Elastic and thermodynamic properties of the major clinker phases of Portland cement: Insights from first principles calculations

Portland based cement is one of the most popular materials used in the civil and construction applications. Reliable computational methods to provide an insight into the underlying mechanics of the major phases of this material are of great interest for cement design. The present work investigated the performance of density functional theory (DFT) calculations using the PBE-D2 method to predict the mechanical, thermodynamic properties of four major phases namely Alite C3S, Belite C2S, tricalcium aluminate C3A and tetracalcium aluminoferrite C4AF. The calculated elastic properties were in a good agreement with available experimental data. In addition, a deeper insight into the electron density of state, spin-polarization, atomic charge, as well as free energy and entropy properties were also presented. Further development is necessary to improve the established DFT models for predicting the mechanical properties of the ferrite phase of Portland clinker.publishedVersio

Photo-to-heat conversion of broadband metamaterial absorbers based on TiN nanoparticles under laser and solar illumination

We theoretically investigate photothermal heating of ultra-flexible metamaterials, which are obtained by randomly mixing TiN nanoparticles in polydimethylsiloxane (PDMS). Due to the plasmonic properties of TiN nanoparticles, incident light is perfectly absorbed in a broadband range (300-3000 nm) to generate heat within these metamaterials. Under irradiation of an 808 nm near-infrared laser with different intensities, our predicted temperature rises as a function of time agree well with recent experimental data. For a given laser intensity, the temperature rise varies non-monotonically with concentration of TiN nanoparticles because the enhancement of thermal conductivity and absorbed energy as adding plasmonic nanostructures leads to opposite effects on the heating process. When the model is extended to solar heating, photothermal behaviors are qualitatively similar but the temperature increase is less than 13 $K$. Our studies would provide good guidance for future experimental studies on the photo-to-heat conversion of broadband perfect absorbers.Comment: 8 pages, 7 figures, accepted for publications in Materials Today Communication

Room-temperature strong coupling in a single photon emitter-dielectric metasurface system

Single-photon sources with high brightness and long coherence time are promising qubit candidates for quantum technology. To this end, interfacing emitters with high-finesse cavities is required, especially in the strong coupling regime, which so far has only been limited to cryogenic temperatures. Here, we experimentally demonstrate, at room temperature, strong coupling between a single photon emitter and a novel cavity based on optical bound states in the continuum. A remarkably large Rabi splitting of ~4 meV is achieved thanks to the combination of the narrow linewidth and large oscillator strength of emitters in hexagonal boron nitride and the efficient photon trapping of the cavity. Our findings unveil new opportunities to realise scalable quantum devices and explore fundamentally new regimes of strong coupling in quantum systems at room-temperature

Dynamics of fully coupled rotators with unimodal and bimodal frequency distribution

We analyze the synchronization transition of a globally coupled network of N phase oscillators with inertia (rotators) whose natural frequencies are unimodally or bimodally distributed. In the unimodal case, the system exhibits a discontinuous hysteretic transition from an incoherent to a partially synchronized (PS) state. For sufficiently large inertia, the system reveals the coexistence of a PS state and of a standing wave (SW) solution. In the bimodal case, the hysteretic synchronization transition involves several states. Namely, the system becomes coherent passing through traveling waves (TWs), SWs and finally arriving to a PS regime. The transition to the PS state from the SW occurs always at the same coupling, independently of the system size, while its value increases linearly with the inertia. On the other hand the critical coupling required to observe TWs and SWs increases with N suggesting that in the thermodynamic limit the transition from incoherence to PS will occur without any intermediate states. Finally a linear stability analysis reveals that the system is hysteretic not only at the level of macroscopic indicators, but also microscopically as verified by measuring the maximal Lyapunov exponent.Comment: 22 pages, 11 figures, contribution for the book: Control of Self-Organizing Nonlinear Systems, Springer Series in Energetics, eds E. Schoell, S.H.L. Klapp, P. Hoeve

Case series of volar juvenile xanthogranuloma: Clinical observation of a peripheral rim of hyperkeratosis

Juvenile xanthogranuloma is a benign histiocytic tumor predominantly occurring in children as yellowish papules on the head and trunk. Presentations on the volar surfaces are rare and may cause diagnostic confusion with pyogenic granuloma, eccrine poroma and digital fibrokeratoma. We report two patients with unusual presentations of solitary juvenile xanthogranuloma on the palm or sole. Both had lesions lacking the classic yellowish color and demonstrating a well‐defined, peripheral hyperkeratotic rim. Histopathological evaluation revealed prominent orthokeratosis corresponding to the rim. Additional histological features, including dermal histiocytes and Touton giant cells, were consistent with the diagnosis of juvenile xanthogranuloma. Given the unusual locations and colors of the lesions, we conclude that histopathological evaluation is central to diagnosing volar juvenile xanthogranuloma. We additionally suggest that juvenile xanthogranuloma should be included in the differential diagnoses of volar lesions displaying a peripheral hyperkeratotic rim.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/108660/1/jde12617.pd

Genome-wide association mapping for root traits in a panel of rice accessions from Vietnam

Background: Despite recent sequencing efforts, local genetic resources remain underexploited, even though they carry alleles that can bring agronomic benefits. Taking advantage of the recent genotyping with 22,000 single-nucleotide polymorphism markers of a core collection of 180 Vietnamese rice varieties originating from provinces from North to South Vietnam and from different agrosystems characterized by contrasted water regimes, we have performed a genome-wide association study for different root parameters. Roots contribute to water stress avoidance and are a still underexploited target for breeding purpose due to the difficulty to observe them. Results: The panel of 180 rice varieties was phenotyped under greenhouse conditions for several root traits in an experimental design with 3 replicates. The phenotyping system consisted of long plastic bags that were filled with sand and supplemented with fertilizer. Root length, root mass in different layers, root thickness, and the number of crown roots, as well as several derived root parameters and shoot traits, were recorded. The results were submitted to association mapping using a mixed model involving structure and kinship to enable the identification of significant associations. The analyses were conducted successively on the whole panel and on its indica (115 accessions) and japonica (64 accessions) subcomponents. The two associations with the highest significance were for root thickness on chromosome 2 and for crown root number on chromosome 11. No common associations were detected between the indica and japonica subpanels, probably because of the polymorphism repartition between the subspecies. Based on orthology with Arabidopsis, the possible candidate genes underlying the quantitative trait loci are reviewed. Conclusions: Some of the major quantitative trait loci we detected through this genome-wide association study contain promising candidate genes encoding regulatory elements of known key regulators of root formation and development

Singular Cucker-Smale Dynamics

The existing state of the art for singular models of flocking is overviewed, starting from microscopic model of Cucker and Smale with singular communication weight, through its mesoscopic mean-filed limit, up to the corresponding macroscopic regime. For the microscopic Cucker-Smale (CS) model, the collision-avoidance phenomenon is discussed, also in the presence of bonding forces and the decentralized control. For the kinetic mean-field model, the existence of global-in-time measure-valued solutions, with a special emphasis on a weak atomic uniqueness of solutions is sketched. Ultimately, for the macroscopic singular model, the summary of the existence results for the Euler-type alignment system is provided, including existence of strong solutions on one-dimensional torus, and the extension of this result to higher dimensions upon restriction on the smallness of initial data. Additionally, the pressureless Navier-Stokes-type system corresponding to particular choice of alignment kernel is presented, and compared - analytically and numerically - to the porous medium equation

Sources of Multidrug Resistance in Patients With Previous Isoniazid-Resistant Tuberculosis Identified Using Whole Genome Sequencing: A Longitudinal Cohort Study

Background Meta-analysis of patients with isoniazid-resistant tuberculosis given standard first-line anti-tuberculosis treatment indicated an increased risk of multi-drug resistant tuberculosis (MDR-TB) emerging (8%), compared to drug-sensitive tuberculosis (0.3%). Here we use whole genome sequencing (WGS) to investigate whether treatment of patients with pre-existing isoniazid resistant disease with first-line anti-tuberculosis therapy risks selecting for rifampicin resistance, and hence MDR-TB. Methods Patients with isoniazid-resistant pulmonary TB were recruited and followed up for 24 months. Drug-susceptibility testing was performed by Microscopic observation drug-susceptibility assay (MODS), Mycobacterial Growth Indicator Tube (MGIT) and by WGS on isolates at first presentation and in the case of re-presentation. Where MDR-TB was diagnosed, WGS was used to determine the genomic relatedness between initial and subsequent isolates. De novo emergence of MDR-TB was assumed where the genomic distance was five or fewer single nucleotide polymorphisms (SNPs) whereas reinfection with a different MDR-TB strain was assumed where the distance was 10 or more SNPs. Results 239 patients with isoniazid-resistant pulmonary tuberculosis were recruited. Fourteen (14/239, 5.9%) patients were diagnosed with a second episode of tuberculosis that was multi-drug resistant. Six (6/239, 2.5%) were identified as having evolved MDR-TB de novo and six as having been re-infected with a different strain. In two cases the genomic distance was between 5-10 SNPs and therefore indeterminate. Conclusions In isoniazid-resistant TB, de novo emergence and reinfection of MDR-TB strains equally contributed to MDR development. Early diagnosis and optimal treatment of isoniazid resistant TB are urgently needed to avert the de novo emergence of MDR-TB during treatment

Оптимизация общего содержания флавоноидов в спиртовом экстракте Persicaria pulchra (Bl.) Soják для ингибирования фермента α-глюкозидазы

Objectives. There has been a rapid increase in the number of diabetic patients since the past few decades in developed and developing countries. This rapid increase is accompanied by alarming costs of treatment. α-Glucosidase inhibitors are one of the most effective drugs employed for the reduction of postprandial hyperglycemia to manage Type 2 diabetes mellitus. Additionally, flavonoids, a group of natural substances, which are widely distributed in plants and possess variable phenolic structures, exhibit outstanding hypoglycemic activity and are considered as potential α-glucosidase inhibitors. In Vietnam, Persicaria pulchra (Bl.) Soják (P. pulchra) is employed in traditional medications. It possesses high flavonoid contents and its anti-diabetes ability has been hypothesized, although it has attracted less attention for investigation. Hence, the aim of this study is to optimize the condition of the P. pulchra extract to obtain the highest total flavonoid content and measure the bioactivities of P. pulchra, such as the anti-α-glucosidase and antioxidant activities.Methods. The effects of the extracting conditions, including the temperature, extraction time, liquid-to-solid ratio (LSR), and ethanol (C2H5OH) concentration, on the total flavonoid content are investigated via experiments and analyzed by the response surface methodology (RSM). Concurrently, the optimal extraction also determines the anti-α-glucosidase and antioxidant activities.Results. The optimal extraction condition for the highest flavonoid content (530 mg quercetin/g) is determined in 60 min, at 53°C, with LSR of 9.46 g/g and C2H5OH concentration of 62%. Moreover, the optimal plant extract exhibits good α-glucosidase inhibition with a half-maximal inhibitory concentration (IC50) of 22.67 mg/mL, compared to the positive control (acarbose −7.77 g/mL). Additionally, P. pulchra is proposed to be a potential antioxidant with an IC50 of ~12.68 µg/mL.Conclusions. The study confirmed the optimal extraction condition of P. pulchra that will obtain the highest total flavonoid content and revealed the potentials of P. pulchra in α-glucosidase inhibition and antioxidation.Цели. В последние десятилетия в развитых и развивающихся странах наблюдается быстрый рост числа больных диабетом, который сопровождается ростом стоимости лечения. Ингибиторы α-глюкозидазы являются одним из наиболее эффективных препаратов, применяемых для снижения постпрандиальной гипергликемии при лечении сахарного диабета 2 типа. Кроме того, флавоноиды, группа природных веществ, широко распространенных в растениях и содержащих различные производные фенола, проявляют значительную гипогликемическую активность и могут служить потенциальными ингибиторами α-глюкозидазы. Во Вьетнаме Persicaria pulchra (Bl.) Soják (P. pulchra) используется в народной медицине. Он обладает высоким содержанием флавоноидов и, предположительно, противодиабетическими свойствами, хотя исследован мало. Таким образом, целью настоящего исследования является оптимизация экстрагирования P. pulchra для получения наиболее высокого общего содержания флавоноидов, а также определение его биологической активности – анти-α-глюкозидазной и антиоксидантной. Методы. Экспериментально исследовано влияние условий экстрагирования, а именно температуры, времени экстракции, соотношения жидкость : твердое вещество и концентрации этанола, на общее содержание флавоноидов с помощью методологии анализа поверхности отклика. Показано, что оптимальные условия экстракции определяют анти-α-глюкозидазную и антиоксидантную активность.Результаты. Найдены оптимальные условия экстракции для получения максимального содержания флавоноидов (530 мг кверцетина/г): время экстракции 60 мин, температура 53 °С, отношение жидкость : твердое вещество 9.46 г/г и концентрация этанола 62%. Растительный экстракт, полученный в оптимальных условиях, проявляет хорошее ингибирование α-глюкозидазы с концентрацией полумаксимального ингибирования (IC50) 22.67 мг/мл по сравнению с положительным контролем (акарбоза – 7.77 г/мл). Выводы. Исследование выявило оптимальные условия экстракции P. pulchra, позволяющие получить наиболее высокое общее содержание флавоноидов, и подтвердило перспективы применения P. pulchra для ингибировании α-глюкозидазы и антиоксидантного окисления

Cyclocreatine treatment ameliorates the cognitive, autistic and epileptic phenotype in a mouse model of Creatine Transporter Deficiency

Creatine Transporter Deficiency (CTD) is an inborn error of metabolism presenting with intellectual disability, behavioral disturbances and epilepsy. There is currently no cure for this disorder. Here, we employed novel biomarkers for monitoring brain function, together with well-established behavioral readouts for CTD mice, to longitudinally study the therapeutic efficacy of cyclocreatine (cCr) at the preclinical level. Our results show that cCr treatment is able to partially correct hemodynamic responses and EEG abnormalities, improve cognitive deficits, revert autistic-like behaviors and protect against seizures. This study provides encouraging data to support the potential therapeutic benefit of cyclocreatine or other chemically modified lipophilic analogs of Cr