Bending and reverse bending during the fabrication of novel GaAs/(In,Ga)As/GaAs core-shell nanowires monitored byin situx-ray diffraction.

We report on the fabrication of a novel design of GaAs/(In,Ga)As/GaAs radial nanowire heterostructures on a Si 111 substrate, where, for the first time, the growth of inhomogeneous shells on a lattice mismatched core results in straight nanowires instead of bent. Nanowire bending caused by axial tensile strain induced by the (In,Ga)As shell on the GaAs core is reversed by axial compressive strain caused by the GaAs outer shell on the (In,Ga)As shell. Progressive nanowire bending and reverse bending in addition to the axial strain evolution during the two processes are accessed byin situby x-ray diffraction. The diameter of the core, thicknesses of the shells, as well as the indium concentration and distribution within the (In,Ga)As quantum well are revealed by 2D energy dispersive x-ray spectroscopy using a transmission electron microscope. Shell(s) growth on one side of the core without substrate rotation results in planar-like radial heterostructures in the form of free standing straight nanowires.

Machine learning potentials for complex aqueous systems made simple.

Simulation techniques based on accurate and efficient representations of potential energy surfaces are urgently needed for the understanding of complex systems such as solid-liquid interfaces. Here we present a machine learning framework that enables the efficient development and validation of models for complex aqueous systems. Instead of trying to deliver a globally optimal machine learning potential, we propose to develop models applicable to specific thermodynamic state points in a simple and user-friendly process. After an initial ab initio simulation, a machine learning potential is constructed with minimum human effort through a data-driven active learning protocol. Such models can afterward be applied in exhaustive simulations to provide reliable answers for the scientific question at hand or to systematically explore the thermal performance of ab initio methods. We showcase this methodology on a diverse set of aqueous systems comprising bulk water with different ions in solution, water on a titanium dioxide surface, and water confined in nanotubes and between molybdenum disulfide sheets. Highlighting the accuracy of our approach with respect to the underlying ab initio reference, the resulting models are evaluated in detail with an automated validation protocol that includes structural and dynamical properties and the precision of the force prediction of the models. Finally, we demonstrate the capabilities of our approach for the description of water on the rutile titanium dioxide (110) surface to analyze the structure and mobility of water on this surface. Such machine learning models provide a straightforward and uncomplicated but accurate extension of simulation time and length scales for complex systems.

Quantitative analysis of backscattered-electron contrast in scanning electron microscopy.

Backscattered-electron scanning electron microscopy (BSE-SEM) imaging is a valuable technique for materials characterisation because it provides information about the homogeneity of the material in the analysed specimen and is therefore an important technique in modern electron microscopy. However, the information contained in BSE-SEM images is up to now rarely quantitatively evaluated. The main challenge of quantitative BSE-SEM imaging is to relate the measured BSE intensity to the backscattering coefficient η and the (average) atomic number Z to derive chemical information from the BSE-SEM image. We propose a quantitative BSE-SEM method, which is based on the comparison of Monte-Carlo (MC) simulated and measured BSE intensities acquired from wedge-shaped electron-transparent specimens with known thickness profile. The new method also includes measures to improve and validate the agreement of the MC simulations with experimental data. Two different challenging samples (ZnS/Zn(Ox S1- x )/ZnO/Si-multilayer and PTB7/PC71 BM-multilayer systems) are quantitatively analysed, which demonstrates the validity of the proposed method and emphasises the importance of realistic MC simulations for quantitative BSE-SEM analysis. Moreover, MC simulations can be used to optimise the imaging parameters (electron energy, detection-angle range) in advance to avoid tedious experimental trial and error optimisation. Under optimised imaging conditions pre-determined by MC simulations, the BSE-SEM technique is capable of distinguishing materials with small composition differences.

Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities.

This manuscript provides an overview of the current state of the art in terms of the molecular modelling of the thermophysical properties of fluids. It is intended to manage the expectations and serve as guidance to practising physical chemists, chemical physicists and engineers in terms of the scope and accuracy of the more commonly available intermolecular potentials along with the peculiarities of the software and methods employed in molecular simulations while providing insights on the gaps and opportunities available in this field. The discussion is focused around case studies which showcase both the precision and the limitations of frequently used workflows.

Development of thermodynamically consistent machine-learning equations of state: Application to the Mie fluid.

A procedure for deriving thermodynamically consistent data-driven equations of state (EoS) for fluids is presented. The method is based on fitting the Helmholtz free energy using artificial neural networks to obtain a closed-form relationship between the thermophysical properties of fluids (FE-ANN EoS). As a proof-of-concept, an FE-ANN EoS is developed for the Mie fluids, starting from a database obtained by classical molecular dynamics simulations. The FE-ANN EoS is trained using first- (pressure and internal energy) and second-order (e.g., heat capacities, Joule-Thomson coefficients) derivative data. Additional constraints ensure that the data-driven model fulfills thermodynamically consistent limits and behavior. The results for the FE-ANN EoS are shown to be as accurate as the best available analytical model while being developed in a fraction of the time. The robustness of the "digital" equation of state is exemplified by computing physical behavior it has not been trained on, for example, fluid phase equilibria. Furthermore, the model's internal consistency is successfully assessed using Brown's characteristic curves.

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Calcite.

In poorly consolidated carbonate rock reservoirs, solids production risk, which can lead to increased environmental waste, can be mitigated by injecting formation-strengthening chemicals. Classical atomistic molecular dynamics (MD) simulation is employed to model the interaction of polyacrylamide-based polymer additives with a calcite structure, which is the main component of carbonate formations. Amongst the possible calcite crystal planes employed as surrogates of reservoir rocks, the (1 0 4) plane is shown to be the most suitable surrogate for assessing the interactions with chemicals due to its stability and more realistic representation of carbonate structure. The molecular conformation and binding energies of pure polyacrylamide (PAM), hydrolysed polyacrylamide in neutral form (HPAM), hydrolysed polyacrylamide with 33% charge density (HPAM 33%) and sulfonated polyacrylamide with 33% charge density (SPAM 33%) are assessed to determine the adsorption characteristics onto calcite surfaces. An adsorption-free energy analysis, using an enhanced umbrella sampling method, is applied to evaluate the chemical adsorption performance. The interaction energy analysis shows that the polyacrylamide-based polymers display favourable interactions with the calcite structure. This is attributed to the electrostatic attraction between the amide and carboxyl functional groups with the calcite. Simulations confirm that HPAM33% has a lower free energy than other polymers, presumably due to the presence of the acrylate monomer in ionised form. The superior chemical adsorption performance of HPAM33% agrees with Atomic Force Microscopy experiments reported herein.

Defect-Dependent Corrugation in Graphene.

Graphene's intrinsically corrugated and wrinkled topology fundamentally influences its electronic, mechanical, and chemical properties. Experimental techniques allow the manipulation of pristine graphene and the controlled production of defects which allows one to control the atomic out-of-plane fluctuations and thus tune graphene's properties. Here, we perform large scale machine learning-driven molecular dynamics simulations to understand the impact of defects on the structure of graphene. We find that defects cause significantly higher corrugation leading to a strongly wrinkled surface. The magnitude of this structural transformation strongly depends on the defect concentration and specific type of defect. Analyzing the atomic neighborhood of the defects reveals that the extent of these morphological changes depends on the preferred geometrical orientation and the interactions between defects. While our work highlights that defects can strongly affect graphene's morphology, it also emphasizes the differences between distinct types by linking the global structure to the local environment of the defects.

SGTPy: A Python Code for Calculating the Interfacial Properties of Fluids Based on the Square Gradient Theory Using the SAFT-VR Mie Equation of State.

In this work, we showcase SGTPy, a Python open-source code developed to calculate interfacial properties (interfacial concentration profiles and interfacial or surface tension) for pure fluids and fluid mixtures. SGTPy employs the Square Gradient Theory (SGT) coupled to the Statistical Associating Fluid Theory of Variable Range employing a Mie potential (SAFT-VR-Mie). SGTPy uses standard Python numerical packages (i.e., NumPy, SciPy) and can be used under Jupyter notebooks. Its features are the calculation of phase stability, phase equilibria, interfacial properties, and the optimization of the SGT and SAFT parameters for vapor-liquid, liquid-liquid and vapor-liquid-liquid equilibria for pure fluids and multicomponent mixtures. Phase equilibrium calculations include two-phase and multiphase flash, bubble and dew points, and the tangent plane distance. For the computation of interfacial properties, SGTPy incorporates several options to solve the interfacial concentration, such as the path technique, an auxiliary time function, and orthogonal collocation. Additionally, the SGTPy code allows the inclusion of subroutines from other languages (e.g., Fortran, and C++) through Cython and f2py Python tools, which opens the possibility for future extensions or recycling tested and optimized subroutines from other codes. Supporting Information includes a review of the theoretical expressions required to couple SAFT-VR-Mie equation of state with the SGT. The use and capabilities of SGTPy are illustrated through step by step examples written on Jupyter notebooks for the cases of pure fluids and binary and ternary mixtures in bi- and three- phasic equilibria. The SGTPy code can be downloaded from https://github.com/gustavochm/SGTPy.

Nationality and sociocultural factors influence athlete development and sport outcomes: Perspectives from United States and Austrian youth alpine ski racing.

Geographical regions possess distinct sporting cultures that can influence athletic development from a young age. The United States (US) and Austria both produce elite alpine ski racers, yet have distinct sport structures (i.e., funding, skiing prominence). In this exploratory study, we investigated sport outcomes and psychological profiles in adolescent alpine ski racers attending skill development academies in the US (N= 169) and Austria (N= 209). Sport participation and psychological questionnaires (mental toughness, perfectionism, grit, coping, burnout) were administered to athletes. In Austria, athletes participated in fewer extracurricular sports, began competing and training younger, and accumulated less practice hours than athletes in the US. Athletes in the US reported greater burnout than athletes in Austria. Finally, in the US, women accumulated more practice hours and experienced more parental pressure than men, while men accumulated more practice hours in Austria. Austria's skiing-centric sport culture may encourage athletes to fully immerse into the sport, contributing to positive psychological outcomes. Reduced sport opportunities in the US beyond educational institutions may pressure athletes to practice more to ensure continued competitive skiing. Stressors for sport participation will be unique to gender in each country though, given their implicit gender stigmas for sport participation.

Equation of state and force fields for Feynman-Hibbs-corrected Mie fluids. II. Application to mixtures of helium, neon, hydrogen, and deuterium.

We extend the statistical associating fluid theory of quantum corrected Mie potentials (SAFT-VRQ Mie), previously developed for pure fluids [Aasen et al., J. Chem. Phys. 151, 064508 (2019)], to fluid mixtures. In this model, particles interact via Mie potentials with Feynman-Hibbs quantum corrections of first order (Mie-FH1) or second order (Mie-FH2). This is done using a third-order Barker-Henderson expansion of the Helmholtz energy from a non-additive hard-sphere reference system. We survey existing experimental measurements and ab initio calculations of thermodynamic properties of mixtures of neon, helium, deuterium, and hydrogen and use them to optimize the Mie-FH1 and Mie-FH2 force fields for binary interactions. Simulations employing the optimized force fields are shown to follow the experimental results closely over the entire phase envelopes. SAFT-VRQ Mie reproduces results from simulations employing these force fields, with the exception of near-critical states for mixtures containing helium. This breakdown is explained in terms of the extremely low dispersive energy of helium and the challenges inherent in current implementations of the Barker-Henderson expansion for mixtures. The interaction parameters of two cubic equations of state (Soave-Redlich-Kwong and Peng-Robinson) are also fitted to experiments and used as performance benchmarks. There are large gaps in the ranges and properties that have been experimentally measured for these systems, making the force fields presented especially useful.

Device and method matter: A critical evaluation of eccentric hamstring muscle strength assessments.

Equivocal findings exist on isokinetic and Nordic hamstring exercise testing of eccentric hamstring strength capacity. Here, we propose a critical comparison of the mechanical output of hamstring muscles as assessed with either a dynamometer (IKD) or a Nordic hamstring device (NHD). Twenty-five volunteers (26 ± 3 years) took part in a counterbalanced repeated-measures protocol on both devices. Eccentric peak torque, work, angle of peak torque, bilateral strength ratios, and electromyography activity of the biceps femoris long head, semitendinosus and gastrocnemius muscles were assessed. There was a very poor correlation in eccentric peak torque between the devices (r < 0.58), with a systematic and proportional bias toward lower torque values on the IKD (~28%) and a high typical error (~19%) in IKD and NHD measurements comparison. Furthermore, participants performed a higher total eccentric work on IKD, reached peak torques at greater knee extension angles, and showed a greater side-to-side strength difference compared to the Nordic hamstring exercise. Gastrocnemius muscle activity was lower during the Nordic hamstring exercise. Reliability was low for work on NHD and for angle of peak torque and bilateral strength ratios on either device. We conclude that the evaluation of eccentric knee flexor strength depends on the testing conditions and even under standardized procedures, the IKD and NHD measure a different trait. Both tests have limitations in terms of assessing strength differences within an individual, and measurements of the angle of peak torque or side-to-side differences in eccentric knee flexor strength revealed low reliability and should be considered with caution.

Preventing injuries in alpine skiing giant slalom by shortening the vertical distance between the gates rather than increasing the horizontal gate offset to control speed.

BACKGROUND/AIM: To set a safe giant slalom course, speed needs to be controlled in certain sections. Speed may be reduced by adjusting how the gates are set on a course. We studied the effect of elements of course-setting, entrance speed and terrain incline on the mechanics of turning (ie, turn speed, turn radius, and ground reaction force and impulse). METHODS: During seven World Cup alpine giant slalom competitions, the course and terrain characteristics of the official racetracks and the mechanics of a professional-level athlete skiing the course immediately prior to competition were analysed with differential global navigation satellite system technology. Data were analysed using a linear mixed-effects model. RESULTS: Course-setting geometry (vertical gate distance and horizontal gate offset), entrance speed and terrain incline modulated the injury-relevant factor turn speed. Depending on the terrain, the speed throughout a turn can be reduced by 0.5 m/s either by shortening the vertical gate distance by 4.9-6.9 m (from -20% to -29%) or by increasing the horizontal gate offset by 2.8-3.2 m (from +33% to +55%). However, increasing the horizontal gate offset causes the skier to turn with a smaller minimal turn radius, increase maximal ground reaction force and also increase impulse. DISCUSSION: To reduce speed, we recommend decreasing the vertical gate distance rather than increasing the horizontal gate offset. Increasing horizontal gate offset would require the skiers to sharpen and prolong their turns (reducing turn radius), and this increases the acting ground reaction force and impulse and thus the athlete's fatigue.

Quantitative Analysis of Patellar Tendon After Total Knee Arthroplasty Using Echo Intensity: A Nonrandomized Controlled Trial of Alpine Skiing.

BACKGROUND: Despite the knee extensor weakness, less attention has been paid to the evaluation of patellar tendon after total knee arthroplasty (TKA). We previously observed patellar tendon hypertrophy after TKA. The purpose of this study is to reanalyze these ultrasound data to detect whether brightness mode ultrasound imaging reflects pathological changes of the patellar tendon after TKA. METHODS: Twenty-eight participants with post unilateral TKA were assigned to an intervention group or control group. The intervention group underwent a 12-week skiing program. Patellar tendon mechanical properties were obtained by combining isometric dynamometry, ultrasound imaging, and electromyography in operated knee and nonoperated knee. Luminosity ratio (LR) was measured using echo intensity in a relaxed and maximally loaded phase. RESULTS: Baseline comparisons revealed significant effects of the surgical side (P < .001) and loading phase (P = .017), but no interaction between leg and phase (P < .149). LR of the operated knee was significantly lower than LR of the nonoperated knee in relaxed (P < .001) and maximally loaded phases (P = .003). In addition, there was a significant correlation between LR of maximum phase and isometric knee extension torque (r2 = 0.156, P = .038). However, LR was not related to patellar tendon stiffness, Young's modulus, or strain. There was a significant time effect in knee extension torque, but no time effects on LR and tendon force. CONCLUSION: Patellar tendon LR is decreased along with degenerative change after TKA. Ultrasound imaging provides a promising metric to acquire in vivo patellar tendon pathological assessment after TKA.

Probing the Interfacial Behavior of Type IIIa Binary Mixtures Along the Three-Phase Line Employing Molecular Thermodynamics.

Interfacial properties such as interfacial profiles, surface activity, wetting transitions, and interfacial tensions along the three-phase line are described for a Type IIIa binary mixture. The methodological approach combines the square gradient theory coupled to the statistical associating fluid theory for Mie potentials of variable range, and coarse-grained molecular dynamics simulations using the same underlying potential. The water + n-hexane mixture at three-phase equilibrium is chosen as a benchmark test case. The results show that the use of the same molecular representation for both the theory and the simulations provides a complementary picture of the aforementioned mixture, with an excellent agreement between the molecular models and the available experimental data. Interfacial tension calculations are extended to temperatures where experimental data are not available. From these extrapolations, it is possible to infer a first order wetting transition at 347.2 K, where hexane starts to completely wet the water/vapor interface. Similarly, the upper critical end point is estimated at 486.3 K. Both results show a very good agreement to the available experimental information. The concentration profiles confirm the wetting behavior of n-hexane along with a strong positive surface activity that increases with temperature, contrasting the weak positive surface activity of water that decreases with temperature.

Aging-related changes of cognitive performance and stress regulation in high functioning elderly individuals.

This article aims to analyse long-term changes in cognitive performance and psychophysiological stress regulation in a specific sample of 10 young-old (age at pre-test: M ± SD = 63.2 ± 1.5) and 12 old-old (age at pre-test: M ± SD = 69 ± 2) persons possessing a high psychosocial status and a physically active lifestyle. Psychophysiological parameters were recorded prior to, during, and after the administration of a cognitive performance test battery. The measurements took place three times within a 6-month period, and again 6 years later in a follow-up test. Considering practice and habituation effects, findings provide no compelling evidence of an aging-associated cognitive decline in attention, multiple choice reaction performance, and information processing speed, either in the young-olds, or in the old-olds. Furthermore, psychophysiological stress regulation showed no long-term alteration regarding skin conductance level and heart rate. Based on these findings, it is assumed that psychosocial health and physical activity might contribute to the preservation of cognitive abilities and stress regulation into the 70s. Finally, this study demonstrated the significance of considering practice and habituation effects elicited through test repetitions in order to estimate long-term effects.

Aging-related changes in the relationship between the physical self-concept and the physical fitness in elderly individuals.

The paper focuses on long-term changes in parameters of self-perception (ie, physical self-concept, self-esteem, and self-efficacy), physical activity, and its relationship to physical fitness of healthy and active old adults. The sample of 22 physically active and healthy elderly (age Mt1  = 66.00) originates in an earlier skiing intervention study following a longitudinal study design with four time points of measurement over a period of 6 years. Self-reports on physical self-concept (PSK), general self-esteem and self-efficacy, and an activity index were assessed and compared to physical fitness data (VO2max and muscle strength). Significant time effects (over 6 years) were obtained with respect to global physical self-concept, endurance (PSK), and VO2max . Muscle strength turned out to be stable over time. The positive correlations between VO2max and the corresponding self-concept evaluation of endurance abilities diminished across the 6 years. Self-esteem correlated with the PSK scales and VO2max . In contrast to our expectation, self-esteem, self-efficacy, and activity level hardly predicted changes in the PSK scales, VO2max , and physical strength. Although VO2max and some parameters of the physical self-concept declined over the 6 years, results indicate that physical self-concept, self-esteem, self-efficacy, physical fitness, and physical activity display a complex pattern. The decrease in self-perception measured by the correlation of PSK and physical fitness suggests that self-concept of old adults is not sensitive to changes in physical fitness.

Trajectories of cardio-metabolic health in successful aging.

Maximal oxygen uptake (V̇O2max ) and muscle mass decrease with age. The loss of cardiorespiratory fitness and muscle strength is accelerated with physical inactivity and has well-documented consequences for morbidity and all-cause mortality. Participation in exercise training programs will improve one or more of the cardio-metabolic risk factors, but the long-term effects of such programs are questionable. Here, we re-examined 25 old (72 ± 4 years.) men and women who considered him/herself as "success-full agers" and were participants in a 3-month alpine skiing training program 6 years earlier. The program focused on healthy aging and included health questionnaires, measurement of lipids and glycemic parameters in blood and a VO2max test. Thirteen and 12 subjects were in the intervention (IG) and the control group (CG), respectively. In response to the training program, subjects improved their cardio-metabolic risk factors. However, after 6 years all positive effects had disappeared. Approximately 80% of the subjects had total cholesterol and LDL cholesterol above and HDL cholesterol below the recommended values, but these subjects remained the most metabolically deteriorated, including an increase in fasting glucose concentrations. We conclude that people seem to follow their individual trajectory in terms of cardio-metabolic risk factors, and participation in a relatively short lasting exercise training program with emphasis on healthy aging does not change that. Long-lasting change in lifestyle probably requires a continued attentional focus, goal setting, and feedback.

Effect of aging on muscle and tendon properties in highly functioning elderly people.

This study analyzes long-term changes in muscle strength, muscle architecture, and patellar tendon mechanical properties in a specific sample of physically active elderly people. Twenty-two participants were re-examined from a former 12-week-long skiing intervention study: 11 from the intervention group (IG: 7 ♀, 4 ♂; 67 ± 3 years) and 11 from the control group (CG: 6 ♀, 5 ♂; 66 ± 4 years). Muscle architecture, strength endurance, maximum torque, and tendon properties were analyzed three times within 6 months, and again 6 years later in a follow-up test. No changes in either group could be observed between June 2009 and April 2015 in any parameter. This can be interpreted positively because no age-related decreases were found. Although our participants were physically active from the very beginning (>150 min/wk), it must be noted that the intensity of the physical activity was too low to provoke physiological improvements in leg strength or muscle/tendon morphology.

Aging in high functioning elderly persons: study design and analyses of behavioral and psychological factors.

This article aims to (a) describe the study design of a 6-year follow-up multidisciplinary research project on aging, (b) report the psychosocial characteristics of the sample in detail, and (c) evaluate aging-related changes of health, physical activity, and psychosocial characteristics in 10 young-old (age at pre-test: M ± SD = 63.2 ± 1.5) and 12 old-old (age at pre-test: M ± SD = 69 ± 2) individuals. Both age groups consist of individuals displaying a high health status, a high extent of physical activity, high levels of psychosocial properties in the dimensions of well-being, life satisfaction, self-concept, body image, self-esteem, and self-efficacy, as well as a low general depression index. Psychosocial characteristics demonstrated a stable pattern over a period of nearly 6 years in both age groups with the exceptions of physical activity, satisfaction with children, general depression, and self-efficacy. Furthermore, physical self-concept decreased in old-old adults, whereas the young-olds showed no change. We assume that a high psychosocial status and a physically active lifestyle play an important role for mastering aging successfully in two life phases, each of which has its own challenges for older individuals. The decline in the physical self-concept of old-olds is interpreted as a first sign of subjective aging. Its association with losses in physical performance should be addressed in future studies. Finally, aging-related changes should be monitored on an individual level in order to capture the complex dynamic of aging that is not considered in analyses of between-person differences or averages.

Assembly of porous smectic structures formed from interlocking high-symmetry planar nanorings.

Materials comprising porous structures, often in the form of interconnected concave cavities, are typically assembled from convex molecular building blocks. The use of nanoparticles with a characteristic nonconvex shape provides a promising strategy to create new porous materials, an approach that has been recently used with cagelike molecules to form remarkable liquids with "scrabbled" porous cavities. Nonconvex mesogenic building blocks can be engineered to form unique self-assembled open structures with tunable porosity and long-range order that is intermediate between that of isotropic liquids and of crystalline solids. Here we propose the design of highly open liquid-crystalline structures from rigid nanorings with ellipsoidal and polygonal geometry. By exploiting the entropic ordering characteristics of athermal colloidal particles, we demonstrate that high-symmetry nonconvex rings with large internal cavities interlock within a 2D layered structure leading to the formation of distinctive liquid-crystalline smectic phases. We show that these smectic phases possess uniquely high free volumes of up to ∼95%, a value significantly larger than the 50% that is typically achievable with smectic phases formed by more conventional convex rod- or disklike mesogenic particles.