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Machine-learning the configurational energy of multicomponent crystalline solids

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npj Computational Materials 2018年第1期4卷 191-197页

作者： Anirudh Raju Natarajan Anton van der Ven Materials Department University of CaliforniaSanta Barbara 93106 CAUSA

Machine learning tools such as neural networks and Gaussian process regression are increasingly being implemented in the development of atomistic ***,we develop a formalism to leverage such non-linear interpolation tools in describing properties dependent on occupation degrees of freedom in multicomponent ***-adapted cluster functions are used to differentiate distinct local *** local features are used as input to neural networks that reproduce local properties such as the site *** apply the technique to reproduce a synthetic cluster expansion Hamiltonian with multi-body interactions,as well as the formation energies calculated from first-principles for the intercalation of lithium into *** formalism and results presented here show that complex multi-body interactions may be approximated by non-linear models involving smaller clusters.

关键词： solids cluster multicomponent

Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys

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npj Computational Materials 2020年第1期6卷 989-997页

作者： Anirudh Raju Natarajan Anton van der Ven Materials Department University of CaliforniaSanta BarbaraCA 93106USA

The generalized stacking fault energy is a key ingredient to mesoscale models of *** we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in multicomponent *** introduce the notion of a“configurationally-resolved planar fault”(CRPF)energy and extend the cluster expansion method from alloy theory to express the CRPF as a function of chemical occupation variables of sites surrounding the *** apply the approach to explore the composition and temperature dependence of the unstable stacking fault energy(USF)in binary Mo–Nb ***-principles calculations are used to parameterize a formation energy and CRPF cluster *** Carlo simulations show that the distribution of USF energies is significantly affected by chemical composition and *** formalism is broadly applicable to arbitrary crystal structures and alloy chemistries and will enable the development of rigorous models for deformation mechanisms in high-entropy alloys.

关键词： alloy alloys fault

Osteomodulin downregulation is associated with osteoarthritis development

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Bone Research 2023年第4期11卷 721-736页

作者： Jérémie Zappia Qiao Tong Renée.van der Cruyssen Frederique MFCornelis Cécile Lambert Tiago Pinto Coelho Juliane Grisart erika Kague Rik JLories Marc Muller Dirk elewaut Chrissy LHammond Christelle Sanchez Yves Henrotin MusculoSKeletal Innovative Research Lab Center for Interdisciplinary Research on MedicinesUniversitéde LiègeLiègeBelgium School of Physiology Pharmacologyand NeuroscienceUniversity of BristolBristolUK Department of Biomedical Molecular Biology Ghent UniversityGhentBelgium Laboratory for Molecular Immunology and Inflammation Department of RheumatologyGhent University HospitalGhentBelgium Laboratory of Tissue Homeostasis and Disease Skeletal Biology and Engineering Research CenterDepartment of Development and RegenerationKU LeuvenLeuvenBelgium Cardiovascular Sciences Groupe Interdisciplinaire de Génoprotéomique AppliquéeUniversitéde LiègeLiègeBelgium Division of Nephrology CHU of LiègeUniversitéde LiègeLiègeBelgium Artialis SA Tour GIGACHU Sart-TilmanLiègeBelgium Division of Rheumatology University Hospitals LeuvenLeuvenBelgium Laboratoire d’Organogenèse et Régénération Groupe Interdisciplinaire de Génoprotéomique AppliquéeUniversitéde LiègeLiègeBelgium Physical Therapy and Rehabilitation Department Princess Paola HospitalVivaliaMarche-en-FamenneBelgium

Abnormal subchondral bone remodeling leading to sclerosis is a main feature of osteoarthritis(OA), and osteomodulin(OMD), a proteoglycan involved in extracellular matrix mineralization, is associated with the sclerotic phenotype. However, the functions of OMD remain poorly understood, specifically in vivo. We used Omd knockout and overexpressing male mice and mutant zebrafish to study its roles in bone and cartilage metabolism and in the development of OA. The expression of Omd is deeply correlated with bone and cartilage microarchitectures affecting the bone volume and the onset of subchondral bone sclerosis and spontaneous cartilage lesions. Mechanistically, OMD binds to RANKL and inhibits osteoclastogenesis, thus controlling the balance of bone remodeling. In conclusion, OMD is a key factor in subchondral bone sclerosis associated with OA. It participates in bone and cartilage homeostasis by acting on the regulation of osteoclastogenesis. Targeting OMD may be a promising new and personalized approach for OA.

关键词： metabolism conclusion homeostasis

evaluation of quality of clinical management of neuroendocrine tumors

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Cancer Innovation 2022年第4期1卷 305-315页

作者： Hannah Bloemen Kristien Kneepkens Karen deraedt Anna Ivanova Gregory Sergeant Jeroen Mebis Kurt van der Speeten Department of Medicine Faculty of Medicine and Life Sciences(LCRC)Hasselt UniversityDiepenbeekBelgium Department of Pathology and Department Future Health Ziekenhuis Oost-LimburgGenkBelgium Department of Abdominal Surgery and Department Jessa&Science Jessa HospitalHasseltBelgium Department of Medical Oncology and Department Jessa&Science Jessa HospitalHasseltBelgium Department of Surgical Oncology and Department Future Health Ziekenhuis Oost-LimburgGenkBelgium

Background:Neuroendocrine tumors(NeTs)are a group of biologically and clinically heterogeneous neoplasms predominantly found in the gastrointestinal and bronchopulmonary *** a rising incidence,implementation of evidence-based standardized care for this heterogenous group remains *** european Neuroendocrine Tumor Society regularly reviews guidelines regarding diagnostic and treatment strategies for *** aim of this study is to shed light on the care of patients with a NeT in Belgian Limburg,to provide data as a basis for future studies and to check whether data and results are according to consensus guidelines and outcomes described in ***:Our study concerned a detailed observational data collection of two large Belgian hospitals(Jessa Hospital Hasselt and Hospital Oost-Limburg Genk)with special interest in patient profile,quality of pathology reports,use of diagnostic imaging,and overall *** on 188 patients were assembled between January 2010 and December 2014 with follow-up until June 2016(median follow-up:33.6 months).Results:Fifty percent of patients were *** were located mainly in the digestive tract(63.8%)and lung(20.2%).Appendiceal NeTs were diagnosed at a significantly younger age than other tumors(41.3 vs.64.0 years).Overall,a mean pathology report quality score of 3.0/5 was observed with the highest scores for small bowel *** and nuclear imaging was performed in 74.5%and 29.8%of cases,***-four percent of the population survived until the end of the observation period with highest survival rates for appendiceal and small bowel ***:Overall,epidemiological results were comparable with findings in the *** NeTs met most of the requirements of qualitative pathology reporting and diagnostic imaging as listed in the european Neuroendocrine Tumor Society consensus ***,consensus with regard to bronchopulmonary NeTs is still scarce

关键词： neuroendocrine tumors epidemiology quality pathology report Ki67 overall survival guidelines

Charting the ‘composition–strength’ space for novel austenitic,martensitic and ferritic creep resistant steels

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Journal of Materials Science & Technology 2017年第12期33卷 1577-1581页

作者： Qi Lu Sybrand van der Zwaag Wei Xu State Key Laboratory of Rolling and Automation Northeastern University Novel Aerospace Materials group Faculty of Aerospace Engineering Delft University of Technology China Science Laboratory General Motors Global Research and Development

We report results of a large computational ＇alloy by design＇ study, in which the ＇chemical composition-mechanical strength＇ space is explored for austenitic, ferritic and martensitic creep resistant steels. The approach used allows simultaneously optimization of alloy composition and processing parameters based on the integration of thermodynamic, thermo-kinetics and a genetic algorithm optimization route. The nature of the optimisation depends on both the intended matrix（ferritic, martensitic or austenitic） and the desired precipitation family. The models are validated by analysing reported strengths of existing steels. All newly designed alloys are predicted to outperform existing high end reference grades.

关键词： Alloy design Precipitation hardening Coarsening rate Solid solution strengthening Matrix

Molecular and genetic regulations of fleshy fruit shape and lessons from Arabidopsis and rice

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Horticulture Research 2023年第7期10卷 176-191页

作者： Qiang Li Shuangxia Luo Liying Zhang Qian Feng Lijun Song Manoj Sapkota Shuxin Xuan Yanhua Wang Jianjun Zhao esther van der Knaap Xueping Chen Shuxing Shen College of Horticulture State Key Laboratory of North China Crop Improvement and RegulationKey Laboratory of Vegetable Germplasm Innovation and Utilization of HebeiCollaborative Innovation Center of Vegetable Industry in HebeiHebei Agricultural UniversityBaodingHebei 071000China Center for Applied Genetic Technologies Institute for Plant BreedingGenetics and GenomicsDepartment of HorticultureUniversity of GeorgiaAthensGAUSA

Fleshy fruit shape is an important external quality trait influencing the usage of fruits and consumer ***,modification of fruit shape has become one of the major objectives for crop ***,the underlying mechanisms of fruit shape regulation are poorly *** this review we summarize recent progress in the genetic basis of fleshy fruit shape regulation using tomato,cucumber,and peach as *** analyses suggest that the OFP-TRM(OVATe Family Protein-TONNeAU1 Recruiting Motif)and IQD(IQ67 domain)pathways are probably conserved in regulating fruit shape by primarily modulating cell division patterns across fleshy fruit ***,cucumber homologs of FRUITFULL(FUL1),CRABS CLAW(CRC)and 1-aminocyclopropane-1-carboxylate synthase 2(ACS2)were found to regulate fruit *** also outline the recent progress in fruit shape regulation mediated by OFP-TRM and IQD pathways in Arabidopsis and rice,and propose that the OFP-TRM pathway and IQD pathway coordinate regulate fruit shape through integration of phytohormones,including brassinosteroids,gibberellic acids,and auxin,and microtubule *** addition,functional redundancy and divergence of the members of each of the OFP,TRM,and IQD families are also *** review provides a general overview of current knowledge in fruit shape regulation and discusses the possible mechanisms that need to be addressed in future studies.

关键词： Arabidopsis Molecular probably

Two-fluid modeling of Geldart A particles in gas-fluidized beds

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Particuology 2008年第6期6卷 540-548页

作者： M.A. van der Hoef J.A.M. Kuipers Faculty of Science & Technology University of Twente

We have investigated the effect of cohesion and drag models on the bed hydrodynamics of Geldart A particles based on the two-fluid （TF） model. For a high gas velocity U0 = 0.03 m/s, we found a transition from the homogeneous fluidization to bubbling fluidization with an increase of the coefficient C1, which is used to account for the contribution of cohesion to the excess compressibility. Thus cohesion can play a role in the bed expansion of Geldart A particles. Apart from cohesion, we have also investigated the influence of the drag models. When using the Wen and Yu drag correlation with an exponent n = 4.65, we find an under-prediction of the bed expansion at low gas velocities （U0 = 0.009 m/s）. When using a larger exponent （n = 9.6）, as reported in experimental studies of gas-fluidization, a much better agreement with the experimental bed expansion is obtained. These findings suggest that at low gas velocity, a scale-down of the commonly used drag model is required. On the other hand, a scale-up of the commonly used drag model is necessary at high gas velocity （U0 = 0.2 and 0.06 m/s）. We therefore conclude that scaling the drag force represent only an ad hoc way of repairing the deficiencies of the TF model, and that a far more detailed study is required into the origin of the failure of the TF model for simulating fluidized beds of fine powders.

关键词： Gas-fluidized bed Geldart A particles Two-fluid model Cohesive force Drag correlation

Percutaneous resection of upper tract urothelial cell carcinoma:When,how,and is it safe?

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Asian Journal of Urology 2016年第3期3卷 134-141页

作者： Willem e.Strijbos Bart van der Heij Department of Urology Zuyderland Medical CentreHeerlenThe Netherlands

Introduction:In the management of upper tract urothelial cell carcinoma(UTUC)endoscopic,nephron sparing procedures like ureterorenoscopy(URS)or percutaneous tumour resection(PCTR)still play a very limited *** could lead to possible unnecessary radical nephroureterectomies(RNU),still being the gold standard *** risk of chronic kidney disease(CKD)later in life is *** this study we present the results of 24-year experience with PCTR in a single ***:We identified 44 patients who underwent PCTR between 1992 and *** resection was achieved in 40 patients who were included in this *** and clinical data,including tumour recurrence,progression to RNU,tumour grade and overall survival(OS)were retrospectively *** outcome analysis was ***:Median age at diagnosis was 68 years(range 42-94 years).Low grade tumours were found in 37 patients(92.5%)and high grade tumours in three patients(7.5%).Median followup was 53 months during which 20 patients developed upper tract recurrences(50.0%).The longest time to recurrence was 97 *** follow-up 11 patients(27.5%)underwent an RNU and two patients died from *** could be avoided in 29 patients(72.5%).In this study we found that multifocality is a significant risk factor for recurrence,but not for stage progression to ***:PCTR is a surgically and oncologically safe *** preservation in patients with UTUC who are eligible for percutaneous resection can be achieved in the majority of *** criteria for PCTR should be further refined,leading to a wider application of PCTR in the ***-up needs invasive procedures and should be long term.

关键词： Percutaneous tumour resection PCTR UTUC endoscopic management Upper tract urothelial cell carcinoma Tumour surface area

Preface to Focused Issue on Discontinuous Galerkin Methods

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Communications on Applied Mathematics and Computation 2022年第1期4卷 1-2页

作者： Jan S.Hesthaven Jennifer Ryan Chi-Wang Shu Jaap van der Vegt Yan Xu Qiang Zhang Zhimin Zhang ecole Polytechnique Federale de Lausanne(ePFL) 1015 LausanneSwitzerland Department of Applied Mathematics and Statistics Colorado School of MinesGoldenCO 80401USA Division of Applied Mathematics Brown UniversityProvidenceRI 02912USA Department of Applied Mathematics University of Twente7500AE EnschedeThe Netherlands School of Mathematical Sciences University of Science and Technology of ChinaHefei 230026AnhuiChina Department of Mathematics Nanjing UniversityNanjing 210093JiangsuChina Department of Mathematics Wayne State UniversityDetroitMI 48202USA

The discontinuous Galerkin(DG)method is a class of finite element methods using com-pletely discontinuous piecewise smooth functions(typically polynomials)as basis and test *** its inception in 1973[10],it has seen a sustained development,both in the computational mathematics community and in many scientific and engineering application *** DG methods have several advantages,such as its extreme flexibility in dealing with complex geometry and adaptive computation(both h-and p-adaptivities are easy to implement),extremely high parallel efficiency,good stability properties(energy and entropy stability has been established for DG methods in many situations),nice con-vergence and superconvergence properties,and capability to solve hyperbolic and convec-tion-dominated problems effectively.

关键词： discontinuous stability piecewise