogl Max Planck Institute for Chemical Energy Conversion Stiftstraβe 34-36 45470 Mulheim an der Ruhr Germany Fritz Haber Institute of the Max Planck Society Famdayweg 4-6 14195 Berlin Germany

Different oxygen and nitrogen containing functional groups were created on the surface of the multiwalled carbon nanotubes. The multi-walled carbon nanotubes were treated in ultrasonic bath with sulfuric or nitric acid. Furthermore the surface texture was modified by increase of the roughness. In particular after treatment with the oxidizing nitric acid, in comparison to the H2SO4 or ultra-sonic treated samples,craters and edges are dominating the surface structures. Manganese oxide was deposited on the multiwalled carbon nanotubes by precipitation mechanism. Various manganese oxides are formed during the deposition process. The samples were characterized by elemental analysis, microscopy, thermal analysis,Raman spectroscopy, and by the zeta potential as well as X-ray diffraction measurements. It was shown that the deposited manganese oxides are stabilized rather by surface texture of the multi-walled carbon nanotubes than by created functional groups.

关键词： Multi-walled carbon nanotubes(MWCNT) Surface modification Raman spectroscopy Manganese deposition Zeta potential

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Prognostic relevance of minimal residual disease in colorectal cancer

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World Journal of Gastroenterology 2014年第30期20卷 10296-10304页

作者： Ulrich Bork Robert Grützmann Nuh N Rahbari Sebastian Schlch marius Distler Christoph Reissfelder Moritz Koch Jürgen Weitz Department of GI Thoracic and Vascular SurgeryUniversity Hospital DresdenTU Dresden01307 DresdenGermany

Presence of occult minimal residual disease in patients with colorectal cancer(CRC)has a strong prognostic impact on *** residual disease plays a major role in disease relapse and formation of metastases in *** of circulating tumor cells(CTC)in the blood is increasingly used in clinical practice for disease monitoring of CRC *** this review article the role of CTC,disseminated tumor cells(DTC)in the bone marrow and micrometastases and isolated tumor cells(ITC)in the lymph nodes will be discussed,including literature published until September *** disease is a strong prognostic marker for patient survival in CRC and defined by the presence of CTC in the blood,DTC in the bone marrow and/or micrometastases and ITC in the lymph *** residual disease could be used in the future to identify patient groups at risk,who might benefit from individualized treatment options.

关键词： Colorectal cancer Circulating tumor cells Disseminated tumor cells Isolated tumor cells Micrometastases Occult disease Minimal residual disease

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