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This study presents a computational analysis of fluid flow characteristics around two staggered arranged square cylinders using the Lattice Boltzmann Method (LBM). With Reynolds number (Re) fixed at 200, numerical simulations explore the influence of varying gap ratios (G) ranging from 0 to 10 times the cylinder size. Emphasis is placed on understanding the impact of cylinders spacing on flow structure mechanisms and induced forces. Investigation of fluid flow parameters includes vorticity behavior, pressure streamlines, and variations in drag and lift coefficients alongside the Strouhal number under different values of G. From the results, four distinct flow patterns emerge: single bluff body flow, flip flopping flow, modulated synchronized flow, and synchronized flow, each exhibiting unique characteristics. This study reveals the strong dependence of fluid forces on G, with low spacing values leading to complex vortex structures and fluctuating forces influenced by jet flow effects. At higher spacing values, proximity effects between cylinders diminish, resulting in a smoother periodic flow. The Strouhal number, average drag force and the rms values of drag and lift force coefficients vary abruptly at narrow gaps and become smooth at higher gap ratios. Unlike the tandem and side-by-side arrangements the staggered cylinders arrangement is found to have significant impact on the pressure variations around both cylinders. Overall, this research could contribute to a comprehensive understanding of staggered cylinder arrangements and their implications for engineering applications., (© 2024. The Author(s).)

The zero band gap of pure graphene is a well-known issue that limits some specific applications of graphene in opto- and microelectronics. This led to several research studies in the so-called van der Waals composites (known as heterostructures, or heterojunctions), where two monolayers of different materials are stacked and held together by dispersive interactions. In this paper, we introduced and considered a single layer of brucite Mg(OH) 2 , an overlooked 2D material that can be easily produced by exfoliation (like graphene from graphite), for the creation of the heterojunction. First principles simulations showed that brucite/graphene composites can modify the electronic properties (position of the Dirac cone with respect to the Fermi level and band gap) according to the crystallographic stacking and the presence of point defects. The present work represents then an important step forward in understanding and finding new ways to design two-dimensional materials with tailored electronic and physical properties., (© 2023. The Author(s).)

CO 2 hydrogenation to methanol has the potential to serve as a sustainable route to a wide variety of hydrocarbons, fuels and plastics in the quest for net zero. Synergistic Pd/In 2 O 3 (Palldium on Indium Oxide) catalysts show high CO 2 conversion and methanol selectivity, enhancing methanol yield. The identity of the optimal active site for this reaction is unclear, either as a Pd-In alloy, proximate metals, or distinct sites. In this work, we demonstrate that metal-efficient Pd/In 2 O 3 species dispersed on Al 2 O 3 can match the performance of pure Pd/In 2 O 3 systems. Further, we follow the evolution of both Pd and In sites, and surface species, under operando reaction conditions using X-ray Absorption Spectroscpy (XAS) and infrared (IR) spectroscopy. In doing so, we can determine both the nature of the active sites and the influence on the catalytic mechanism., (© 2023 The Authors. Angewandte Chemie International Edition published by Wiley-VCH GmbH.)

The present work reports a dataset on the crystal structure, optical properties (complex dielectric function and refractive index), infrared, reflectance and Raman spectra, and electronic properties (band structure and density of states) of the 1 M -polytype of phlogopite [1]. This phyllosilicate presents chemical formula K(Mg,Fe) 3 (Si 3 Al)O 10 (OH) 2 , with Mg/Fe ratio ≥ 2. The dataset was obtained from Density Functional Theory (DFT) simulations at B3LYP-D* level, i.e., with the hybrid functional B3LYP corrected with an ad hoc DFT-D2 scheme, and all-electron Gaussian-type orbitals basis sets for all atoms in the unit cell. Furthermore, experimental confocal Raman micro-spectrometry data (spectra) collected on a single crystal phlogopite specimen are reported. The quality of the dataset was assessed by comparing the results with available X-ray diffraction and IR/Raman spectroscopy data reported in literature. The reported complete dataset is a reference for future studies in fundamental georesource exploration and exploitation, applied mineralogy, geology, and material science., (© 2023 The Authors. Published by Elsevier Inc.)

Economic models predict that rational decision makers' choices between a constant, "safe" option and a variable, "risky" option leading, on average, to the same payoff, should be random. However, a wealth of research has revealed that, when faced with risky decisions, both human and nonhuman animals deviate from economic rationality. According to the risk-sensitivity theory, individuals should prefer a safe option when they are in a positive energy state and a risky option when they are in a negative energy state. The abundance/risk hypothesis proposes that individuals should prefer risky options when diet quality exceeds their nutritional requirements. We tested how energy budget affects decision making under risk by presenting 22 capuchins belonging to two colonies (IT: N = 12, US: N = 10) with a risky choice task. Capuchins had to choose between a constant option (always four food items) and a variable option (one or seven food items with a 50% probability) in two conditions. In the Low-energy condition capuchins were tested before their main meal, whereas in the High-energy condition they were tested following a high-caloric meal. In neither colony did we find a significant difference between conditions, suggesting that the energy budget did not affect risk preferences. However, we found differences between colonies in their general response to risky choices: US capuchins were more risk-prone after selecting a safe option than a risky option and after selecting a bad (one food item) than a good (seven food items) risky option, whereas this did not hold true in IT capuchins. Furthermore, in the IT colony, males were more risk-prone under the High-energy condition compared to the Low-energy condition. Subtle differences in individual characteristics, management conditions, or stochastic founder effects may be implied, with relevant consequences for the outcomes of research on risky decision-making across laboratories., (© 2023 The Authors. American Journal of Primatology published by Wiley Periodicals LLC.)

Long-range interactions are relevant in the physical description of materials, even for those where other stronger bonds give the leading contributions. In this work, we demonstrate this assertion by simulating the infrared and Raman spectra of aragonite, an important calcium carbonate polymorph (space group Pmcn) in geological, biological and materials science fields. To this aim, we used Density Functional Theory methods and two corrections to include long-range interactions (DFT-D2 and DFT-D3). The results were correlated to IR spectroscopy and confocal Raman spectrometry data, finding a very good agreement between theory and experiments. Furthermore, the evolution of the IR/Raman modes up to 25 GPa was described in terms of mode-Grüneisen's parameters, which are useful for geological and materials science applications of aragonite. Our findings clearly show that weak interactions are of utmost importance when modelling minerals and materials, even when they are not the predominant forces., (© 2023. The Author(s).)

After removal of an infiltrative BCC of the auditory meatus, a soft tissue defect of the temporal-mastoid area with bone exposure, needed reconstruction. Several options have been taken into account and a simple yet effective solution has been found following the spare-parts principle. The ear lobe, preserved during cancer removal, was split and used as a thin skin flap. Adequate coverage of the bone exposure and resurfacing of the external auditory canal was obtained with minimal donor site morbidity and a short surgery in a fragile patient with several comorbidities. The spare-parts strategy can provide successful solution to difficult reconstructive cases regardless of the anatomical area., Competing Interests: Conflict of interestNo conflicts of interest exist., (© The Author(s) 2021.)

Both the latest European guidelines on chronic coronary syndromes and the American guidelines on chest pain have underlined the importance of noninvasive imaging to select patients to be referred to invasive angiography. Nevertheless, although coronary stenosis has long been considered the main determinant of inducible ischemia and symptoms, growing evidence has demonstrated the importance of other underlying mechanisms (e.g., vasospasm, microvascular disease, energetic inefficiency). The search for a pathophysiology-driven treatment of these patients has therefore emerged as an important objective of multimodality imaging, integrating "anatomical" and "functional" information. We here provide an up-to-date guide for the choice and the interpretation of the currently available noninvasive anatomical and/or functional tests, focusing on emerging techniques (e.g., coronary flow velocity reserve, stress-cardiac magnetic resonance, hybrid imaging, functional-coronary computed tomography angiography, etc.), which could provide deeper pathophysiological insights to refine diagnostic and therapeutic pathways in the next future., (Copyright © 2022 Elsevier B.V. All rights reserved.)

A large number of studies has demonstrated that abnormalities of coronary microcirculation may be responsible for both acute and chronic cardiac ischemic syndromes. In clinical practice the microvascular origin of myocardial ischemia and angina is usually considered in patients who are found to have normal or near-normal coronary arteries at angiography. In this article, we review the diagnostic approach to patients with suspected coronary microvascular dysfunction as a cause of ischemic syndromes and also suggest a classification of chronic and acute microvascular coronary ischemic syndrome, including myocardial infarction with normal coronary arteries., (Copyright © 2021 Elsevier Inc. All rights reserved.)

Up to 50% of patients presenting with stable, mainly exercise-induced, chest pain and 10-20% of those admitted to hospital with chest pain suggesting an acute coronary syndrome show normal or near-normal coronary arteries at angiography. Coronary microvascular dysfunction (CMD) is a major cause of symptoms in these patients. However, controversial data exist about their prognosis. In this article, we critically review characteristics and results of the main studies that assessed clinical outcome of patients with angina chest pain and nonobstructive coronary artery disease presenting with either a stable angina pattern or an acute coronary syndrome. Published data indicate that the patients included in most studies are heterogeneous and a major determinant of clinical outcome is the presence of atherosclerotic, albeit not obstructive, coronary artery disease. Long-term prognosis seems instead excellent in patients with totally normal coronary arteries and a syndrome of CMD-related stable angina (microvascular angina). On the other hand, the prognostic impact of CMD in patients presenting with an acute coronary syndrome needs to be better assessed in future studies., (Copyright © 2022 Italian Federation of Cardiology - I.F.C. All rights reserved.)

At low-temperature and high-stress conditions, quartz deformation is controlled by the kinetics of dislocation glide, that is, low-temperature plasticity (LTP). To investigate the relationship between intracrystalline H 2 O content and the yield strength of quartz LTP, we have integrated spherical and Berkovich nanoindentation tests at room temperature on natural quartz with electron backscatter diffraction and secondary-ion mass spectrometry measurements of intracrystalline H 2 O content. Dry (<20 wt ppm H 2 O) and wet (20-100 wt ppm H 2 O) crystals exhibit comparable indentation hardness. Quartz yield strength, which is proportional to indentation hardness, seems to be unaffected by the intracrystalline H 2 O content when deformed under room temperature, high-stress conditions. Pre-indentation intracrystalline microstructure may have provided a high density of dislocation sources, influencing the first increments of low-temperature plastic strains. Our results have implications for fault strength at the frictional-viscous transition and during transient deformation by LTP, such as seismogenic loading and post-seismic creep., (© 2022. The Authors.)

Calcite (CaCO 3 , trigonal crystal system, space group [Formula: see text]) is a ubiquitous carbonate phase commonly found on the Earth's crust that finds many useful applications in both scientific (mineralogy, petrology, geology) and technological fields (optics, sensors, materials technology) because of its peculiar anisotropic physical properties. Among them, photoelasticity, i.e., the variation of the optical properties of the mineral (including birefringence) with the applied stress, could find usefulness in determining the stress state of a rock sample containing calcite by employing simple optical measurements. However, the photoelastic tensor is not easily available from experiments, and affected by high uncertainties. Here we present a theoretical Density Functional Theory approach to obtain both elastic and photoelastic properties of calcite, considering realistic experimental conditions (298 K, 1 atm). The results were compared with those available in literature, further extending the knowledge of the photoelasticity of calcite, and clarifying an experimental discrepancy in the sign of the p 41 photoelastic tensor component measured in past investigations. The methods here described and applied to a well-known crystalline material can be used to obtain the photoelastic properties of other minerals and/or materials at desired pressure and temperature conditions., (© 2022. The Author(s).)

Pediatric cardiology has matured profoundly over the last 50 years, paralleled by a similar development in pediatric cardiac surgery and cardiac anesthesia. This field of medicine provides structured and effective care for a very heterogeneous group of diseases including congenital heart disease, cardiomyopathies and heart failure, myocarditis, rheumatic heart disease, inherited and acquired arrhythmias, Kawasaki disease and more recently multisystemic inflammatory syndrome of children related to primary infection by SARS-CoV-2. This review summarizes achievements and results in selected topics of pediatric cardiology and cardiac surgery with focused attention to the diagnosis and management of congenital heart diseases.

Calcite (CaCO 3 , space group R3[combining macron]c) is a solid phase whose well-known highly anisotropic physical properties can be exploited to compare and calibrate various theoretical simulation methods. In this work, to benchmark different ab initio Density Functional Theory approaches that include for the first time corrections for dispersive forces, a systematic analysis of structural, electronic, dielectric, optical and vibrational properties of calcite is performed. The simulations considered the generalized-gradient approximation functional PBE and the hybrid B3LYP and PBE0, whereas the DFT-D2 and DFT-D3 schemes were adopted to account for the long-range interactions. This study suggests an overall better agreement between the theoretical results obtained with the DFT functionals corrected for the dispersive forces, with a better performance of hybrid functionals over PBE.

Introduction: Injuries involving the tarsometatarsal (TMT) joint are relatively uncommon, and the surgical treatment is potentially characterized by a high complications rate. The purpose of this study is to evaluate the results of the treatment of Lisfranc fracture-dislocations treated with closed reduction and percutaneous fixation with K-wires, considering complications and re-intervantion rate., Materials and Methods: A retrospective review was performed on all patients undergone closed reduction and percutaneous fixation with K-wires of a Lisfranc fracture-dislocation. Patients have been clinically evaluated at last follow up by American Orthopaedic Foot and Ankle Society (AOFAS) midfoot score and Visual Analogue Scale (VAS), as well as by radiograph assessment., Results: Following inclusion and exclusion criteria, 15 patients have been included, with a mean age of 48.2 ± 5.6 years. Average follow-up was 3.8 ± 1.8 years (range 1-6). 7 fractures analyzed were classified as type A, 7 as type B (3 were B1, 4 were B2) and 1 as type C1. No case of loss of reduction has been observed at radiographic 1-month follow-up. At last follow-up mean AOFAS midfoot score and VAS score were respectively 82.2 ± 10.4 and 1.5 ± 1.3. Registered complications showed one deep vein thrombosis and 2 cases of complex regional pain syndrome (CRPS). One patient subsequently underwent arthrodesis of the tarsometatarsal joint for post-traumatic arthritis., Conclusions: The treatment of the fracture-dislocations of the Lisfranc joint by percutaneous reduction and fixation with K-wire can achieve good clinical outcomes with a low rate of complications and reoperations., Level of Evidence: Level IV., Competing Interests: Declaration of Competing Interest The author(s) declared no potential conflicts of interest with respect to the research, authorship, and/or publication of this article., (Copyright © 2020. Published by Elsevier Ltd.)

Hard tissues (e.g., bone, enamel, dentin) in vertebrates perform various and different functions, from sustaining the body to haematopoiesis. Such complex and hierarchal tissue is actually a material composite whose static and dynamic properties are controlled by the subtle physical and chemical interplay between its components, collagen (main organic part) and hydroxylapatite-like mineral. The knowledge needed to fully understand the properties of bony and dental tissues and to develop specific applicative biomaterials (e.g., fillers, prosthetics, scaffolds, implants, etc.) resides mostly at the atomic scale. Among the different methods to obtains such detailed information, atomistic computer simulations (in silico) have proven to be both corroborative and predictive tools in this subject. The authors have intensively worked on quantum mechanical simulations of bioapatite and the present work reports a detailed review addressed to the crystal-chemical, physical, spectroscopic, mechanical, and surface properties of the mineral phase of bone and dental tissues. The reviewed studies were conducted at different length and time scales, trying to understand the features of hydroxylapatite and biological apatite models alone and/or in interaction with simplified collagen-like models. The reported review shows the capability of the computational approach in dealing with complex biological physicochemical systems, providing accurate results that increase the overall knowledge of hard tissue science.

This study aims to assess the correlation between surface temperature estimated by infrared thermography and core temperature measured with rectal thermometer in weaning and fattening pigs. A total of 108 pigs were used in this study. Thermal images of the eye of each animal were recorded with a thermal imaging camera, rectal temperatures were measured using a calibrated digital thermometer. The average rectal temperature was 38.9 ± 0.4 °C (MIN = 37.9 °C; MAX = 40.1 °C) and the average eye temperature was 36.7 ± 0.1 °C (MIN = 34.8 °C; MAX = 38.8 °C). Our results showed that the mean eye temperature estimated by infrared thermography was significantly correlated (r = .581, P < .01) with rectal temperature. The correlation was significant and strong for weaners (r = .739, P < .01), significant although weak for fatteners (r = .236 P < .05). Thermography could be a valid method to estimate the core temperature of pigs under farm condition.

Objectives: The main aim of this study was to evaluate if an individualized assisted walking program (IAWP) for hospitalized older patients could improve walking ability compared with usual geriatric care and rehabilitation., Design: A randomized controlled trial with an active control group, open labeled with parallel assignment was conducted between October 2018 and January 2020., Setting: Geriatric ward., Participants: A total of 387 hospitalized patients (≥65 years) were randomly assigned to an intervention or control (usual-care) group., Intervention: The control group received usual hospital care. The intervention group received also an IAWP., Measurements: The primary endpoint was change in walking ability from hospital admission (considering both current and pre-admission status) to discharge, as assessed with the Braden Activity subscale measures. The secondary endpoint was the occurrence of in-hospital adverse events, such as complications of mobility, pressure ulcers, falls, pain and mortality, and the length of hospital stay. Intention-to-treat and per-protocol analyses were performed., Results: Baseline characteristics were similar between intervention and control groups. The intervention group, relative to the control group, had significantly improved walking ability at discharge (P < .001). There were no statistically significant differences between the groups in terms of in-hospital adverse events. No adverse effects were detected., Conclusion: In in-hospital patients aged 65 and older, an IAWP improves walking ability at discharge., (© 2021 The American Geriatrics Society.)

Purpose: Degenerative ankle arthropathy is a debilitating and increasingly widespread condition with worsening of quality of life. In last years, total ankle replacement has increased indications, thanks to advances in surgical technique, materials and design that provided new solutions for surgeons. The purpose of this study is to evaluate the effectiveness of total ankle replacement (TAR), implanted using a trans-fibular lateral approach in patients with high-grade degenerative arthropathy, in terms of clinical, functional and radiological outcomes and possible complications., Methods: This retrospective study included 73 patients, aged between 47 and 79 years (mean age 61.7 ± 14.2 years), who underwent trans-fibular total ankle arthroplasty. All patients were followed up for at least two years post-operatively with mean follow-up 31.2 ± 8.1 months and have been evaluated clinically and radiographically both pre-operatively and post-operatively., Results: Patients demonstrated a significant improvement in average AOFAS score, SF-36 score and VAS scale. Average plantarflexion improved from 9.9° ± 4.2 to 18.4° ± 6.3 and dorsiflexion from pre-operative mean value of 6.8° ± 5.8 to 17.2° ± 3.1 post-operative. Complications recorded in our series were 16 (21.9%), specifically 2 major complications and 14 minor complications., Conclusions: This study found that trans-fibular total ankle replacement is a safe and effective option for patients with ankle osteoarthritis, resulting in improvement of patient-reported outcomes, range of motion, and radiographic parameters. However, further studies are required to determine long-term performance of these implants.

The fundamental knowledge of the interaction between biomolecules and mineral surfaces is of utmost importance to drive new technological advancements, particularly for condensation, aggregation, catalysis and exchange of biomolecules. The mineral surface can be used in several fields and applications, for instance in biotechnology, environmental science and remediation, soil science, agro-food and related technology. This kind of knowledge may also provide several suggestions and have implications also for the prebiotic chemistry field, namely the study of the abiotic physicochemical steps that could have led to the 'creation' of the first known living organism. Nowadays, this kind of information at the micro and nanometric scale can be explored with several experimental and theoretical techniques and, among them, atomic force microscopy (AFM)-related methods and density functional theory (DFT) are particularly suited to investigate adsorption processes at single molecule level. In the present work, the specific interaction at the atomic scale between a small peptide (di-glycine) and the (001) surface of clinochlore, a mineral presenting alternately stacked talc-like layers (hydrophilic) and brucite-like sheets (hydrophobic), was characterized by means of a cross-correlated approach combining AFM and DFT simulations. The experiments evidenced the preferential adsorption of di-glycine onto the hydrophobic brucite-like sheet of the mineral, with the observed molecules organized as dot-like (single-molecules), agglomerates, filament-like and network structures by the surface, whereas only very few peptides were imaged onto the hydrophilic talc-like layer. From the theoretical analysis, the most stable conformation of the di-glycine peptide adsorbed on the mineral surface was calculated, and the binding energy analysis of the specific interaction of the molecule, depending on the local chemistry of the substrate, provided fundamental information to interpret end explain the experimental evidence. LAY DESCRIPTION: The present work aims at extending the knowledge of the biomolecules/minerals interaction world. The fundamental knowledge of the interaction between biomolecules and mineral surfaces is of utmost importance to drive the development of new technological advancements, particularly for condensation, aggregation, catalysis and exchange of biomolecules. The mineral surface can be used as substrate in several fields and applications, for instance in biotechnology, environmental science and remediation, soil science, agro-food and related technology. This kind of research may also provide several suggestions and have implications also for the prebiotic chemistry field, namely the study of the abiotic physicochemical steps that could have led to the "creation" of the first known living organism. Nowadays, this kind of research at the micro and nanometric scale can be performed with several experimental techniques and, among them, scanning probe microscopy-related methods are particularly suited to investigate surface adsorption processes at single molecule level. In the present work, the focus is on the specific interaction at the atomic scale between a small peptide (di-glycine) and the surface of clinochlore (a diffuse clay mineral). Clinochlore is a mineral belonging to the phyllosilicate, formed by alternately stacked hydrophilic talc-like layers [chemical formula Mg 3 Si 4 O 10 (OH) 2 ] and hydrophobic brucite-like sheets [magnesium hydroxide, Mg(OH) 2 ]. Since these two kind of layered structures are held together by weak (van der Waals) forces, the mineral can be easily cleaved along the [001] crystallographic direction (the stacking direction) and the resulting (001) clinochlore surface may presents at the nanoscale some remainders of one layer (brucite-like or talc-like) on the other. This means that this mineral exposes to the environment two different type of surfaces, one hydrophilic and one hydrophobic, which can selectively interact with (adsorb) different type of molecules at the nanoscale. Clinochlore is also one of the 420 mineral species that were likely present on Earth at the time of life's origins, thus it could have played a fundamental role in prebiotic chemistry. In this study, the interaction between di-glycine and clinochlore was characterized by means of both atomic force microscopy (AFM) at the nanometric scale and density functional theory (DFT) simulations, correlating the results of the two methods (cross-correlation approach). The experiments evidenced the preferential adsorption of di-glycine onto the hydrophobic brucite-like sheet of the mineral, with the observed molecules organized as dot-like (single-molecules) structures, agglomerates, filaments and networks by the surface, whereas only very few peptides were imaged onto the hydrophilic talc-like layer. From the theoretical analysis, the most stable conformation of the di-glycine adsorbed on the mineral surface was calculated, and the binding energy analysis of the specific interaction of the molecule, depending on the local chemistry of the substrate, provided fundamental information to interpret end explain the experimental evidence., (© 2020 Royal Microscopical Society.)

It is well known that amphiphilic cationic β-cyclodextrins (amβCDs) form nanovesicles able to release their cargo in aqueous solution upon applying different stimuli. In addition they can be selectively positioned onto substrates by unconventional soft lithography. This makes them a powerful tool for designing environments where different cues can be externally supplied to the cells helping to achieve good control of their fate. Lithographically controlled wetting (LCW) of amβCD nanovesicles loaded with fluorescein isothiocyanate (FITC), amβCD/FITC, has been used here to fabricate geometrically functionalized surfaces, thus achieving multiscale control of the cell environment. The amβCD functionalization was strongly influenced by the surface energy of the underlying substrates that, according to their hydrophobicity, orient the amβCD in a different way, thus "offering" different portions to the cells. The structure of the pattern was characterized both over large scales exploiting the FITC fluorescence and at the nanoscale by atomic force microscopy. Cell guidance and aCD/FITC cell internalization were demonstrated in human neuroblastoma SHSY5Y cells., Competing Interests: The authors declare no conflicts of interest., (This journal is © The Royal Society of Chemistry.)

Background: Adult acquired flatfoot deformity is a well-known and recognized cause of pain and disability. The purpose of this retrospective study was to describe radiographic and clinical outcomes of the modified mini bone block distraction subtalar arthrodesis (SAMBB) in adult patients affected by adult flatfoot with subtalar joint osteoarthritis at a midterm mean follow-up., Methods: A retrospective review of our database identified patients. Radiological imaging was used to evaluate angular corrections (Meary's angle [MA], talar coverage angle [TC], and calcaneal pitch angle [CP]) to assess the rate of union and highlight the possible progression of arthritis in nearby joints. Clinical evaluation was performed at the time of surgery and at the final follow-up using the American Orthopaedic Foot & Ankle Society (AOFAS) ankle-hindfoot score. Sixty-two feet were evaluated at a mean follow-up of 6.2 ± 4.2 years., Results: The AOFAS score improved from a mean value of 48.1 ± 6.1 to a postoperative average score of 87.7 ± 5. CP, TC, and MA showed a postoperative improvement to 17.7 ± 2.1, 2.9 ± 0.7, and 0.6 ± 0.6 degrees, respectively, at the final follow-up, and all deformities were corrected. Five complications (8%) were reported: 1 major and 4 minor. No graft reabsorption, sural nerve neuralgia, or donor site morbidity was recorded., Conclusion: To our knowledge, this study is the first report of a modified Grice-Green technique (SAMBB) that is a safe and effective treatment of flatfoot in the adult with subtalar arthritis., Level of Evidence: Level IV, retrospective case series.

This article reports a simulated dataset of the vibrational (infrared and Raman) and optical properties (complex dielectric function and refractive index) of clinochlore, an important mineral belonging to the phyllosilicate family [1]. The data here reported were calculated from ab initio Density Functional Theory (DFT) simulations at B3LYP level, including a correction for the dispersive forces (B3LYP-D* approach) and all-electron Gaussian-type orbitals basis sets. This dataset was calculated between 0 cm -1 and 4000 cm -1 and comprises infrared, reflectance and Raman spectra, frequency-dependent complex dielectric function and complex refractive index of clinochlore. The data was validated against available experimental spectroscopic results reported in literature and can be of help in several application fields, for instance fundamental georesource exploration and exploitation, in applied mineralogy, geology, material science, and as a reference to assess the quality of other theoretical approaches., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships which have, or could be perceived to have, influenced the work reported in this article., (© 2020 The Authors.)

This article reports a dataset on the thermodynamic and elastic properties of two important raw minerals exploited in georesources and ore mining. The presented data refers to two zinc sulphide polymorphs, namely zinc-blende (low-pressure polymorph, space group F 4 - 3 m ) and rock-salt (high-pressure polymorph, space group F m 3 - m ) [1], and of type-A carbonated apatite, [CAp, Ca 10 (PO 4 ) 6 CO 3 , space group P1 ] [2]. The data here reported were calculated from ab initio quantum mechanical simulations at the DFT/B3LYP level, all-electron Gaussian-type orbitals basis sets and from the analysis of the phonon properties of the zinc sulphide polymorphs and of type-A CAp by means of the quasi-harmonic approximation. In addition, a correction to take into account the effects of dispersive forces was considered to obtain the dataset of type-A carbonated apatite. This dataset, which was validated against experimental thermodynamic data reported in literature, has been employed to construct the phase diagram between the two zinc sulphide polymorphs and discuss their stability over the temperature and pressure range 0-800 K and 0-25 GPa. The thermodynamic and thermoelastic data of CAp were obtained between 0 and 600 K and 0-3 GPa, below the temperature of thermal decomposition of the mineral. The reported data can be of use in several application fields, for instance fundamental georesource exploration and exploitation, and also in applied mineralogy, geology, material science, and as a reference to assess the quality of other theoretical approaches. Furthermore, the data of type-A carbonated apatite could be useful for designing and processing new biomaterials with tailored properties., (© 2020 The Authors.)

This data article reports crystal-chemical and structural data (unit cell parameters and internal coordinates) of two hydroxyl minerals, namely brucite [magnesium hydroxide, Mg(OH) 2 ] and portlandite [calcium hydroxide, Ca(OH) 2 ], which were calculated and employed to derive the mechanical behavior of these solid phases under hydrostatic compression (Ulian and Valdrè, 2018). The dataset has been obtained by ab initio quantum mechanical means, by employing Density Functional Theory methods, in particular the B3LYP hybrid functional, all-electron Gaussian-type orbitals basis sets and a correction to take into account the effects of dispersive forces. Equilibrium and expanded/compressed models of both minerals were realized and geometrically optimized within two space group settings, P 3 ¯ m1 and P 3 ¯ .

This article reports data on the anisotropy and directional elastic behavior, namely Young׳s modulus E , linear compressibility β , shear modulus μ , Poisson׳s ratio ν and wave velocities V s1 , V s2 and V p , of brucite (magnesium hydroxide, Mg(OH) 2 ) and portlandite (calcium hydroxide, Ca(OH) 2 ), calculated from their second order elastic constants at different hydrostatic compressions (Ulian and Valdrè, in press). The dataset has been obtained by ab initio quantum mechanical means, by employing density functional theory methods, in particular the B3LYP hybrid functional, all-electron Gaussian-type orbitals basis sets and a correction to take into account the effects of dispersive forces.

This article reports data on the vibrational (Raman and Infrared) behavior of hydroxylapatite [OHAp, Ca 10 (PO 4 ) 6 (OH) 2 , space group P 6 3 ] under mechanical stress, which were discussed in details in the work of Ulian and Valdrè (2017) [1]. The dataset has been obtained by ab initio quantum mechanical means, by employing Density Functional Theory methods, in particular the B3LYP hybrid functional, all-electron Gaussian-type orbitals basis sets and a correction to take into account the effects of dispersive forces.

The calcium apatite minerals are among the most studied in the biomaterial field because of their similarity with the mineral phase of bone tissues, which is mainly the hexagonal polymorph of hydroxylapatite. Given the growing interest both in the microscopic processes governing the behaviour of these natural biomaterials and in recent experimental methods to investigate the Raman response of hydroxylapatite upon mechanical loading, we report in the present work a detailed quantum mechanical analysis by DFT/B3LYP-D* approach on the Raman and infrared responses of hydroxylapatite upon deformation of its unit cell. From the vibrational results, the piezo-spectroscopic components Δν = Π ij σ ij were calculated. For the first time to the authors' knowledge quantum mechanics (QM) was applied to resolve the piezo-spectroscopic response of hydroxylapatite. The QM results on the uniaxial stress responses of this phase on the piezo-spectroscopic components Π 11 and Π 33 of the symmetric P-O stretching mode were 2.54 ± 0.09cm -1 /GPa and 2.56 ± 0.06cm -1 /GPa, respectively (Raman simulation) and 2.48 ± 0.15cm -1 /GPa and Π 33 = 2.74 ± 0.08cm -1 /GPa, respectively, of the asymmetric P-O stretching (infrared spectroscopy simulation). These results are in excellent agreement with previous experimental data reported in literature. The quantum mechanical analysis of the other vibrational bands (not present in literature) shed more light on this new and very important application of both Raman and IR spectroscopies and extend the knowledge of the behaviour of hydroxylapatite, suggesting and addressing further experimental research and analytic strategy., (Copyright © 2017 Elsevier Ltd. All rights reserved.)

Microgravity is one of the most important features in spaceflight. Previous evidence from in-vitro studies has shown that significant changes occur under simulated microgravity. For this reason, human colon adenocarcinoma Caco-2 cells were selected as cell model of intestinal epithelial barrier and their response to altered gravity conditions was investigated, especially on the protein level. In this study, we combined label-free shotgun proteomics and bioluminescent reporter gene assays to identify key proteins and pathways involved in the response of Caco-2 cells under reference and microgravity conditions. A two-dimensional clinostat was modified with 3D-printed adaptors to hold conventional T25 culture flasks. The comparative proteome analysis led to identify 38 and 26 proteins differently regulated by simulated microgravity after 48 and 72 h, respectively. Substantial fractions of these proteins are involved in regulation, cellular and metabolic processes and localization. Bioluminescent reporter gene assays were carried out to investigate microgavity-induced alterations on the transcriptional regulation of key targets, such as NF-kB pathway and CYP27A1. While no significant difference was found in the basal transcription, a lower NF-kB basal activation in simulated microgravity conditions was reported, corroborating the hypothesis of reduced immunity in microgravity conditions., (© 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.)

Purpose: Posterolateral corner structures functionally interact with the ACL. The aim of this study was to investigate the capability of an isolated ACL reconstruction control laxity parameters in a knee with combined ACL and PLC and the increase in terms of laxity produced by the resection of the PC in an ACL-deficient knee., Method: An in vitro cadaveric study was performed on seven knees. The joints were analysed in the following conditions: intact, after ACL resection, after popliteus complex resection, after ACL reconstruction and after LCL. Testing laxity parameters were recorded with an intra-operative navigation system and defined as: AP displacement at 30° and 90° of flexion (AP30 and AP90) applying a 130 N load and IE at 30° and 90° of knee flexion with a 5 N load., Results: Sectioning the ACL significantly increased the AP30 at 30° and 90° of knee flexion (p < 0.05). At 90° of knee flexion, the resection of the LCL determined a significant increase in terms of AP laxity (p < 0.05). At 90° has been found a significant difference for the IE laxity (p < 0.05) after PC resection. Sectioning the LCL produced a significant increase in IE laxity at 30° and 90° of knee flexion (p < 0.05)., Conclusion: Isolated ACL reconstruction is able to control the AP laxity with a combined complete lesion of the PLC at 30° of knee flexion, but not at higher angle of knee flexion. Considering the IE rotations, the reconstruction was not sufficient not even to control a partial lesion of the PLC. These findings suggest that additional surgical procedures should be considerate even when facing combined PLC lesion.

Acid burn injuries in Bangladesh primarily occur as a result of intentional attacks although there are incidences of accidental acid burns in industry, on the street, and at home. A total of 126 patients with acid burns, 95 from attacks and 31 from accidents, were studied from July 2004 to December 2012. A diagnosis of acid burn was made from history, physical examination and in some cases from chemical analysis of the patients' clothing. Alkali burns were excluded from the study. In the burn unit of Dhaka Medical College Hospital, we applied a slightly different protocol for management of acid burns, beginning with plain water irrigation of the wound, which effectively reduced burn depth and the requirement of surgical treatment. Application of hydrocolloid dressing for 48-72 h helped with the assessment of depth and the course of treatment. Early excision and grafting gives good results but resultant acid trickling creates a marble cake-like appearance of the wound separated by the vital skin. Excision with a scalpel and direct stitching of the wounds are often a good option. Observation of patients on follow-up revealed that wounds showed a tendency for hypertrophy. Application of pressure garments and other scar treatments were given in all cases unless the burn was highly superficial., (Copyright © 2014 Elsevier Ltd and ISBI. All rights reserved.)

In this work, we studied the interaction of glycine with the (001) surface of chlorite mineral at a single molecule level by cross-correlating scanning probe microscopy (SPM) and ab initio quantum mechanics (QM) investigations. Chlorite mineral is particularly interesting and peculiar for the interaction with organic molecules because it presents an alternated stacking of brucite-like (hydrophobic) and talc-like (hydrophilic) layers of different polarities. Brucite-like is positive, whereas talc-like is negative. The experimental atomic force microscopy (AFM) observations show that glycine is stably and selectively adsorbed on the brucite-like layer, organized in monolayers with different patterns. The sizes of single molecules of glycine measured by AFM are in agreement with those calculated by QM. Glycine molecules were found to align both at the edges and on the terraces of the brucitic surface. QM simulations confirmed the AFM observations that glycine molecule is adsorbed with high adsorption energy preferentially with its plane parallel to the (001) brucite-like surface. QM also provided the geometry conformation of the molecule and the bonding scheme between glycine and brucite surface. This kind of data can be very helpful both to biotechnological applications of this substrate and to depict some important processes that might have been occurred in prebiotic environments.

Background: A consensus on the treatment of combined anterior cruciate ligament (ACL) and posterolateral corner (PLC) injuries is still lacking., Purpose: To review the available literature on the management of these combined lesions to investigate the influence that injuries of knee posterolateral structures play in the outcome of an ACL lesion., Study Design: Systematic review; Level of evidence, 4., Methods: A comprehensive search was performed on PubMed, Medline, CINAHL, Cochrane, Embase, and Google Scholar databases using various combinations of the following keywords: "posterolateral corner," "plc," "posterolateral instability," "posterolateral injury," "anterior cruciate ligament," and "acl.", Results: A total of 6 studies involving 95 patients were included. For those with PLC lesions, 14 patients were treated nonoperatively, 9 underwent an early anatomic repair, while the remaining 72 underwent a reconstruction. In all 95 patients, an ACL reconstruction was performed. Sixty-seven of the 72 patients who underwent a PLC reconstruction were assessed for anteroposterior laxity, with a mean side-to-side difference of 1.5 ± 1.1 mm. Evaluated by the objective International Knee Documentation Committee (IKDC) Knee Form, 88% of the patients who underwent a PLC reconstruction were graded as good/excellent (A/B). The 9 patients who underwent an early surgical repair of the PLC lesion were evaluated by means of the objective IKDC score, with 3 patients (33%) graded as good/excellent (A/B), and by means of a clinical evaluation, with 5 of 9 patients (56%) graded as 1+ for varus laxity. For the 14 patients who were managed nonoperatively for PLC injuries, the only clinical score available was the subjective IKDC score, with a mean value of 80.5 (87.8 for the 6 patients with type A PLC injuries and 75.0 for type B PLC injuries)., Conclusion: There is a paucity of literature focused on the management of combined ACL and PLC injuries. Combined ACL and PLC reconstruction seems to be the most effective approach to these combined lesions. However, future work is needed to explore the long-term outcome of the different treatment options., (© 2013 The Author(s).)

The quantum chemical characterization of solid state systems is conducted with many different approaches, among which the adoption of periodic boundary conditions to deal with three-dimensional infinite condensed systems. This method, coupled to the Density Functional Theory (DFT), has been proved successful in simulating a huge variety of solids. Only in relatively recent years this ab initio quantum-mechanic approach has been used for the investigation of layer silicate structures and minerals. In the present work, a systematic comparison of different DFT functionals (GGA-PBEsol and hybrid B3LYP) and basis sets (plane waves and all-electron Gaussian-type orbitals) on the geometry, energy, and phonon properties of a model layer silicate, talc [Mg3Si4O10(OH)2], is presented. Long range dispersion is taken into account by DFT+D method. Results are in agreement with experimental data reported in literature, with minimal deviation given by the GTO∕B3LYP-D* method regarding both axial lattice parameters and interaction energy and by PW/PBE-D for the unit-cell volume and angular values. All the considered methods adequately describe the experimental talc infrared spectrum.

Patients and Methods: In a three-year prospective survey of 135 consecutive adult patients referred for fever of unknown origin often associated with a broad spectrum of constitutional signs and symptoms, 21 (15.5%) were found to have a primary Cytomegalovirus infection., Results: In the majority of cases, this syndrome was consistently associated with altered white blood cell count, abnormal T-lymphocyte subsets and hepatosplenomegaly. On the other hand, altered white blood cell differential and serum hepatic enzymes, and constitutional signs and symptoms were absent with a rate ranging from 11.1% to 27.4% of cases, and an initial laboratory cross-reaction with anti-Epstein-Barr IgM antibodies was detected in 48.1% of episodes. Non-specific signs and symptoms were the only features in 27.4% of patients, thus confirming that this disorder may be still clinically underestimated in its real frequency, until virologic assays are carried out. An extensive and varied spectrum of subjective disturbances, sometimes of duration prolonged beyond six months involved nearly 30% of subjects, and lasted for 3-15 months after recovery of acute, primary Cytomegalovirus disease., Conclusions: In a multidisciplinary (clinical, laboratory, and instrumental) workup for a fever of unknown origin, a rapid recognition of a primary Cytomegalovirus disease is useful to exclude alternative diagnoses, avoid unnecessary exposure to antimicrobial agents, and reassure patients of the benign and self-limiting course of their illness.

A multi-annual research program was carried out to study the environmental quality of Castelporziano Presidential Estate (Rome, Italy). Within this program, in the field of air quality, a methodological approach was defined and applied, even by means of proper Environmental Indicators for the identification of anthropogenic contribution and the quantification of degradation. By means of mobile laboratories, macro and micro-pollutant concentrations were assessed in order to define Indexes of Atmosphere Quality and Diffuse Contamination, by relating them to possible short or long-range emission sources. Wet and dry atmospheric depositions were collected and analysed for the determination of heavy metal and acid species fluxes. Critical Load and relative Exceedance maps were elaborated, for the purpose of better underline the areas characterized by a higher environmental vulnerability.