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1.
Ultramicroscopy ; 264: 113995, 2024 May 27.
Artículo en Inglés | MEDLINE | ID: mdl-38851016

RESUMEN

A time-dependent reaction-diffusion model was elaborated to better understand the dynamical growth of contamination on surfaces illuminated by an electron beam. The goal of this work was to fully describe the flow of hydrocarbon molecules, denoted as contaminants, and their polymerization in the irradiated area with the number of parameters reduced to a minimum necessary. It was considered that the diffusion process of contaminants is driven by the gradient of their surface density generated by the impact of a circular homogeneous electron beam. The contribution of the residual gas atmosphere in the instrument was described by the tendency to reestablish the initial equilibrium surface density of contaminants before irradiation. The four unknown parameters of the model, the electron interaction cross-section, the diffusion coefficient, the initial surface density of contaminants, and the frequency of the supply of contaminants from the residual gas atmosphere were determined by comparing the modeled contamination growth with experimental results. The experiments were designed such that the influence of the single parameters could be unequivocally separated. To follow the dynamical evolution of the system and to generate time-resolved distinct experimental data, successive contamination measurements were performed at short time intervals up to 20 min. The local height and shape of the grown contamination were quantified by evaluating high-angle annular dark-field (HAADF) scanning-transmission- electron-microcopy (STEM) image intensities and corresponding Monte-Carlo simulations. Our model also applies to nonhomogeneous initial conditions like the reduced local surface density of contaminants after previous beam-showering. The dynamic analyses of this process might provide hints regarding the relative size of the contaminant molecules and also indicate some measures for the reduction of contamination growth.

2.
Nanotechnology ; 35(29)2024 May 01.
Artículo en Inglés | MEDLINE | ID: mdl-38631325

RESUMEN

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.

3.
Polymers (Basel) ; 16(4)2024 Feb 10.
Artículo en Inglés | MEDLINE | ID: mdl-38399872

RESUMEN

This study investigates the interaction of polyacrylamide (PAM) of different functional groups (sulfonate vs. carboxylate) and charge density (30% hydrolysed vs. 10% hydrolysed) with calcium carbonate (CaCO3) via atomic force microscopy (AFM) and partly via molecular dynamic (MD) simulations. The PAM used were F3330 (30% hydrolysed), AN125 (25% sulfonated), and AN910 (% hydrolysed). A total of 100 ppm of PAMs was prepared in 0.1% NaCl, 3% NaCl, and 4.36% NaNO3 to be employed in AFM experiments, while oligomeric models (30 repeating units) of hydrolysed polyacrylamide (HPAM), sulfonated polyacrylamide (SPAM), and neutral PAM (NPAM) were studied on a model calcite surface on MD simulations. AFM analysis indicated that F3330 has a higher average adhesion and interaction energy with CaCO3 than AN125 due to the bulky sulfonate side group of AN125 interfering with SPAM adsorption. Steric repulsion of both PAMs was similar due to their comparable molecular weights and densities of the charged group. In contrast, AN910 showed lower average adhesion and interaction energy, along with slightly longer steric repulsion with calcite than F3330, suggesting AN910 adopts more loops and tails than the slightly flatter F3330 configuration. An increase in salt concentration from 0.1% to 3% NaCl saw a reduction in adhesion and interaction energy for F3330 and AN125 due to charge screening, while AN910 saw an increase, and these values increased further at 4.36% NaNO3. MD simulations revealed that the salt ions in the system formed salt bridges between PAM and calcite, indicating that the adhesion and interaction energy observed from AFM are likely to be the net balance between PAM charged group screening and salt bridging by the salt ions present. Salt ions with larger bare radii and smaller hydrated radii were shown to form stronger salt bridges.

4.
J Phys Chem B ; 128(2): 551-566, 2024 Jan 18.
Artículo en Inglés | MEDLINE | ID: mdl-38181201

RESUMEN

This work reports the computation and modeling of the self-diffusivity (D*), shear viscosity (η*), and thermal conductivity (κ*) of the Mie fluid. The transport properties were computed using equilibrium molecular dynamics simulations for the Mie fluid with repulsive exponents (λr) ranging from 7 to 34 and at a fixed attractive exponent (λa) of 6 over the whole fluid density (ρ*) range and over a wide temperature (T*) range. The computed database consists of 17,212, 14,288, and 13,099 data points for self-diffusivity, shear viscosity, and thermal conductivity, respectively. The database is successfully validated against published simulation data. The above-mentioned transport properties are correlated using artificial neural networks (ANNs). Two modeling approaches were tested: a semiempirical formulation based on entropy scaling and an empirical formulation based on density and temperature as input variables. For the former, it was found that a unique formulation based on entropy scaling does not yield satisfactory results over the entire density range due to a divergent and incorrect scaling of the transport properties at low densities. For the latter empirical modeling approach, it was found that regularizing the data, e.g., modeling ρ*D* instead of D*, ln η* instead of η*, and ln κ* instead of κ*, as well as using the inverse of the temperature as an input feature, helps to ease the interpolation efforts of the artificial neural networks. The trained ANNs can model seen and unseen data over a wide range of density and temperature. Ultimately, the ANNs can be used alongside equations of state to regress effective force field parameters from volumetric and transport data.

5.
Front Physiol ; 14: 1220969, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37920802

RESUMEN

Shoulder pain is common in persons with spinal cord injury and has been associated with wheelchair use. Fatigue related compensation strategies have been identified as possibly impacting the development of shoulder injury and pain. The purpose of this study was to investigate the progression of performance fatigability (i.e., decline in objective measure of performance including neuromuscular activation and increase in heart rate) and perceived fatigability (i.e., increased perceived exertion) during a 15-min fatigue protocol including maximum voluntary overground wheelchair propulsion. Fifty participants with paraplegic spinal cord injury completed three 4-min rounds of wheelchair propulsion, separated by 90 s of rest, on a figure-8 course consisting of two turns and full stops per lap in their manual wheelchairs (ClinicalTrials.gov: NCT03153033). Electromyography (EMG) signal of five muscles acting on the shoulder joint, heart rate (HR), and rate of perceived exertion (RPE) were measured at the beginning and end of every 4 min of propulsion. Root Mean Square (RMS) and Mean Power Frequency were calculated from EMG data. There was a significant increase in %RMS of the pectoralis major pars sternalis and trapezius pars descendens, HR, and RPE with greatest changes during the first 4 min of the protocol. The observed changes in neuromuscular activation in only two of the shoulder muscles may impact muscular imbalances and the development of shoulder injuries and should be further studied. The current study gives clearer insight into the mechanisms of performance fatigability and perceived fatigability throughout a wheelchair propulsion fatigue protocol.

6.
Polymers (Basel) ; 15(20)2023 Oct 10.
Artículo en Inglés | MEDLINE | ID: mdl-37896286

RESUMEN

In this work, the interaction of hydrolysed polyacrylamide (HPAM) of two molecular weights (F3330, 11-13 MDa; F3530, 15-17 MDa) with calcium carbonate (CaCO3) was studied via atomic force microscopy (AFM). In the absence of polymers at 1.7 mM and 1 M NaCl, good agreement with DLVO theory was observed. At 1.7 mM NaCl, repulsive interaction during approach at approximately 20 nm and attractive adhesion of approximately 400 pN during retraction was measured, whilst, at 1 M NaCl, no repulsion during approach was found. Still, a significantly larger adhesion of approximately 1400 pN during retraction was observed. In the presence of polymers, results indicated that F3330 displayed higher average adhesion (450-625 pN) and interaction energy (43-145 aJ) with CaCO3 than F3530's average adhesion (85-88 pN) and interaction energy (8.4-11 aJ). On the other hand, F3530 exerted a longer steric repulsion distance (70-100 nm) than F3330 (30-70 nm). This was likely due to the lower molecular weight. F3330 adopted a flatter configuration on the calcite surface, creating more anchor points with the surface in the form of train segments. The adhesion and interaction energy of both HPAM with CaCO3 can be decreased by increasing the salt concentration. At 3% NaCl, the average adhesion and interaction energy of F3330 was 72-120 pN and 5.6-17 aJ, respectively, while the average adhesion and interaction energy of F3530 was 11.4-48 pN and 0.3-2.98 aJ, respectively. The reduction of adhesion and interaction energy was likely due to the screening of the COO- charged group of HPAM by salt cations, leading to a reduction of electrostatic attraction between the negatively charged HPAM and the positively charged CaCO3.

7.
Molecules ; 28(17)2023 Aug 31.
Artículo en Inglés | MEDLINE | ID: mdl-37687196

RESUMEN

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.

8.
Front Sports Act Living ; 5: 1186199, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37476163

RESUMEN

Current trends in attacking strategies and increases in external workload have led to a need for fast and well-conditioned athletes in modern soccer. More recently, progressions in speed, coordination, power and endurance were found over a decade in elite Austrian youth players. However, possible confounders such as relative age, maturation, learning effects, and academy philosophy may have influenced these changes. The present study aimed to determine the decade effect on fitness under statistical control of players' exact age, height, body mass, test location as well as total number of pretests and time interval between test and pretest. Players annually completed a battery of anthropometric, general and soccer-specific fitness tests. MANCOVA was calculated to identify the overall impacts of the covariates on fitness. To balance the covariates of initially 2,530 "former" (2002 to 2005) and 2,611 "recent" (2012 to 2015) players, 1:1 nearest neighbor propensity score (PS) matching was used, resulting in 587 U13, 573 U14, 475 U15, 325 U16, 262 U17, and 129 U18 matched pairs. The decade effect on fitness was assessed by independent t-tests and Cohen's d separately at each age group. Superior performances of recent players were found for linear sprint across all age categories (d = 0.154-0.476) as well as for agility (d = 0.125-0.340) and change-of-direction speed (d = 0.172-0.466) in U15 to U18. Reaction speed increased in U13 (d = 0.288) and U15 (d = 0.310). Flexibility reduced over the decade in all age categories (d = -0.151 to -0.589) and upper-limb power decreased (d = -0.278 to -0.347) in U13 and U14. Balancing the covariate distribution via PS matching generally confirmed previous findings, with fitness decade effects reflecting the athletic needs for modern soccer. Since fitness performance changed over time, reference values should be periodically updated. Coaches favor both physical and cognitive fast players nowadays. Thus, training should target all aspects of speed, without disregarding flexibility, upper-limb power and other preventive strategies that keep the players on the pitch.

9.
Front Sports Act Living ; 5: 1133777, 2023.
Artículo en Inglés | MEDLINE | ID: mdl-37152109

RESUMEN

Introduction: Numerous researches concentrate on examining and preparing high-level male cross-country skiers, with a significant number of tests being conducted on roller skis. However, there is a scarcity of research on the testing and preparation of younger male and female athletes ranging from 10 to 16 years old. The main purpose of this research was to determine if certain cross-country (XC) skiing tests and maturity status are indicators of performance in youth cross-country skiing; to examine any differences in performance between young males and females; and to establish non-invasive diagnostic tools for assessing performance. Methods: Fifty-eight young XC skiers (36 boys; 12.88 ± 1.19 yrs and 22 girls; 12.79 ± 1.09 yrs) performed specific XC skiing maximal speed tests consisting of short (50 m) flat and uphill distances (30/40 m). Results were correlated with on snow XC skiing performance (PXC) based on one skating (including an agility parcours) and one classical distance competition. Results: The key findings of this research were: 1) Age and maturity status were associated to boys'and girls' PXC; 2) Significant moderate to high correlations between girls' and boys' short duration XC skiing sprint performance 30-50 m (double poling (DP) flat and uphill, free skating, leg skating and V1 uphill skating) and PXC were revealed; 3) In general, the best prediction for PXC (Boys and Girls) was found to be the asymmetrical uphill (V1 40 m uphill) sub-technique; and 50 m DP (flat) while Boys' PXC was determined by V1 skating and girls' performance mainly by 50 m free skating (flat); 4) When using maturity offset as a confounding variable, boys' and girls' PXC was still highly associated with short duration skiing tests. Discussion: In conclusion, the use of simple, non-invasive XC skiing sprint tests for evaluating PXC can be beneficial for ski clubs, specialized schools, or skiing federations in identifying and training young talented skiers. Further, this result demonstrates that skiing abilities such as short duration maximal speed and the proper use of different sub-techniques at high speeds during XC skiing is an important performance prerequisite.

10.
J Chem Phys ; 158(18)2023 May 14.
Artículo en Inglés | MEDLINE | ID: mdl-37161943

RESUMEN

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.

11.
Phys Chem Chem Phys ; 25(18): 12607-12628, 2023 May 10.
Artículo en Inglés | MEDLINE | ID: mdl-37114325

RESUMEN

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.

12.
J Microsc ; 289(1): 32-47, 2023 01.
Artículo en Inglés | MEDLINE | ID: mdl-36245312

RESUMEN

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.


Asunto(s)
Electrones , Microscopía Electrónica de Rastreo
13.
Front Physiol ; 13: 1017931, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-36338477

RESUMEN

Purpose: Whole body vibration (WBV) triggers anabolic responses in various tissues, including tendons, without requiring high force production. In this waitlist-controlled equivalence trial, we tested its clinical effectiveness as an alternative treatment for patellar tendinopathy against conventional heavy slow resistance training (HSR). Methods: Thirty-nine patients were randomized to either 3 months of WBV training (n = 13), HSR training (n = 11), or a waitlist control (WLC) group (n = 15). In a partly cross-over design, 14 patients of the WLC group were redistributed to one of the two intervention groups (5 in WBV, 9 in HSR). Pre- and post-intervention testing included pain assessments (VAS), functional limitations (VISA-P), knee extension strength and tendon morphological, mechanical and material properties. Follow-up measurements (VAS, VISA-P) were performed in the WBV and HSR groups 6 months after the intervention. Results: Comparisons with the WLC group revealed significant improvements in VISA-P and VAS scores after HSR (41%, p = 003; 54%, p = 0.005) and WBV (22%, p = 0.022; 56%, p = 0.031) training. These improvements continued until follow-up (HSR: 43%, 56%; WBV: 24%, 37%). Pre-post improvements in VAS scores were equivalent between WBV and HSR groups but inconclusive for the VISA-P score and all pre-test to follow up comparisons. The mid-tendon cross-sectional area was significantly reduced after WBV (-5.7%, p = 0.004) and HSR (-3.0%, p = 0.004) training compared to WLC although the equivalence test between interventions was inconclusive. Conclusion: Whole body vibration improved symptoms typically associated with patellar tendinopathy. This type of intervention is as effective as HSR against maximum pain, although equivalence could not be confirmed for other variables. The beneficial responses to WBV and HSR treatments persisted for 6 months after the end of the intervention. Clinical Trial Registration: https://www.drks.de/drks_web/setLocale_EN.do, identifier DRKS00011338.

14.
ACS Nano ; 16(7): 10775-10782, 2022 Jul 26.
Artículo en Inglés | MEDLINE | ID: mdl-35726839

RESUMEN

Experimental measurements have reported ultrafast and radius-dependent water transport in carbon nanotubes which are absent in boron nitride nanotubes. Despite considerable effort, the origin of this contrasting (and fascinating) behavior is not understood. Here, with the aid of machine learning-based molecular dynamics simulations that deliver first-principles accuracy, we investigate water transport in single-wall carbon and boron nitride nanotubes. Our simulations reveal a large, radius-dependent hydrodynamic slippage on both materials, with water experiencing indeed a ≈5 times lower friction on carbon surfaces compared to boron nitride. Analysis of the diffusion mechanisms across the two materials reveals that the fast water transport on carbon is governed by facile oxygen motion, whereas the higher friction on boron nitride arises from specific hydrogen-nitrogen interactions. This work not only delivers a clear reference of quantum mechanical accuracy for water flow in single-wall nanotubes but also provides detailed mechanistic insight into its radius and material dependence for future technological application.

15.
J Colloid Interface Sci ; 625: 328-339, 2022 Nov.
Artículo en Inglés | MEDLINE | ID: mdl-35717847

RESUMEN

HYPOTHESIS: Predicting the surface tension (SFT)-log(c) profiles of hydrocarbon surfactants in aqueous solution is computationally non-trivial, and empirically challenging due to the diverse and complex architecture and interactions of surfactant molecules. Machine learning (ML), combining a data-based and knowledge-based approach, can provide a powerful means to relate molecular descriptors to SFT profiles. EXPERIMENTS: A dataset of SFT for 154 model hydrocarbon surfactants at 20-30 °C is fitted to the Szyszkowski equation to extract three characteristic parameters (Γmax,KL and critical micelle concentration (CMC)) which are correlated to a series of 2D and 3D molecular descriptors. Key (∼10) descriptors were selected by removing co-correlation, and employing a gradient-boosted regressor model to rank feature importance and carry out recursive feature elimination (RFE). The hyperparameters of each target-variable model were fine-tuned using a randomised cross-validated grid search, to improve predictive ability and reduce overfitting. FINDINGS: The ML models correlate favourably with test experimental data, with R2= 0.69-0.87, and the merits and limitations of the approach are discussed based on 'unseen' hydrocarbon surfactants. The incorporation of a knowledge-based framework provides an appropriate smoothing of the experimental data which simplifies the data-driven approach and enhances its generality. Open-source codes and a brief tutorial are provided.


Asunto(s)
Micelas , Tensoactivos , Hidrocarburos , Aprendizaje Automático , Tensión Superficial , Agua
16.
Front Hum Neurosci ; 16: 850548, 2022.
Artículo en Inglés | MEDLINE | ID: mdl-35572009

RESUMEN

Introduction: Although a few studies suggest that young overweight to obese children and adolescents (YO) may have impaired postural control compared to young normal-weight (YN) peers, little information exists about how these two groups differ in the quality of the underlying balance strategies employed. Hence, the aim of the present study was a first comprehensive examination of the structural complexity of postural sways in these two cohorts during quiet bilateral standing. Methods: Nineteen YO secondary school students (13.0 ± 1.4 years; male = 10, female = 9) were carefully matched to YN controls (13.0 ± 1.5 years) for age, sex, height, and school. Mediolateral (ML) and anteriorposterior (AP) acceleration signals were recorded with an inertial measurement unit (IMU) positioned at the trunk while standing barefoot in two conditions: firm and foam support surface. The magnitude of postural fluctuations was obtained using the root mean square (RMS). The temporal structure of the signals was analyzed via sample entropy (SEn), largest Lyapunov exponent (LyE), and detrended fluctuation analysis (α-DFA) algorithm. Reliability was assessed using a test-retest design. Results: In both groups, foam standing caused higher postural fluctuations (higher RMS values) and reduced structural complexity (lower SEn values, higher LyE values, higher α-DFA values). In comparison to YN, YO exhibited a higher RMSAP. Especially in ML direction, the acceleration signals of the YO had higher repeatability (smaller SEn values), greater long-range correlations (higher α-DFA values), and lower local stability (higher LyE values). However, these observations were largely independent of the task difficulty. Except for α-DFAAP, the IMU approach proved reliable to characterize posture control. Discussion: Our outcomes confirm postural control deficits in YO compared to their YN peers and indicate impaired regulatory mechanisms reflected as rigidity. Such less complex patterns usually reflect diverse pathologies, are detrimental to compensate for internal or external perturbations, and are attributed to lower adaptability and task performance. Without targeted balance stimuli, YO likely end in a lifelong vicious circle of mutually dependent poor balance regulation and low physical activity.

17.
J Phys Chem B ; 126(5): 1085-1100, 2022 Feb 10.
Artículo en Inglés | MEDLINE | ID: mdl-35104134

RESUMEN

The boundary-driven molecular modeling strategy to evaluate mass transport coefficients of fluids in nanoconfined media is revisited and expanded to multicomponent mixtures. The method requires setting up a simulation with bulk fluid reservoirs upstream and downstream of a porous media. A fluid flow is induced by applying an external force at the periodic boundary between the upstream and downstream reservoirs. The relationship between the resulting flow and the density gradient of the adsorbed fluid at the entrance/exit of the porous media provides for a direct path for the calculation of the transport diffusivities. It is shown how the transport diffusivities found this way relate to the collective, Onsager, and self-diffusion coefficients, typically used in other contexts to describe fluid transport in porous media. Examples are provided by calculating the diffusion coefficients of a Lennard-Jones (LJ) fluid and mixtures of differently sized LJ particles in slit pores, a realistic model of methane in carbon-based slit pores, and binary mixtures of methane with hypothetical counterparts having different attractions to the solid. The method is seen to be robust and particularly suited for the study of study of transport of dense fluids and liquids in nanoconfined media.

18.
Polymers (Basel) ; 14(3)2022 Jan 20.
Artículo en Inglés | MEDLINE | ID: mdl-35160401

RESUMEN

Carbonate rock strengthening using chemical techniques is a strategy to prevent excessive fines migration during oil and gas production. We provide herein a study of the adsorption of three types of hydrolysed polyacrylamide (HPAM) of different molecular weight (F3330S, 11-13 MDa; F3530 S, 15-17 MDa; F3630S, 18-20 MDa) onto calcium carbonate (CaCO3) particles via spectrophotometry using a Shimadzu UV-2600 spectrometer. The results are compared to different adsorption isotherms and kinetic models. The Langmuir isotherm shows the highest correlation coefficient (R2 > 0.97) with equilibrium parameters (RL) ranging between 0 and 1 for all three HPAMs, suggesting a favorable monolayer adsorption of HPAM onto CaCO3. The adsorption follows pseudo-second order kinetics, indicating that the interaction of HPAM with CaCO3 is largely dependent on the adsorbate concentration. An adsorption plot reveals that the amount of HPAM adsorbed onto CaCO3 at equilibrium increases with higher polymer molecular weight; the equilibrium adsorbed values for F3330S, F3530S and F3630S are approximately 0.24 mg/m2, 0.31 mg/m2, and 0.43 mg/m2, respectively. Zeta potential analysis shows that CaCO3 has a zeta potential of +12.32 mV, which transitions into negative values upon introducing HPAM. The point of zero charge (PZC) is observed at HPAM dosage between 10 to 30 ppm, in which the pH here lies between 9-10.

19.
J Sport Health Sci ; 11(1): 14-20, 2022 01.
Artículo en Inglés | MEDLINE | ID: mdl-34852295

RESUMEN

BACKGROUND: During an experiment, a ski racer equipped with various measurement devices suffered an anterior cruciate ligament (ACL) rupture in his right knee. The aim of this study was to describe the underlying injury mechanism from a functional perspective. METHODS: Eight giant slalom turns (i.e., 4 left turns), followed by 1 left turn at which the ACL injury occurred, were recorded by 2 video cameras, electromyography of 4 relevant muscle groups, inertial measurement units to measure knee and hip angles, and pressure insoles to determine ground reaction forces. RESULTS: Due to a loss of balance, the ski racer began to slide sideways at the apex of a left turn. During sliding, his right (outside) leg was actively abducted upward without touching the ground. The ski racer then attempted to stand up again by dropping his leg back towards the snow surface. The end of this dropping was accompanied by a decrease in electromyographic activity in the knee stabilizing muscles. Once the inside edge of the outer ski caught the snow surface, a rapidly increasing peak force, knee flexion, and an aggressive sudden activation of the vastus medialis muscle were observed, while biceps femoris and rectus femoris further decreased their activation levels. This likely resulted in excessive anterior translation of the tibia relative to the femur, causing damage to the ACL. CONCLUSION: Our example emphasizes that ski racers should not get up until they stop sliding. Remember: "When you're down, stay down."


Asunto(s)
Lesiones del Ligamento Cruzado Anterior , Esquí , Fenómenos Biomecánicos , Humanos , Articulación de la Rodilla , Músculo Cuádriceps/fisiología , Esquí/lesiones
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