Abstract:
:Fluorite-structured oxides find widespread use for applications spanning nuclear energy and waste containment, energy conversion, and sensing. In such applications the host tetravalent cation is often partially substituted by trivalent cations, with an associated formation of charge-compensating oxygen vacancies. The stability and properties of such materials are known to be influenced strongly by chemical ordering of the cations and vacancies, and the nature of such ordering and associated energetics are thus of considerable interest. Here we employ density-functional theory (DFT) calculations to study the structure and energetics of cation and oxygen-vacancy ordering in Ho2Zr2O7. In a recent neutron total scattering study, solid solutions in this system were reported to feature local chemical ordering based on the fluorite-derivative weberite structure. The calculations show a preferred chemical ordering qualitatively consistent with these findings, and yield values for the ordering energy of 9.5 kJ/mol-cation. Similar DFT calculations are applied to additional RE2Th2O7 fluorite compounds, spanning a range of values for the ratio of the tetravalent and trivalent (RE) cation radii. The results demonstrate that weberite-type order becomes destabilized with increasing values of this size ratio, consistent with an increasing energetic preference for the tetravalent cations to have higher oxygen coordination.
journal_name
Sci Repjournal_title
Scientific reportsauthors
Solomon JM,Shamblin J,Lang M,Navrotsky A,Asta Mdoi
10.1038/srep38772subject
Has Abstractpub_date
2016-12-12 00:00:00pages
38772issn
2045-2322pii
srep38772journal_volume
6pub_type
杂志文章abstract::Powdered activated carbon (AC) is commonly used as an effective additive to enhance anaerobic digestion (AD), but little is known about how the metabolic pathways resulting from adding AC change the microbial association network and enhance food waste treatment. In this work, the use of AC in an anaerobic digestion sy...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-017-11826-5
更新日期:2017-09-12 00:00:00
abstract::Advanced maternal age is associated with an increased risk of pregnancy complications. It programmes sex-specific cardiovascular dysfunction in rat offspring, however the intrauterine mechanisms involved remain unknown. This study in the rat assessed the impact of advanced maternal age on placental phenotype in relati...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-53199-x
更新日期:2019-11-28 00:00:00
abstract::First-generation adenovirus vectors (FG AdVs) are widely used in basic studies and gene therapy. However, virus-associated (VA) RNAs that act as small-interference RNAs are indeed transcribed from the vector genome. These VA RNAs can trigger the innate immune response. Moreover, VA RNAs are processed to functional vir...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep01136
更新日期:2013-01-01 00:00:00
abstract::Rapid diagnostic tests (RDTs) have been widely deployed in low-resource settings. These tests are typically read by visual inspection, and accurate record keeping and data aggregation remains a substantial challenge. A successful malaria elimination campaign will require new strategies that maximize the sensitivity of...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep28645
更新日期:2016-06-27 00:00:00
abstract::Fatty liver (FL) disease is the most common type of chronic liver disease. We hypothesized that liver's response to the process where large droplets of triglyceride fat accumulate in liver cells is reflected also in gene pathway expression in blood. Peripheral blood genome wide gene expression analysis and ultrasonic ...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-28563-y
更新日期:2018-07-09 00:00:00
abstract::Water Droplet Erosion (WDE) as a material degradation phenomenon has been a concern in power generation industries for decades. Steam turbine blades and the compressor blades of gas turbines that use water injection usually suffer from WDE. The present work focuses on studying erosion resistance of TiAl as a potential...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep14182
更新日期:2015-09-22 00:00:00
abstract::Aim of this retrospective analysis was to evaluate the survival times after percutaneous irreversible electroporation (IRE) in inoperable liver tumors not amenable to thermal ablation. 71 patients (14 females, 57 males, median age 63.5 ± 10.8 years) with 103 liver tumors were treated in 83 interventions using IRE (Nan...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep43687
更新日期:2017-03-07 00:00:00
abstract::We investigate the timescales of the horizontal mass flux decay of wind remobilised volcanic particles in Argentina, associated with the tephra-fallout deposit produced by the 2011-2012 Cordón Caulle (Chile) eruption. Particle removal processes are controlled by complex interactions of meteorological conditions, surfa...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-71022-w
更新日期:2020-09-02 00:00:00
abstract::Although the growth of graphene by chemical vapor deposition is a production technique that guarantees high crystallinity and superior electronic properties on large areas, it is still a challenge for manufacturers to efficiently scale up the production to the industrial scale. In this context, issues related to the p...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-017-09811-z
更新日期:2017-08-30 00:00:00
abstract::Saccharomyces cerevisiae is a robust host for heterologous protein expression. The efficient expression of cellulases in S. cerevisiae is important for the consolidated bioprocess that directly converts lignocellulose into valuable products. However, heterologous proteins are often N-hyperglycosylated in S. cerevisiae...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep25654
更新日期:2016-05-09 00:00:00
abstract::Recovering the position of a source from the fluxes of diffusing particles through small receptors allows a biological cell to determine its relative position, spatial localization and guide it to a final target. However, how a source can be recovered from point fluxes remains unclear. Using the Narrow Escape approach...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-19355-5
更新日期:2018-01-17 00:00:00
abstract::Regional abnormalities in brain structure and function, as well as disrupted connectivity, have been found repeatedly in adolescents with conduct disorder (CD). Yet, the large-scale brain topology associated with CD is not well characterized, and little is known about the systematic neural mechanisms of CD. We employe...
journal_title:Scientific reports
pub_type: 杂志文章,随机对照试验
doi:10.1038/srep37053
更新日期:2016-11-14 00:00:00
abstract::Excess alcohol use is known to promote development of aggressive tumors in various tissues in human patients, but the cause of alcohol promotion of tumor aggressiveness is not clearly understood. We used an animals model of fetal alcohol exposure that is known to promote tumor development and determined if alcohol pro...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-25785-y
更新日期:2018-05-16 00:00:00
abstract::The rockpool shrimp Palaemon elegans is an ecologically important crustacean species within the European coastline fauna. In the present study, genetic diversity and population structure and connectivity were assessed by examining 21 polymorphic microsatellite loci at 13 sampling sites located along the natural distri...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-67824-7
更新日期:2020-07-01 00:00:00
abstract::The interaction between cellulase enzymes and their substrates is of central importance to several technological and scientific challenges. Here we report that the binding of cellulose binding modules (CBM) from Trichoderma reesei cellulases Cel6A and Cel7A show a major difference in how they interact with substrates ...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep35358
更新日期:2016-10-17 00:00:00
abstract::Tumour growth and metastatic colonization is strongly influenced by the tumour stroma, including cancer-associated fibroblasts (CAF). Multipotent mesenchymal stromal cells (MSC) are a possible source of CAF following myofibroblastic differentiation, and we have previously shown that MSC support tumour growth. Triggere...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-48142-z
更新日期:2019-08-13 00:00:00
abstract::We report highly efficient continuous-wave terahertz (THz) photoconductive antenna based photomixer employing nano-gap electrodes in the active region. The tip-to-tip nano-gap electrode structure provides strong THz field enhancement and acts as a nano-antenna to radiate the THz wave generated in the active region of ...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep02824
更新日期:2013-10-08 00:00:00
abstract::Sphingobium sp. strain TCM1 can degrade tris(2-chloroethyl) phosphate (TCEP) to inorganic phosphate and 2-chloroethanol. A phosphotriesterase (PTE), phosphodiesterase (PDE) and phosphomonoesterase (PME) are believed to be involved in the degradation of TCEP. The PTE and PME that respectively catalyze the first and thi...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-017-03142-9
更新日期:2017-06-06 00:00:00
abstract::Genotyping-by-sequencing (GBS) or restriction-site associated DNA marker sequencing (RAD-seq) is a practical and cost-effective method for analysing large genomes from high diversity species. This method of sequencing, coupled with methylation-sensitive enzymes (often referred to as methylation-sensitive restriction e...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-19655-w
更新日期:2018-02-01 00:00:00
abstract::Next generation sequencing (NGS) of DNAs amplified by rolling circle amplification from 6 tomato (Solanum lycopersicum) plants with leaf curl symptoms identified a number of monopartite begomoviruses, including Tomato yellow leaf curl virus (TYLCV), and a betasatellite (Tomato leaf curl betasatellite [ToLCB]). Both TY...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-53106-4
更新日期:2019-11-12 00:00:00
abstract::Although TRAIL can directly induce cell death in some cancer cells, it appears that TRAIL resistance exists in many cancers. This study focuses on anti-cancer drugs for TRAIL-resistant head and neck cancer (HNC) to provide further progress toward effective cancer therapy. Results indicate in TRAIL-resistant HNC cells,...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-31039-8
更新日期:2018-08-21 00:00:00
abstract::Worldwide biodiversity assessments have mainly focused on species richness but little is known about the diversity of species roles, i.e. functional diversity, while this is a key facet to understanding the consequences of global changes on the ecosystem services to human societies. Here, we report the world pattern o...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep22125
更新日期:2016-03-16 00:00:00
abstract::Cytochrome P450 monooxygenases (P450s) are heme-thiolate proteins whose role as drug targets against pathogens, as well as in valuable chemical production and bioremediation, has been explored. In this study we performed comprehensive comparative analysis of P450s in 13 newly explored oomycete pathogens. Three hundred...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep11572
更新日期:2015-07-01 00:00:00
abstract::Ruthenium(II) complexes with 6-methyl-2-thiouracil cis-[Ru(6m2tu)2(PPh3)2] (1) and [Ru(6m2tu)2(dppb)] (2) (where PPh3 = triphenylphosphine; dppb = 1,4-bis(diphenylphosphino)butane; and 6m2tu = 6-methyl-2-thiouracil) are potent cytotoxic agents and able to bind DNA. The aim of this study was to evaluate in vitro cellul...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-019-47914-x
更新日期:2019-08-07 00:00:00
abstract::Predicting regions at risk from introductions of non-native species and the subsequent invasions is a fundamental aspect of horizon scanning activities that enable the development of more effective preventative actions and planning of management measures. The Asian cyprinid fish topmouth gudgeon Pseudorasbora parva ha...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep26316
更新日期:2016-05-20 00:00:00
abstract::A large number of drugs are administered on different mucosal surfaces. However, due to the poor mucoadhesion of the current formulations, their bioavailability is often very low. The development of efficient mucoadhesive drug delivery systems is thus crucial for improving the performance of these drugs. The mucoadhes...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-018-32699-2
更新日期:2018-09-25 00:00:00
abstract::Psoriasis is a chronic inflammatory skin disease characterized by abnormal keratinocyte proliferation and terminal differentiation. Interleukin-22 (IL-22) and the transcription factor Stat3 play pivotal roles in the pathogenesis of psoriasis. CD147 is a transmembrane glycosylation protein that belongs to the immunoglo...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep44172
更新日期:2017-03-08 00:00:00
abstract::Human societies greatly depend on tools, which spare us considerable time and effort. Humans might have evolved a bias to employ tools, using them even when they are unnecessary. This study aimed to investigate whether adult humans and a distantly related habitually tool-using vertebrate species, the New Caledonian cr...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-017-16984-0
更新日期:2017-12-06 00:00:00
abstract::The antibiosis effect of gallic acid on Spodoptera litura F. (Lepidoptera: Noctuidae) and its parasitoid evaluated by feeding six days old larvae on artificial diet incorporated with different concentrations (5 ppm, 25 ppm, 125 ppm, 625 ppm, 3125 ppm) of the phenolic compound revealed higher concentration (LC50) of ga...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/s41598-020-80232-1
更新日期:2021-01-12 00:00:00
abstract::Directional transport of auxin is essential for plant development, with PIN auxin transport proteins representing an integral part of the machinery that controls hormone distribution. However, unlike the rapidly emerging framework of molecular determinants regulating PIN protein abundance and subcellular localization,...
journal_title:Scientific reports
pub_type: 杂志文章
doi:10.1038/srep32196
更新日期:2016-08-24 00:00:00