Miracle-dz/UniFAR-FTUs huggingface dataset:
Modeling temperature, frequency, and strain effects on the linear electro-optic coefficients of ferroelectric oxides

An electro-optic modulator offers the function of modulating the propagation of light in a material with an electric field and enables a seamless connection between electronics-based computing and photonics-based communication. The search for materials with large electro-optic coefficients and low optical loss is critical to increase the efficiency and minimize the size of electro-optic devices. We present a semi-empirical method to compute the electro-optic coefficients of ferroelectric materials by combining first-principles density-functional theory calculations with Landau–Devonshire phenomenological modeling. We apply the method to study the electro-optic constants, also called Pockels coefficients, of three paradigmatic ferroelectric oxides: BaTiO3, LiNbO3, and LiTaO3. We present their temperature-, frequency-, and strain-dependent electro-optic tensors calculated using our method. The predicted electro-optic constants agree with the experimental results, where available, and provide benchmarks for experimental verification.
Fate of local order in topologically frustrated spin chains

It has been recently shown that the presence of topological frustration, induced by periodic boundary conditions in an antiferromagnetic $XY$ chain made of an odd number of spins, prevents the realization of a perfectly staggered local order. Starting from this result and exploiting a recently introduced approach which enables the direct calculation of the expectation value of any operator with support over a finite range of lattice sites, in this work we investigate the possible fates of local orders. We show that, regardless of the variety of possible situations, they can be all arranged in two different cases. A system admits a finite local order only if the ground state is degenerate, with at least two elements whose momenta differ, in the thermodynamic limit, by $\pi$, and this order breaks translational symmetry. In all other cases, any local order decays to zero, algebraically (or faster) in the chain length. Moreover, we show that, in some cases, which of the two possibilities is realized, may depend on the sequence of chain lengths with which the thermodynamic limit is reached. These results are established both analytically and by exact diagonalization and illustrated through examples.
Thermal Behavior of Mixed Plastics at Different Heating Rates: I. Pyrolysis Kinetics

The amount of generated plastic waste has increased dramatically, up to 20 times, over the past 70 years. More than 50% of municipal plastic waste is composed of polystyrene (PS), polypropylene (PP), and low-density polyethylene (LDPE) products. Therefore, this work has developed a kinetic model that can fully describe the thermal decomposition of plastic mixtures, contributing significantly towards the efficiency of plastic waste management and helping to save the environment. In this work, the pyrolysis of different plastic mixtures, consisting of PP, PS, and LDPE, was performed using a thermogravimetric analyzer (TGA) at three different heating rates (5, 20, and 40 K/min). Four isoconversional models, namely Friedman, Flynn–Wall–Qzawa (FWO), Kissinger–Akahira–Sunose (KAS), and Starink, have been used to obtain the kinetic parameters of the pyrolysis of different plastic mixtures with different compositions. For the equi-mass binary mixtures of PP and PS, the average values of the activation energies were 181, 144 ± 2 kJ/mol obtained using the Freidman and integral (FWO, KAS, and Starink) models, respectively. However, higher values were obtained for the equi-mass ternary plastic mixtures of PP, PS, and LDPE (Freidman: 255 kJ/mol, FWO: 222 kJ/mol, KAS: 223 kJ/mol, and Starink: 222 kJ/mol). The most suitable reaction mechanisms were obtained using the Coats–Redfern model. The results confirm that the most controlling reaction mechanisms obey the first-order (F1) and the third-order (F3) reactions for the pyrolysis of the equi-mass binary (PS and PP) and equi-mass ternary (PS, PP, and LDPE) mixtures, respectively. Finally, the values of the pre-exponential factor (A) were obtained using the four isoconversional models and the linear relationship between ln A and the activation energy was confirmed.
Internal Load of Female Varsity Ice Hockey Players During Training and Games During a Season

Abstract This study quantified internal load, using sessional rating of perceived exertion (sRPE) and heart-rate derived training impulse (TRIMP), of female varsity ice hockey players throughout a season. Twenty-four female (19.8±1.4 yr, 68.0±6.9 kg) varsity ice hockey players participated in this prospective cohort study. Internal load was captured using sRPE and TRIMP for each on-ice session. Internal load was significantly higher (p<0.05) for games (sRPE: 324±202 AU, TRIMP: 95±60 AU) compared to training (sRPE: 248±120 AU, TRIMP: 68±32 AU). Overall, goalies had a higher internal load than forwards (sRPE and TRIMP) and defence (TRIMP), with no differences between forwards and defence. Micro-cycle periodization was present, with training sessions several days prior to game days having the highest internal load (sRPE and TRIMP) and tapering down as subsequent training sessions approached game day. For the meso-cycle assessment, for both training and competition combined, the post-season sRPE was greater than the pre-season (p=0.002) and regular season (p<0.001). Lastly, the association between sRPE and TRIMP, revealed a large, statistically significant relationship (r=0.592, p<0.001). Internal load was greater during competitions, training sessions and subsequent internal loads suggested prioritization around game days, the post-season phase demanded the highest internal load and there was a strong correlation between sRPE and TRIMP.
Structural Design Calculation of Basalt Fiber Polymer-Modified RPC Beams Subjected to Four-Point Bending

In this paper, a basalt fiber surface was treated with coupling agent KH-550 and hydrochloric acid, and the basalt fiber polymer-modified active powder concrete (RPC) material was prepared. There are significant differences in material composition and properties between basalt fiber polymer-modified RPC and ordinary concrete, and the structural design calculation (cracking moment and normal section bending bearing capacity) of an ordinary reinforced concrete beam is no longer applicable. Thus, mechanical parameters such as displacement and strain of reinforcement basalt fiber polymer-modified RPC beams subjected to four-point bending were tested. The excellent compressive and tensile strengths of basalt fiber polymer-modified RPC were fully utilized. The tensile strength of basalt fiber polymer-modified RPC in the tensile zone of the beam was considered in the calculation of normal section bending bearing capacity of reinforcement basalt fiber polymer-modified RPC beams. The results showed that the measured values of the cracking moment and ultimate failure bending moment of reinforcement basalt fiber polymer-modified RPC beams were in good agreement with the calculated values. The established formulas for cracking moment and normal section bending bearing capacity can provide references for the design of reinforcement basalt fiber polymer-modified RPC simply supported beam and promote the wide application of basalt fiber polymer-modified RPC materials in practical engineering.
The Coronavirus Disease 2019 Pandemic Impacts Burnout Syndrome Differently Among Multiprofessional Critical Care Clinicians—A Longitudinal Survey Study

OBJECTIVES: To determine the impact of coronavirus disease 2019 on burnout syndrome in the multiprofessional ICU team and to identify factors associated with burnout syndrome. DESIGN: Longitudinal, cross-sectional survey. SETTING: All adult ICUs within an academic health system. SUBJECTS: Critical care nurses, advanced practice providers, physicians, respiratory therapists, pharmacists, social workers, and spiritual health workers were surveyed on burnout in 2017 and during the coronavirus disease 2019 pandemic in 2020. INTERVENTIONS: None. MEASUREMENTS AND MAIN RESULTS: Burnout syndrome and contributing factors were measured using the Maslach Burnout Inventory of Health and Human Service and Areas of Worklife Survey. Response rates were 46.5% (572 respondents) in 2017 and 49.9% (710 respondents) in 2020. The prevalence of burnout increased from 59% to 69% (p < 0.001). Nurses were disproportionately impacted, with the highest increase during the pandemic (58–72%; p < 0.0001) with increases in emotional exhaustion and depersonalization, and personal achievement decreases. In contrast, although burnout was high before and during coronavirus disease 2019 in all specialties, most professions had similar or lower burnout in 2020 as they had in 2017. Physicians had the lowest rates of burnout, measured at 51% and 58%, respectively. There was no difference in burnout between clinicians working in ICUs who treated coronavirus disease 2019 than those who did not (71% vs 67%; p = 0.26). Burnout significantly increased in females (71% vs 60%; p = 0.001) and was higher than in males during the pandemic (71% vs 60%; p = 0.01). CONCLUSIONS: Burnout syndrome was common in all multiprofessional ICU team members prior to and increased substantially during the pandemic, independent of whether one treated coronavirus disease 2019 patients. Nurses had the highest prevalence of burnout during coronavirus disease 2019 and had the highest increase in burnout from the prepandemic baseline. Female clinicians were significantly more impacted by burnout than males. Different susceptibility to burnout syndrome may require profession-specific interventions as well as work system improvements.
Probing the intermolecular interactions, binding affinity, charge density distribution and dynamics of silibinin in dual targets AChE and BACE1: QTAIM and molecular dynamics perspective

Abstract Alzheimer’s disease (AD) is the grievous neurodegenerative disorder. Reportedly, many enzymes are responsible for this disease, in which notably, acetylcholinesterase (AChE) and β-secretase (BACE1) are largely involved for AD. An experimental study reports that silibinin molecule inhibits both AChE and BACE1 enzymes. Present study aims to understand the dual binding mechanism of silibinin in the active site of AChE and BACE1 from the intermolecular interactions, conformational flexibility, charge density distribution, binding energy and the stability of molecule. To obtain the above information, the molecular docking, molecular dynamics (MD) and QTAIM (quantum theory of atoms in molecules) calculations have been performed. The molecular docking reveals that silibinin molecule is forming strong and weak intermolecular interactions with the catalytic site of both enzymes. The QTAIM analysis for the binding pockets of both complexes shows the charge density distribution of intermolecular interactions. The electrostatic potential map displays the electronegative/positive regions at the interaction zone of silibinin with AChE and BACE1 complexes. The MD simulation confirms that the silibinin molecule is stable in the active site of AChE and BACE1 enzymes. The binding free energies of silibinin with both enzymes are more favorable to have the interactions. Communicated by Ramaswamy H. Sarma
UvA-DARE (Digital Academic Repository) Fluorescent Liquid Tetrazines

: Tetrazines with branched alkoxy substituents are liquids at ambient temperature that despite the high chromophore density retain the bright orange ﬂuorescence that is characteristic of this exceptional ﬂuorophore. Here, we study the photophysical properties of a series of alkoxy-tetrazines in solution and as neat liquids. We also correlate the size of the alkoxy substituents with the viscosity of the liquids. We show using time-resolved spectroscopy that intersystem crossing is an important decay pathway competing with ﬂuorescence, and that its rate is higher for 3,6-dialkoxy derivatives than for 3-chloro-6-alkoxytetrazines, explaining the higher ﬂuorescence quantum yields for the latter. Quantum chemical calculations suggest that the difference in rate is due to the activation energy required to distort the tetrazine core such that the n π ∗ S 1 and the higher-lying ππ ∗ T 2 states cross, at which point the spin-orbit coupling exceeding 10 cm − 1 allows for efﬁcient intersystem crossing to occur. Femtosecond time-resolved anisotropy studies in solution allow us to measure a positive relationship between the alkoxy chain lengths and their rotational correlation times, and studies in the neat liquids show a fast decay of the anisotropy consistent with fast exciton migration in the neat liquid ﬁlms.
Forces Exerted in Craniofacial Distraction Osteogenesis

Supplemental Digital Content is available in the text Background: The purpose of this study was to develop a methodology for quantifying linear forces of distraction osteogenesis, and thereafter apply this methodology to measure and compare distraction force magnitudes between cranial vault distraction osteogenesis (CVDO) and mandibular distraction osteogenesis (MDO). Methods: Patients undergoing CVDO or MDO as inpatients had distraction forces acquired with a digital torque-measuring screwdriver. Torque measurements were then converted into linear distraction force values, which were then compared across distraction types and protocols with appropriate statistics. Results: CVDO was performed on 7 patients (41.2%), and MDO was performed on 10 patients (58.8%). Across the entire cohort, the average maximum force per activation was 27.0 N, and the average elastic force was 10.7 N. Maximum force (CVDO: 52.9 N versus MDO: 12.9 N; P < 0.001) and elastic force (CVDO: 22.0 N versus MDO: 4.5 N; P < 0.001) were significantly higher in patients undergoing CVDO than MDO. Multivariate regression demonstrated that maximum activation force was significantly associated with sequential days of distraction (B= + 1.1 N/day; P < 0.001), distraction rate (B= + 8.9 N/mm/day; P = 0.016), distractor hardware failure (B= + 10.3 N if failure; P = 0.004), and distraction type (B= + 41.4 N if CVDO; P < 0.001). Conclusions: Cranial vault distraction requires significantly more linear distraction force than mandibular distraction. Maximum forces increase with each day of distraction, as well as with increased distraction rates. Linear distraction force methodology from this study may provide the foundation for future development of optimized procedure-specific or patient-specific distraction protocols.
Mental health problems and suicidal expressions among young male prisoners in Cambodia: a cross-sectional study

ABSTRACT Background incarceration and mental health problems are known to have a strong empirical association. Many studies have confirmed the high prevalence of mental health problems among young prisoners in particular, yet none has been conducted in Cambodia. Objectives this study aimed to assess the level of mental health problems and suicidal expressions, and determine the associated risk factors among young prisoners in Cambodia. Method this was a cross-sectional study among 572 young prisoners between the ages of 15 and 24 from three prisons. Sociodemographic data and detailed information on participants’ profiles were gathered, and mental health problems and suicidal expressions were assessed using the Youth Self-Report (YSR) and the Attitude Towards Suicide (ATTS) questionnaires, respectively. Results Mental health problems as revealed by the mean YSR scores were: 25.97 for internalizing and 18.12 for externalizing problems; 11.88 for anxiety/depression, 9.97 for aggressive behaviours and 7.53 for somatic complaints. Social problems, attention problems and rule breaking behaviour were in the range of 8.10 to 8.49. Withdrawal depression and thought problems mean scores were 6.55 and 6.66, respectively. Mental health problems were associated with younger age, lower educational background, and shorter duration of incarceration. Around 16% had thought about their own death, and 12% expressed wish to die. Suicide ideation, planning, and attempts were reported by almost 7%, 2%, and 3% of participants respectively. Prior drugs users thought about death significantly more than their counterparts while suicide ideation was significantly lower among prisoners with higher education. Conclusion Mental health problems and suicidal expressions among young prisoners warrant well-planned mental health services that are integrated into the current prison health system. A contextualised intervention that takes into account age, education, duration of incarceration and previous drug use may contribute to improve the mental well-being of young prisoners in Cambodia.
Introducing a flexible drug delivery system based on poly(glycerol sebacate)-urethane and its nanocomposite: potential application in the prevention and treatment of oral diseases

Abstract In this study, a novel biopolymer based on poly(glycerol sebacic)-urethane (PGS-U) and its nanocomposites containing Cloisite@30B were synthesized by facile approach in which the crosslinking was created by aliphatic hexamethylene diisocyanate (HDI) at room temperature and 80 °C. Moreover, metronidazole and tetracycline drugs were selected as target drugs and loaded into PGSU based nanocomposites. A uniform and continuous microstructure with smooth surface is observed in the case of pristine PGS-U sample. The continuity of microstructure is observed in the case of all bionanocomposites. XRD result confirmed an intercalated morphology for PGSU containing 5 wt% of clay nanoparticles with a d-spacing 3.4 nm. The increment of nanoclay content up to 5%, the ultimate tensile stress and elastic modulus were obtained nearly 0.32 and 0.83 MPa, which the latter was more than eight-fold than that of pristine PGS-U. A sustained release for both dugs was observed by 200 h. The slowest and controlled drug release rate was determined in the case of PGSU containing 5 wt% clay and cured at 80 °C. A non-Fickian diffusion can be concluded in the case of tetracycline release via PGS-U/nanoclay bionanocomposites, while a Fickian process was detected in the case of metronidazole release by PGS-U/nanoclay bionanocomposites. As a result, the designed scaffold showed high flexibility, which makes it an appropriate option for utilization in the treatment of periodontal disease. GRAPHICAL ABSTRACT
Calcium-Silicate-Incorporated Gellan-Chitosan Induced Osteogenic Differentiation in Mesenchymal Stromal Cells

Gellan-chitosan (GC) incorporated with CS: 0% (GC-0 CS), 10% (GC-10 CS), 20% (GC-20 CS) or 40% (GC-40 CS) w/w was prepared using freeze-drying method to investigate its physicochemical, biocompatible, and osteoinductive properties in human bone-marrow mesenchymal stromal cells (hBMSCs). The composition of different groups was reflected in physicochemical analyses performed using BET, FTIR, and XRD. The SEM micrographs revealed excellent hBMSCs attachment in GC-40 CS. The Alamar Blue assay indicated an increased proliferation and viability of seeded hBMSCs in all groups on day 21 as compared with day 0. The hBMSCs seeded in GC-40 CS indicated osteogenic differentiation based on an amplified alkaline-phosphatase release on day 7 and 14 as compared with day 0. These cells supported bone mineralization on GC-40 CS based on Alizarin-Red assay on day 21 as compared with day 7 and increased their osteogenic gene expression (RUNX2, ALP, BGLAP, BMP, and Osteonectin) on day 21. The GC-40 CS–seeded hBMSCs initiated their osteogenic differentiation on day 7 as compared with counterparts based on an increased expression of type-1 collagen and BMP2 in immunocytochemistry analysis. In conclusion, the incorporation of 40% (w/w) calcium silicate in gellan-chitosan showed osteoinduction potential in hBMSCs, making it a potential biomaterial to treat critical bone defects.
On the Squalene Content of CV Chondrolia Chalkidikis and Chalkidiki (Greece) Virgin Olive Oil

This work is a continuation of efforts to establish the nutritional profile of virgin olive oil (VOO) from cv. Chondrolia Chalkidikis and Chalkidiki and to strengthen its positioning in the global VOO landscape. VOOs produced at an industrial scale in different olive mills of the Chalkidiki (Greece) regional unit as well as VOOs obtained at the laboratory scale from drupes of different maturity stages for four consecutive harvesting years were examined for their squalene (SQ) content using both HPLC and GC procedures. The mean values of SQ were found to be 4228 (HPLC) and 4865 (GC) mg/kg oil (n = 15) and were of the same magnitude as that in VOOs from cv Koroneiki (4134 mg/kg, n = 23). Storage of VOOs in the dark at room temperature for 18 months indicated an insignificant mean SQ content loss (~2%) in comparison to a mean loss of 26% for alpha-tocopherol content. This finding strengthens our view that SQ does not act as a radical scavenger that donates hydrogen atoms to the latter. The four consecutive harvest years studied indicated a clear declining trend in VOO SQ concentration upon olive ripening. To our knowledge, this is the first systematic work concerning the SQ content of Chondrolia Chalkidikis and Chalkidiki VOOs.
Characterization of specific spatial functional connectivity difference in depression during sleep

Depression is a common mental illness and a large number of researchers have been still devoted to exploring effective biomarkers for the identification of depression. Few researches have been conducted on functional connectivity (FC) during sleep in depression. In this paper, a novel depression characterization is proposed using specific spatial FC features of sleep electroencephalography (EEG). Overnight polysomnography recordings were obtained from 26 healthy individuals and 25 patients with depression. The weighted phase lag indexes (WPLIs) of four frequency bands and five sleep periods were obtained from 16 EEG channels. The high discriminative connections extracted via feature evaluation and the cross‐within variation (CW)—the spatial feature constructed to characterize the different performances in inter‐ and intra‐hemispheric FC based on WPLIs, were utilized to classify patients and normal controls. The results showed that enhanced average FC and spatial differences, higher inter‐hemispheric FC and lower intra‐hemispheric FC, were found in patients. Furthermore, abnormalities in the inter‐hemispheric connections of the temporal lobe in the theta band should be important indicators of depression. Finally, both CW and high discriminative WPLI features performed well in depression screening and CW was more specific for characterizing abnormal cortical EEG performance of depression. Our work investigated and characterized the abnormalities in sleep cortical activity in patients with depression, and may provide potential biomarkers for assisting with depression identification and new insights into the understanding of pathological mechanisms in depression.