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Recent progress in nanoelectronics suggests that stacking armchair graphene nanoribbons (AGNRs) into bilayer systems can generate materials with emergent quasiparticle properties. In this context, the impact of width changes is especially relevant. However, its effect on charged carriers remains elusive. In this work, we investigate the effect of width and interlayer interaction changes on polaron states via a hybrid Hamiltonian that couples the electronic and lattice interactions. Results show the rising of two interlayer polarons: the non-symmetric and the symmetric. The coupling strength needed to induce the transition between states depends on the nanoribbon width, being at the most extreme case of ≈174 meV. Electronic properties such as the coupling strength threshold, carrier size, and gap are shown to respect the AGNR width family 3 p , 3 p + 1, and 3 p + 2 rule. The findings demonstrate that strong interlayer interaction simultaneously delocalizes the carriers and reduces the gap up to 0.6 eV. Additionally, it is found that some layers are more prone to share charge, indicating a potential heterogeneous stacking where a particular electronic pathway is favored. The results present an encouraging prospect for integrating AGNR bilayers in future flexible electronics.

The recent synthesis of a two-dimensional quasi-hexagonal-phase monolayer network of C 60 molecules, known as qHPC 60 , holds significant promise for future semiconductor applications. However, the mechanism behind charge transport in these networks remains unknown. In this study, we developed a Holstein-Peierls Hamiltonian model to investigate charge transport in qHPC 60 , incorporating both local and non-local electron-phonon couplings. Our computational approach involved identifying suitable semi-empirical parameters to realize the formation of stable polarons in this material. The results unveiled the formation of stable large polarons as the primary carriers in the charge transport throughout qHPC 60 . To explore polaron transport properties, we conducted dynamic simulations within the picosecond time scale while subjecting the system to an external electric field. Our analysis emphasized the substantial influence of anisotropy on shaping mobile polarons, with an anisotropy coefficient of at least 50%. The polarons exhibited velocities within the acoustic regime ranging from 0.5-1.5 nm ps -1 . While these velocities are comparable to those observed in high-end organic molecular crystals, they are considerably lower than those in graphene and conducting polymers. With qHPC 60 possessing a semiconducting band gap of approximately 1.6 eV, our findings shed light on its potential application in flat electronics, overcoming the null-gap predicament of graphene.

Purpose: To evaluate the chondrotoxic effects of intra-articular use of TXA 20 mg/kg and/or 0.35% PVPI on knee joint cartilage in an experimental model of rabbits., Methods: Forty-four male New Zealand adult rabbits were randomly assigned to four groups (control, tranexamic acid (TXA), povidone-iodine (PVPI), and PVPI + TXA). The knee joint cartilage was accessed through an arthrotomy and exposed to physiological saline SF 0.9% (control group), TXA, PVPI, and PVPI followed by TXA. Sixty days after surgical procedure, the animals were sacrificed and osteochondral specimens of the distal femur were obtained. Histological sections of cartilage from this area were stained with hematoxylin/eosin and toluidine blue. The following cartilage parameters were evaluated by the Mankin histological/histochemical grading system: structure, cellularity, glycosaminoglycan content in the extracellular matrix, and integrity of the tidemark., Results: The isolated use of PVPI causes statistically significant changes in cartilage cellularity (p-value = 0.005) and decrease glycosaminoglycan content (p = 0.001), whereas the isolated use of TXA decreased significantly the glycosaminoglycan content (p = 0.031). The sequential use of PVPI + TXA causes more pronounced alterations in the structure (p = 0.039) and cellularity (p = 0.002) and decreased content of glycosaminoglycans (p < 0.001) all with statistical significance., Conclusion: Data suggest that intra-articular use of tranexamic acid 20 mg/kg and intraoperative lavage with 0.35% povidone-iodine solution for three min are toxic to the articular cartilage of the knee in an experimental in vivo study in rabbits., (© 2023. The Author(s) under exclusive licence to SICOT aisbl.)

Modeling dynamical processes of quasiparticles in low dimensional [Formula: see text]-conjugated systems is challenging due to electron-phonon coupling. We show that this interaction leads to linear potential energy terms in the lattice Lagrangian similar to a local "gravitational" field. The presence of quasiparticles deforms this field in a way analogous to a low-dimension solution of general relativity. Our calculations with analytical expressions for effective [Formula: see text]-fields yield the correct band structure and deliver proper time evolution of the quasiparticle's properties. Furthermore, we report a sharp reduction in the dynamics computational time up to two orders of magnitude, a result that has major simulation implications., (© 2022. The Author(s).)

Introduction: Total knee arthroplasty is used to treat end-stage knee osteoarthritis with great results. Tourniquet use has become popular over the years because of its various benefits, but the literature regarding functional outcomes, pain and rehabilitation and comparison between tourniquet use and improvement cement penetration and overall improve fixation is limited. The authors proposed a hypothesis that cementation quality, and clinical outcomes can be influenced by tourniquet technique., Methods: Fifty patients were allocated randomly in two groups: (1) tourniquet was inflated throughout all the procedure and (2) only during skin incision and cementation. Radiolucent lines were analyzed by two and independent examiners, using the The Knee Society Roentgenographic Evaluation and Scoring System. The functional scores used were the Oxford knee score and improvement in visual pain scale (VAS)., Results: After a mean follow-up period of 2.4 ± 0.2 years, no difference was observed regarding partial use of tourniquet in the cementation quality (p value > 0.05). There was no difference between groups regarding gender, age, knee side, Visual VAS, Oxford Score, total range-of-motion (ROM), knee extension and knee flexion (p value > 0.05)., Conclusions: No difference was attained regarding functional outcomes and cementation quality regarding two different tourniquet protocols., (© 2021. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

Introduction: The aim of this study is to provide an updated meta-analysis comparing the benefits and clinical outcomes between high flexion (HF)-TKA and standard (S)-TKA., Materials and Methods: A detailed database analysis was carried out using Web of Science, PubMed, EMBASE, Cochrane Library, MEDLINE and Clinicaltrial.gov, to identify eligible studies. The meta-analysis and sensitivity analysis were performed using Review Manager 5.3 software and STATA 12.0., Results: Twenty-two randomized control trials (RCTs), including 2841 patients and 4268 knees, were eligible for the meta-analysis. The pooled results of subgroup analysis reveal that there was significant difference between HF-TKA and S-TKA in each subgroup in terms of postoperative ROM, with a higher degree of knee flexion for HF-TKA than S-TKA. However, no statistical difference was identified between HF-TKA and S-TKA in other clinical outcomes including various functional scores and complications., Conclusions: On the basis of this meta-analysis, we can recommended HF-TKA as an alternative choice to S-TKA for patients requiring higher knee flexion in their daily activities.

Graphene nanoribbons (GNRs) are promising quasi-one-dimensional materials with various technological applications. Recently, methods that allowed for the control of GNR's topology have been developed, resulting in connected nanoribbons composed of two distinct armchair GNR families. Here, we employed an extended version of the Su-Schrieffer-Heeger model to study the morphological and electronic properties of these novel GNRs. Results demonstrated that charge injection leads to the formation of polarons that localize strictly in the 9-AGNRs segments of the system. Its mobility is highly impaired by the system's topology. The polaron displaces through hopping between 9-AGNR portions of the system, suggesting this mechanism for charge transport in this material.

Background: During medial patellofemoral ligament (MPFL) reconstruction, achieving anatomical positioning of the femoral and patellar origins is important for restoration of patellofemoral biomechanics. Although visual and manual detection can also be used to determine the femoral point of the MPFL, minimal research exists regarding accuracy of this method. Our aim was to evaluate the accuracy of free-hand method in determining the femoral point of the MPFL during surgery., Methods: A prospective analysis was completed with 19 patients (20 knees), age ranging 15 to 39 years, in whom, three orthopedic surgeons with experience in knee procedures performed surgical reconstruction of the MPFL. MPFL femoral origin was accessed in a free-hand technique and a strict lateral view of the knee was then obtained. If the selected point was not considered appropriate, a better position was identified following the criteria set forth by Schottle., Results: In a mean clinical follow-up of 2.3±1.3 years, anatomical point was achieved using the free-hand palpation method in seven knees (28.5%). Among the thirteen knees for whom the anatomical point was not attained without fluoroscopy, the mean error pattern found was 27.5%±8.6% for proximal (P-D axis) and 24%±6.3% for anterior in the posterior-anterior axis. The average error (difference between the marked point and the anatomical point) was 20.6%±5.9% (P=0.98) for the distal-proximal axis and 15.9%±6.1% (P=0.77) for the posterior-anterior axis., Conclusions: The anatomical palpation technique showed low accuracy, even when performed by experienced surgeons. The most common error pattern observed was proximal and anterior., Competing Interests: Conflicts of Interest: All authors have completed the ICMJE uniform disclosure form (available at http://dx.doi.org/10.21037/atm-19-3925). The authors have no conflicts of interest to declare., (2020 Annals of Translational Medicine. All rights reserved.)

Motivated by the success of graphene in flat optoelectronics, several carbon allotropes have recently been proposed. One of these allotropes, graphene nanoribbons (GNRs) with a singular "necklace-like" atomic structure, was recently synthesized through a bottom-up chemical approach. The absorption spectrum exhibited a band gap of 1.4 eV for this novel GNR geometry. Guided by its exciting electronic and structural properties, investigations should be performed to outline the major features of this material focused on expanding organic-based energy conversion and storage applications. In particular, the formation and dynamics of charge carriers are crucial in defining the material's performance. Here we describe the formation and transport of charge carriers in necklace-like graphene nanoribbons (NGNRs). A 2D tight-binding Hamiltonian endowed with lattice relaxation effects constitutes the basis of the theoretical approach employed to examine the carrier formation and dynamics in these lattices. Results demonstrate that polarons and effective boson species are spontaneously generated in NGNRs by the addition of holes or electrons to the system. Both types of generated quasiparticles are dynamically stable and can move at surprisingly low electric-field regimes. Remarkably, the formation of effective bosons is a process triggered by a higher density of added charges. The understanding of the carriers' formation and transport in NGNRs can pave the way for their broad usage in producing novel optoelectronic applications, added to the possibility of Bose-Einstein condensate phenomena.

Graphene nanoribbons are 2D hexagonal lattices with semiconducting band gaps. Below a critical electric field strength, the charge transport in these materials is governed by the quasiparticle mechanism. The quasiparticles involved in the process, known as polarons and bipolarons, are self-interacting states between the system charges and local lattice distortions. To deeply understand the charge transport mechanism in graphene nanoribbons, the study of the stability conditions for quasiparticles in these materials is crucial and may guide new investigations to improve the efficiency for a next generation of graphene-based optoelectronic devices. Here, we use a two-dimensional version of the Su-Schrieffer-Heeger model to investigate the stability of bipolarons in armchair graphene nanoribbons (AGNRs). Our findings show how bipolaron stability is dependent on the strength of the electron-phonon interactions. Moreover, the results show that bipolarons are dynamically stable in AGNRs for electric field strengths lower than 3.0 mV/Å. Remarkably, the system's binding energy for a lattice containing a bipolaron is smaller than the formation energy of two isolated polarons, which suggests that bipolarons can be natural quasiparticle solutions in AGNRs. Graphical Abstract Charge localization of bipolarons in armchair garphene nanoribbons.

The structural and electronic properties of MoS 2 sheets doped with carbon line domains are theoretically investigated through density functional theory calculations. It is primarily studied how the system's electronic properties change when different domain levels are considered. These changes are also reflected in the geometry of the system, which acquires new properties when compared to the pristine structure. We predict, both qualitative and quantitatively, how the energy gap changes as a function of domain types. Strikingly, the band structure for the doped system shows semiconducting behavior with an indirect-bandgap, which is narrower than the one for bulk MoS 2 . This is an important feature as far as gap tuning engineering is concerned. It has a profound impact on the applicability of these systems in electronic devices, where an indirect bandgap favors the quantum yield efficiency.

In organic molecular crystals, the polaronic hopping model for the charge transport assumes that the carrier lies at one or a small number of molecules. Such a kind of localization suffers the influence of the non-local electron-phonon (e-ph) interactions associated with intermolecular lattice vibrations. Here, we developed a model Hamiltonian for numerically describing the role played by the intermolecular e-ph interactions on the stationary and dynamical properties of polarons in a two-dimensional array of molecules. We allow three types of electron hopping mechanisms and, consequently, for the nonlocal e-ph interactions: horizontal, vertical, and diagonal. Remarkably, our findings show that the stable polarons are not formed for isotropic arrangements of the intermolecular transfer integrals, regardless of the strengths of the e-ph interactions. Interestingly, the diagonal channel for the e-ph interactions changes the transport mechanism by sharing the polaronic charge between parallel molecular lines in a breather-like mode.

We study the dynamics of scattering of two positive polarons moving toward each other with parallel spins and of a polaron and a bipolaron both with positive charges and different velocities, in single chains of cis-polyacetylene and polyparaphenylene. We use the Su-Schrieffer-Heeger model with Hubbard extensions solved within of the time-dependent Hartree-Fock approximation to account for electron-electron interactions, developed over a hexagonal lattice. The main results are elastic scattering in most cases. This behavior changes to transmission of the polaron through the bipolaron when the ratio of their velocities in the same direction is in the range of 3:1 to 5:1 when no external electric field is present. The velocities ratio changes to of 6:1 to 8:1 under external electric field. This suggests that these systems may present an abrupt increase in the charge transport, under specific conditions, in an otherwise smoothly and monotonically increasing relation to the applied field. Their effective masses in these systems are also determined: the polaron effective mass is 4-8 times the rest mass of a free electron, and that of the bipolaron is 15-30 times the electron mass.

Polarons play a crucial role in the charge transport mechanism when it comes to organic molecular crystals. The features of their underlying properties - mostly the ones that directly impact the yield of the net charge mobility - are still not completely understood. Here, a two-dimensional Holstein-Peierls model is employed to numerically describe the stationary polaron properties in organic semiconductors at a molecular scale. Our computational protocol yields model parameters that accurately characterize the formation and stability of polarons in ordered and disordered oligoacene-like crystals. The results show that the interplay between the intramolecular (Holstein) and intermolecular (Peierls) electron-lattice interactions critically impacts the polaron stability. Such an interplay can produce four distinct quasi-particle solutions: free-like electrons, metastable polarons, and small and large polarons. The latter governs the charge transport in organic crystalline semiconductors. Regarding disordered lattices, the model takes into account two modes of static disorder. Interestingly, the results show that intramolecular disorder is always unfavorable to the formation of polarons whereas intermolecular disorder may favor the polaron generation in regimes below a threshold for the electronic transfer integral strength.

An important aspect concerning the performance of armchair graphene nanoribbons (AGNRs) as materials for conceiving electronic devices is related to the mobility of charge carriers in these systems. When several polarons are considered in the system, a quasi-particle wave function can be affected by that of its neighbor provided the two are close enough. As the overlap may affect the transport of the carrier, the question concerning how the density of polarons affect its mobility arises. In this work, we investigate such dependence for semiconducting AGNRs in the scope of nonadiabatic molecular dynamics. Our results unambiguously show an impact of the density on both the stability and average velocity of the quasi-particles. We have found a phase transition between regimes where increasing density stops inhibiting and starts promoting mobility; densities higher than 7 polarons per 45 Å present increasing mean velocity with increasing density. We have also established three different regions relating electric field and average velocity. For the lowest electric field regime, surpassing the aforementioned threshold results in overcoming the 0.3 Å fs-1 limit, thus representing a transition between subsonic and supersonic regimes. For the highest of the electric fields, density effects alone are responsible for a stunning difference of 1.5 Å fs-1 in the mean carrier velocity.

The dynamical scattering of two oppositely charged bipolarons in non-degenerate organic semiconducting lattices is numerically investigated in the framework of a one-dimensional tight-biding-Hubbard model that includes lattice relaxation. Our findings show that it is possible for the bipolaron pair to merge into a state composed of a confined soliton-antisoliton pair, which is characterized by the appearance of states within less than 0.1 eV from the Fermi level. This compound is in a narrow analogy to a meson confining a quark-antiquark pair. Interestingly, solitons are quasi-particles theoretically predicted to arise only in polymer lattices with degenerate ground state: in the general case of non-degenerate ground state polymers, isolated solitons are not allowed.

The recombination dynamics of two oppositely charged bipolarons within a single polymer chain is numerically studied in the scope of a one-dimensional tight-binding model that considers electron-electron and electron-phonon (e-ph) interactions. By scanning among values of e-ph coupling and electric field, novel channels for the bipolaron recombination were yielded based on the interplay between these two parameters. The findings point to the formation of a compound species formed from the coupling between a bipolaron and an exciton. Depending on the electric field and e-ph coupling strengths, the recombination mechanism may yield two distinct products: a trapped (and almost neutral) or a moving (and partially charged) bipolaron-exciton. These results might enlighten the understanding of the electroluminescence processes in organic light-emitting devices.

The geometry configuration of charged armchair graphene nanoribbons (AGNRs) is theoretically investigated in the framework of a two-dimensional tight-binding model that includes lattice relaxation. Our findings show that the charge distribution and, consequently, the bond length pattern is dependent on the parity of the nanoribbon width. In this sense, the lattice distortions decrease smoothly for increasingly wider GNRs. As should be expected, AGNRs belonging to a particular family present similar patterns for the bond lengths. The interplay between the electron-phonon coupling and band gap is also investigated. The results show that the electron-phonon coupling strength is fundamental to promote the transition from metallic towards semiconducting-like behavior for the band gap. Most important, such strength is crucial on defining the degree of lattice distortions in AGNRs.

The transport of polarons above the mobility threshold in organic and inorganic polymers is theoretically investigated in the framework of a one-dimensional tight-binding model that includes lattice relaxation. The computational approach is based on parameters for which the model Hamiltonian suitably describes different polymer lattices in the presence of external electric fields. Our findings show that, above critical field strengths, a dissociated polaron moves through the polymer lattice as a free electron performing Bloch oscillations. These critical electric fields are considerably smaller for inorganic lattices in comparison to organic polymers. Interestingly, for inorganic lattices, the free electron propagates preserving charge and spin densities' localization which is a characteristic of a static polaron. Moreover, in the turning points of the spatial Bloch oscillations, transient polaron levels are formed inside the band gap, thus generating a fully characterized polaron structure. For the organic case, on the other hand, no polaron signature is observed: neither in the shape of the distortion-those polaron profile signatures are absent-nor in the energy levels-as no such polaron levels are formed during the simulation. These results solve controversial aspects concerning Bloch oscillations recently reported in the literature and may enlighten the understanding about the charge transport mechanism in polymers above their mobility edge.

Based on a one-dimensional Su-Schrieffer-Heeger (SSH) model with electron correlation considered within the extended Hubbard model (EHM), we investigate the role played by electron-phonon coupling constant on intrachain polaron recombination in conjugated polymers. Our results suggest that a competition between external electric field and electron-phonon coupling on defining the behavior of the charge distribution of the system takes place. Whereas increasing electric field plays the role of destabilizing the charge carriers, an increase of the electron-phonon coupling has the opposite effect. Therefore, a suitable balance of these properties can give rise to the correct description of charge carrier dynamics in conducting polymers.

Polyparaphenylene is the prototypical conjugated polymer containing phenyl rings and its properties are good references for a family of derived polymers. We investigate the structure, stability, and dynamics of polarons and bipolarons in polyparaphenylene chains under an applied electric field. To do this, we use a bidimensional SSH Hamiltonian model with the Hubbard extension, i.e., with local and nearest-neighbor Coulomb interaction, which has been designed to work with general hexagonal lattices, from which polyparaphenylene can be seen as a prominent case. Using the time-dependent Hartree-Fock approximation, we calculate the structural characteristics, the maximum field strength, supported before polarons and bipolarons gets unstable, and the maximum velocity achieved by these charge carriers. We obtained the polaron and bipolaron terminal velocity to be 0.51 Å/fs and 1.15 Å/fs, respectively. The maximum field strength determined by our calculations is 0.54 mV/Å and 0.80 mV/Å, respectively. Our results are in good agreement with other theoretical methods and experiments.

Competing Interests: The authors have no conflicts of interest to declare.

The present paper concludes our series of kinetics studies on the reactions involved in the complex mechanism of nitrogen trifluoride decomposition. Two other related reactions that, along with this mechanism, take part in an efficient boron nitride growth process are also investigated. We report results concerning two abstraction reactions, namely NF2 + N ⇄ 2NF and NF3 + NF ⇄ 2NF2, and two dissociations, N2F4 ⇄ 2NF2 and N2F3 ⇄ NF2 + NF. State-of-the-art electronic structure calculations at the CCSD(T)/cc-pVTZ level of theory were considered to determine geometries and frequencies of reactants, products, and transition states. Extrapolation of the energies to the complete basis set limit was used to obtain energies of all the species. We applied transition state theory to compute thermal rate constants including Wigner, Eckart, Bell, and deformed theory corrections in order to take tunneling effects into account. The obtained results are in good agreement with the experimental data available in the literature and are expected to provide a better phenomenological understanding of the NF3 decomposition role in the boron nitride growth for a wide range of temperature values.

We report the results of electronic structure coupled to molecular dynamics simulations on organic polymers subject to a temperature gradient at low-temperature regimes. The temperature gradient is introduced using a Langevin-type dynamics corrected for quantum effects, which are very important in these systems. Under this condition we were able to determine that in these no-impurity systems the Seebeck coefficient is in the range of 1-3 μV/K. These results are in good agreement with reported experimental results under the same low-temperature conditions.

The influence of the electron-phonon (e-ph) interactions on the filed-included polaron dynamics in armchair graphene nanoribbons (GNRs) is theoretically investigated in the scope of a two-dimensional tight-binding model. The results show that the localization of the polaronic charge increases when the strength of e-ph coupling also increases. Consequently, the polaron saturation velocity decreases for higher e-ph coupling strengths. Interestingly, the interplay between the e-ph coupling strength and the GNR width changes substantially the polaron dynamics properties.

By means of a 2-D tight-binding model with lattice relaxation in a first-order expansion, we report different polaron properties depending on the armchair graphene nanoribbons width family as well as on its size. We find that representatives of the 3p+2 family do not present a polaronic-mediated charge transport. As for 3p and 3p+1 families, the polaron behavior was completely dependent on the system's width. In particular, we observed a greater degree of delocalization for broader nanoribbons; narrower nanoribbons of both families, on the contrary, typically presented a more localized polaronic-type transport. Energy levels and occupation numbers analysis are performed to rigorously assess the nature of the charge carrier. Time evolution in the scope of the Ehrenfest molecular dynamics was also carried out to confirm the collective behavior and stability of the carrier as a function of time. We were able to determine that polarons in nanoribbons of 3p family present higher mobility than those in 3p+1 nanoribbons. These results identify the transport process that takes place for each system, and they allow the prediction of the mobility of the charge carriers as a function of the structural properties of the system, thus providing guidance on how to improve the efficiency of graphene nanoribbon-based devices.

Objective: To assess the early complications in the orthopedic treatment of metastatic bone lesions and the factors associated with these complications., Method: There were assessed, retrospectively, 64 patients that underwent surgical treatment for bone metastases, analyzing the complications that occurred in the pre-operative and early post- operative period and associating them with the tumor origin, type of procedure done, the need of blood reposition before the surgery, the need of new surgical procedures and the mortality due to the complications., Results: Early complications in the treatment were observed in 17 (26.6%) patients, of which six (35.2%) ended up dying due to these complications. Regarding the type, 15 (23.8%) cases were due to surgical complications, four (6.3%) clinical and three (4.7%) patients showed clinical and surgical complications. There was no significant difference in the frequency of complications or mortality when assessed the type of reconstruction or affected region. The tumors with a renal origin needed more blood reposition and showed a bigger frequency of complications., Conclusion: The complications occurred in 26.6%. The complications are not related to the kind of treatment performed or to the region affected. The renal origin tumors showed a higher risk of hemorrhage.

Objective: To describe functional outcomes following surgical treatment of patients with patellofemoral instability submitted to patellar realignment., Methods: This was a retrospective study evaluating 34 operated knees for patellofemoral instability between 1989 and 2004. The patients were evaluated in the late postoperative period when a functional questionnaire was applied., Results: After a mean follow-up time of 6 years and 5 months, the mean score was 82.94 in the surgical group (p=0.00037). The results of this investigation showed pain relief in 97.05% and low rate of recurrent dislocation (5.88%), although lower scores were seen in intense articular activities (squatting, running and jumping). No patient developed osteoarthritis while being followed up., Conclusion: The procedure for joint described in this paper was shown to be effective for treating patients with recurrent patellofemoral instability.

Purpose: This article discusses current evidence in nutraceuticals and viscosupplementation uses in osteoarthritis (OA) treatment., Methods: A search was carried out to identify systematic reviews, randomized controlled trials, review articles, and original articles (PubMed and Cochrane Database) about nutraceuticals and viscosupplementation. The keywords used were nutraceuticals, glucosamine, chondroitin, diacerein, avocado, soybean unsaponifiables, nutraceuticals, and viscosupplementation, independently or combined with the terms "review" and "randomized.", Results: Glucosamine hydrochloride has no effect on pain management, although the sulfate formulation has a moderate effect. Diacerein leads to pain relief, with a superior carryover effect when compared with placebo. Avocado and soybean unsaponifiables may have positive effects on knee and hip OA, but long-term results could not be confirmed. Despite the American Academy of Orthopaedic Surgeons' recommendation against the use of hyaluronic acid in OA, some systematic reviews found some benefits in the knee., Conclusions: There is no evidence that nutraceuticals or viscosupplementation influences OA's natural progression. However, some of these agents seem to reduce pain and improve function., Level of Evidence: Level IV, systematic review of studies with Level I through Level IV evidence., (Copyright © 2015 Arthroscopy Association of North America. Published by Elsevier Inc. All rights reserved.)

Purpose: Femoral and tibial footprint coordinates have been well studied in double-bundle anterior cruciate ligament (ACL) reconstruction. However, in a single-bundle reconstruction approach, the central coordinate of femoral and tibial footprints have not been determined. The purpose of this study was to describe the central point locations of the ACL footprints visualized by three-dimensional computed tomography (3D CT) images and analysed by the quadrant method., Methods: Eight cadaveric knees were dissected, and the central points of ACL femoral and tibial footprints were marked and analysed using 3D CT images., Results: In the present study, the means (and standard deviation) of ACL femoral footprint dimensions were in the ventral-dorsal plane and in the cranial-caudal plane 9.4 ± 0.8 and 15.6 ± 0.9 mm, respectively. In the tibial side, the means of ACL footprint dimensions were in the anterior-posterior and in the medial-lateral 18.5 ± 1.9 and 15.5 ± 1.0 mm, respectively. In the tomographic analyses, the means of femoral central location coordinates in the ventral-dorsal (y) and in the cranial-caudal (x) axes were 35.3 ± 4.5 and 30.0 ± 1.6 %, respectively. The means of tibial central location coordinates were in the anterior-posterior (y) and in the medial-lateral (x) axes, respectively: 40.5 ± 5.3 and 50.2 ± 1.3 %, respectively., Conclusions: These computed tomographic coordinates might help future studies as a reference on ACL single-bundle anatomic reconstruction, with respect to the management of ACL revision surgery or in symptomatic patients after ACL reconstruction. Improvements in three-dimensional image acquisition could facilitate its intraoperative applicability in the coming years.

The field-induced dynamics of polarons in armchair graphene nanoribbons (GNRs) is theoretically investigated in the framework of a two-dimensional tight-binding model with lattice relaxation. Our findings show that the semiconductor behavior, fundamental to polaron transport to take place, depends upon of a suitable balance between the GNR width and the electron-phonon (e-ph) coupling strength. In a similar way, we found that the parameter space for which the polaron is dynamically stable is limited to an even narrower region of the GNR width and the e-ph coupling strength. Interestingly, the interplay between the external electric field and the e-ph coupling plays the role to define a phase transition from subsonic to supersonic velocities for polarons in GNRs.

The influence of different charge carrier concentrations on the recombination dynamics between oppositely charged polarons is numerically investigated using a modified version of the Su-Schrieffer-Heeger (SSH) model that includes an external electric field and electron-electron interactions. Our findings show that the external electric field can play the role of avoiding the formation of excited states (polaron-exciton and neutral excitation) leading the system to a dimerized lattice. Interestingly, depending on a suitable balance between the polaron concentration and the electric field strength, the recombination mechanism can form stable polaron-excitons or neutral excitations. These results may provide guidance to improve the electroluminescence efficiency in Polymer Light Emitting Diodes.

In this work, rovibrational energies and spectroscopic constants for the water -Ng complexes (Ng = He, Ne, Ar, Kr and Xe) were calculated through two different approaches (by solving the Nuclear Schrödinger equation and by applying the Dunham's method) and using two different potential energy curves (PEC). These PEC were determined using potential parameters obtained through molecular beam scattering experiments and accurate theoretical calculation, respectively. It was found that the theoretical rovibrational energies are in a good agreement (only for the lowest numbers of vibrational states) with those obtained through experimental PEC. Another important conclusions was regarding the calculated first two rovibrational energies for the H 2 O-Ar system, that are in a good agreement with the experimental data.

Background: Anterior cruciate ligament (ACL) reconstruction using a single-bundle transtibial technique can achieve good or excellent results in more than 90% of patients, but anatomical and biomechanical studies have questioned its ability to restore knee function. The purpose of this study was to evaluate clinical and tomographic results (patient satisfaction, knee function, and tunnel location) of patients who underwent transportal or transtibial single-bundle ACL reconstruction., Methods: Seventy-one patients with ACL tears were included. Forty-one patients were treated by the single-bundle transportal technique and 30 patients were treated by the single-bundle transtibial technique. Clinical and tomographic data were analyzed in both groups., Results: After a minimum of 2-year period, the transportal group showed more patients with normal clinical tests than the transtibial group (Lachman [p=0.037], pivot shift [0.00], anterior drawer [0.002]; and arthrometer [0.002] tests). Regarding CT evaluation, transportal and transtibial groups obtained the following femoral central tunnel location (mean [SD]), as percentage: 30 (6.5) and 4.2 (6.4) in high-low axis; and 30.9 (5.9) and 33.2 (4.6) in the deep-shallow axis. Values in the tibial side were, respectively: 38 (6.5) and 46.0 (6.8) in the anterior-posterior axis; and 47.2 (2.5) and 46.9 (2.1) in the medial-lateral axis., Conclusion: CT findings showed that the transportal single-bundle technique positions the ACL tunnel closer to the native ACL footprint in both femur and tibia compared with the transtibial single-bundle technique. Moreover, mild asymptomatic instability and extension deficit were observed more often in the transtibial group., (Copyright © 2014 Elsevier B.V. All rights reserved.)

We consider the analytical representation of the potential energy surfaces of relevance for the intermolecular dynamics of weakly bound complexes of chiral molecules. In this paper we study the H2O2-Ng (Ng=He, Ne, Ar, Kr, and Xe) systems providing the radial and the angular dependence of the potential energy surface on the relative position of the Ng atom. We accomplish this by introducing an analytical representation which is able to fit the ab initio energies of these complexes in a wide range of geometries. Our analysis sheds light on the role that the enantiomeric forms and the symmetry of the H2O2 molecule play on the resulting barriers and equilibrium geometries. The proposed theoretical framework is useful to study the dynamics of the H2O2 molecule, or other systems involving O-O and S-S bonds, interacting by non-covalent forces with atoms or molecules and to understand how the relative orientation of the O-H bonds changes along collisional events that may lead to a hydrogen bond formation or even to selectivity in chemical reactions.

The intrachain recombination dynamics between oppositely charged polarons is theoretically investigated through the use of a version of the Su-Schrieffer-Heeger (SSH) model modified to include an external electric field, an extended Hubbard model, Coulomb interactions, and temperature effects in the framework of a nonadiabatic evolution method. Our results indicate notable characteristics concerning the polaron recombination: (1) it is found that there exists a critical temperature regime, below which an exciton is formed directly and (2) a pristine lattice is the resulting product of the recombination process, if the temperature is higher than the critical value. Additionally, it is found that the critical electric field regime plays the role of drastically modifying the system dynamics. These facts suggest that thermal effects in the intrachain recombination of polarons are crucial for the understanding of electroluminescence in optoelectronic devices, such as Polymer Light Emitting Diodes.

In this work we apply quasiclassical trajectory theory to the X + Li2 → Li + LiX reactions, with X standing for H, D, T, and Mu, in order to determine dynamical properties such as state-to-state reactive cross-section, rotational, vibrational, and translational product distributions. By using the literature benchmark potential energy surface, we were able to predict the aforementioned dynamical property in remarkable qualitative agreement with data in the literature for the H + Li2 → Li + LiH channel. Particularly, our results points toward the well known cross section independence with ro-vibrational excitations for high excitation regimes. Since the methodology is known to be well suited for the other species, as we considered the same PES, our results are expected to be similarly accurate for D, T, and Mu. The present work consists on a significant progress in this area of research, since previous theoretical calculations-based on known potential energy surface-deviated from the experimental results.

Using a modified version of the Su-Schrieffer-Heeger (SSH) model combined with the extended Hubbard model (EHB), the recombination between a singlet exciton pair is investigated under the influence of an external electric field, electron-electron interactions, and temperature effects in the scope of a nonadiabatic evolution method. The excitons are positioned very close to each other in a way to mimic a high-density region in monomolecular conjugated polymer systems. Results show that there are mainly three possible channels resulting from singlet-singlet exciton recombination: (1) forming an excited negative polaron and an excited positive bipolaron, (2) forming two free and excited oppositely charged polarons, and (3) forming a biexciton. These results suggest that the recombination processes critically depends on the condition imposed to the system. The description of this dependence, as carried out in the present work, may provide guidance to improve the generation of free charge carriers in organic optoelectronic devices.

Combining the one-dimensional tight-binding Su-Schrieffer-Heeger (SSH) model and the extended Hubbard model (EHM), the scattering of two oppositely charged bipolarons and a bipolaron-polaron pair is investigated under the influence of impurity effects using a nonadiabatic evolution method. These novel results for bipolarons show that the oppositely charged quasi-particles scatter into a mixed state composed of bipolarons and excitons. The excitation yield depends sensitively on the strength of the applied electric field. In the presence of an impurity, the critical electric field regime for formation of a state composed by bipolarons and excitons is increased. Additionally, we were able to obtain critical values of electric fields that played the role of drastically modifying the system dynamics. These facts suggest that the scattering between bipolarons and a bipolaron-polaron pair in the presence of impurities is crucial for the understanding of electroluminescence in optoelectronics devices, such as polymer light emitting diodes.

Electronic and vibrational properties of different single-walled carbon nanotubes (SWNTs) interacting with a CO2 molecule are investigated through the use of density functional theory (DFT) calculations and the discrete variable representation (DVR) method, respectively. We observed a considerable geometry difference between pristine and doped nanotubes. Consequently, a greater binding energy between the former type of nanotubes and the adsorbing molecule is achieved, a fact that finds experimental support and leads us to consider cobalt-doped nanotubes as promising candidates for chemical sensors. From the vibrational point of view, we note that the zigzag chirality tends to present higher values of vibrational frequencies for most of the states considered regardless of the nanotubes being doped or not. The potential energy curves (PECs) for the interactions between CO2 and all of the considered nanotubes together with spectroscopic constants are provided, and the reliability of the performed calculations makes the data a useful source of comparison for future works.

We report the effects of electron-lattice coupling on the charge density distribution study of armchair graphene nanoribbons (GNRs). Here, we perform a theoretical investigation explaining the unexpected electronic density states observed experimentally. By means of a tight-binding approach with electron-lattice coupling, we obtained the same characteristic pattern of charge density along the C-C bonds suggested by both scanning tunneling and transmission electron microscopic measurements. Our results suggest electronic localized states whose sizes are dependent on the GNR width. We also show that our model rescues the quasi-particle charge-transport mechanism in GNRs. The remarkable agreement with experimental evidence allows us to conclude that our model could be, in many aspects, a fundamental tool when it comes to the phenomenological understanding of the charge behavior in this kind of system.

Exciton dissociation and charge recombination processes in organic semiconductors, with thermal effects taken into account, are described in this paper. Here, we analyzed the mechanisms of polaron-excitons dissociation into free charge carriers and the consequent recombination of those carriers under thermal effects on two parallel π-conjugated polymers chains electronically coupled. Our results suggest that exciton dissociation in a single molecule give rise to localized, polaron-like charge carrier. Besides, we concluded that in the case of interchain processes, the bimolecular polaron recombination does not lead to an usual exciton state. Rather, this type of recombination leads to an oscillating dipole between the two chains. The recombination time obtained here for these processes are in agreement with the experimental results. Finally, our results show that temperature effects are essential to the relaxation process leading to polaron formation in a single chain, as in the absence of temperature, this process was not observed. In the case of two chains, we conclude that temperature effects also help the bimolecular recombination process, as observed experimentally., (© 2011 American Institute of Physics)

In this work we analyzed the multiple channels of the reaction NF+F through the evaluation of thermal rate constants with both Wigner and Eckart tunneling corrections. Minimum energy paths and intrinsic reaction coordinates of the systems were obtained and accurately studied in order to ensure the consistency of our results. Specifically, we investigated the NF + F = N + F(2), NF + F = NF + F, and NF(2) = NF + F, reactive systems. As experimental data are available for the latter reaction, we were able to conclude that our thermal rate constants are in agreement for a wide range of temperatures. The here performed study is relevant to the understanding of the decomposition process of nitrogen trifluoride (NF(3))., (© 2011 American Chemical Society)