bluuebunny/crossref_metadata_2025 huggingface dataset:
Plate augmentation and bone grafting in treatment of femoral shaft nonunion initially fixed by intramedullary nail
Authors: Mohamed Mohamed A. , Noaman Hassan H. , Soroor Yasser O. , Elsayed Moustafa
Published: May 2022

Introduction: This study aims to evaluate the results of plate augmentation and bone grafting without removing the nail in the treatment of nonunited, nailed femoral shaft fractures.Methods: Twenty patients with atrophic nonunion femoral shaft fractures initially fixed by intramedullary nail were treated by augmentation plating and iliac bone graft with retention of the nail. Patients were evaluated at regular intervals using an X-ray and Wu scoring system, which assesses clinical and radiological signs of healing.Results: All 20 patients achieved bony union at a mean time of 4.9 months (3–8 months). According to Wu’s score, 12 cases showed excellent results, and 8 cases obtained good results with no complications recorded.Conclusion: augmentation plating and iliac bone graft provide a good and safe method of treatment of previously nailed and non-united femoral shaft fractures.

Level of evidence: Level 4; Case Series.
Interstitial Laser Ablation of Feeding Vessels to a Large Placental Chorioangioma
Authors: Turgut Ezgi , Atalay Aysegul , Sakcak Bedri , Sahin Dilek
Published: May 2022

Background Chorioangioma is a vascular neoplasm of the placenta with the potential to cause heart failure, hydrops, and even death.

Case A 30-year-old patient was referred owing to a large placental chorioangioma and fetal hydrops at 28 weeks of gestation. The patient underwent ultrasound-guided interstitial laser ablation. Ten days later, fetal blood transfusion was performed and at 31 weeks of gestation, and the patient delivered a female infant by cesarean section. The newborn was discharged from the neonatal intensive care unit without any complication.

Conclusion According to our case, large placental chorioangioma may have a favorable outcome with interstitial laser ablation and fetal transfusion.
Management of Facial Second-Degree Burns with Nanocellulose-Based Dressing: A Case Series and Systematic Review
Authors: Ciudad Pedro , Escandón Joseph M. , Bravo Lilyan L. , Manrique Oscar J.
Published: May 2022

Previous studies have evaluated the effectiveness of bacterial nanocellulose (BNC) for the treatment of thermal injuries, but the synergic effect of platelet-rich plasma (PRP) with BNC-based dressing for burns still requires further investigation. Herein, we evaluated the effectiveness of BNC dressings in the management of facial burns using PRP. Patients with second-degree facial burns were treated with BNC-based wound dressings after debridement. The burn's depth and epithelialization were evaluated by clinical assessment. Besides using the dressings, we injected PRP subcutaneously into the left-hemifacial burns. The right hemiface was only treated with the dressings. Scar quality was assessed using the Patient and Observer Scar Assessment Scale (POSAS). Eight patients were included with superficial second-degree burns in 75% of the cases and deep second-degree burns in 25%. Overall, dressings were placed 3.25 days after the initial insult. None of the patients presented with complications after dressing placement. Dressing changes were not required, and no further surgical management was necessary. The mean time for epithelialization was 11.4 days. During subgroup analysis, we did not find a significant difference in the epithelialization time when comparing BNC-based dressings (11.8 days) to BNC-based dressings + PRP (11 days, p = 0.429). The mean POSAS scores from a patient (17 vs. 12.3, p = 0.242) and surgeon (13.5 vs. 11.3, p = 0.26) standpoint were not significantly different using BNC-based dressings versus BNC-based dressings + PRP. Nanocellulose-based dressings are effective to treat second-degree facial burns. It enhances reepithelialization with optimal esthetic outcomes with or without PRP.
Entrapment Neuropathies of the Shoulder
Authors: Alaia Erin F. , Day Michael S. , Alaia Michael J.
Published: May 2022

Entrapment neuropathies of the shoulder most commonly involve the suprascapular or axillary nerves, and they primarily affect the younger, athletic patient population. The extremes of shoulder mobility required for competitive overhead athletes, particularly in the position of abduction and external rotation, place this cohort at particular risk. Anatomically, the suprascapular nerve is most prone to entrapment at the level of the suprascapular or spinoglenoid notch; the axillary nerve is most prone to entrapment as it traverses the confines of the quadrilateral space.

Radiographs should be ordered as a primary imaging study to evaluate for obvious pathology occurring along the course of the nerves or for pathology predisposing the patient to nerve injury. Magnetic resonance imaging plays a role in not only identifying any mass-compressing lesion along the course of the nerve, but also in identifying muscle signal changes typical for denervation and/or fatty atrophy in the distribution of the involved nerve.
Technical Update on MR Neurography
Authors: Martín-Noguerol Teodoro , Montesinos Paula , Hassankhani Alvand , Bencardino Dario A. , Barousse Rafael , Luna Antonio
Published: May 2022

Imaging evaluation of peripheral nerves (PNs) is challenging. Magnetic resonance imaging (MRI) and ultrasonography are the modalities of choice in the imaging assessment of PNs. Both conventional MRI pulse sequences and advanced techniques have important roles. Routine MR sequences are the workhorse, with the main goal to provide superb anatomical definition and identify focal or diffuse nerve T2 signal abnormalities. Selective techniques, such as three-dimensional (3D) cranial nerve imaging (CRANI) or 3D NerveVIEW, allow for a more detailed evaluation of normal and pathologic states. These conventional pulse sequences have a limited role in the comprehensive assessment of pathophysiologic and ultrastructural abnormalities of PNs. Advanced functional MR neurography sequences, such as diffusion tensor imaging tractography or T2 mapping, provide useful and robust quantitative parameters that can be useful in the assessment of PNs on a microscopic level. This article offers an overview of various technical parameters, pulse sequences, and protocols available in the imaging of PNs and provides tips on avoiding potential pitfalls.
Imaging of Entrapment Neuropathies in the Ankle
Authors: Jo Stephanie Y. , Khurana Navpreet , Shabshin Nogah
Published: May 2022

Entrapment neuropathies of the ankle and foot pose a major diagnostic challenge and thus remain underdiagnosed. Recent advancements in imaging modalities, including magnetic resonance neurography (MRN), have resulted in considerable improvement in the anatomical localization and identification of pathologies leading to nerve entrapment. MRN supplements clinical examination and electrophysiologic studies in the diagnosis of neuropathies, aids in assessing disease severity, and helps formulate management strategies. A comprehensive understanding of the anatomy and imaging features of the ankle is essential to diagnose and manage entrapment neuropathies accurately. Advancements in imaging and their appropriate utilization will ultimately lead to better diagnoses and improved patient outcomes.
Retrospective Comparison of Titanium Hybrid Locking Plate with Stainless Steel Hybrid Dynamic Compression Plate for Pancarpal Arthrodesis: 23 Dogs
Authors: Chong Wye Li , Eckart Louisa Ho , Sul Rui , Jermyn Kieri , Michelsen Jacob
Published: May 2022

Objective The aim of this study was to evaluate outcomes and complications of dogs that had pancarpal arthrodesis (PCA) using a titanium hybrid advanced locking plate system (ALPS) and stainless steel hybrid dynamic compression plate (HDCP).

Study Design Retrospective observational study.

Methods Medical records (2007–2020) were reviewed for cases that had PCA performed using ALPS or HDCP. Implant characteristics including metacarpal coverage (MCov), metacarpal width occupied by screw diameter percentage and carpal arthrodesis angle (CAA), complications and outcomes were recorded.

Results Pancarpal arthrodesis was performed with ALPS on 15 limbs from 12 dogs, and HDCP on 14 limbs from 11dogs. Median follow-up time was 1,157 days (range: 62–1,902 days) for ALPS group and 340 days (range: 43–1,465 days) for HDCP. Median MCov for ALPS group was 74% (range: 60–87.5%) compared with 56.5% (range: 49.7–91.3%) for HDCP (p = 0.001). There was no difference in CAA and metacarpal width to screw diameter percentage between ALPS and HDCP group. Major and minor complications and surgical site infection rates were not statistically different between the two groups. Plate fracture occurred in 2/15 ALPS PCA and screw loosening occurred in 4/14 HDCP PCA. Full function was achieved in 8/12 and 8/11 of ALPS and HDCP cases, respectively, which was not statistically different (p = 0.76).

Conclusion The use of ALPS offers comparable performance to HDCP for PCA
Influence of the Near-Cortical Over-Drilling Technique on the Mechanical Behaviour of Locking Plate Constructs Applied in Maned Wolf's Femur
Authors: Siqueira Rafael C. , Rahal Sheila C. , Mesquita Luciana R. , Voorwald Fabiana A. , Fernandes Martin F. , Tosati Marcos , Ribeiro Celso R. , Scorsato Paulo S.
Published: May 2022

Objective The aim of this study was to evaluate the influence of near-cortical over-drilling holes on the mechanical behaviour of locking plate constructs applied in maned wolf's femur by using mechanical testing and finite element method (FEM).

Study Design Seven pairs of adult maned wolves (Chrysocyon brachyurus) femur bones were randomly distributed into four groups. In all groups, a 3.5 mm locking compression plate, designed with 12 combi-holes and one locked, was applied to the lateral surface of the femur. G1 (n = 4) received bicortical locking screws placed in holes 1, 3, 5, 8, 10 and 12. In G2 (n = 5), the plate was applied as used in G1, but the application of the locked screws involved the near-cortical over-drilling technique. In G3 (n = 4), the plate was applied as used in G2, but the size of the near-cortical over-drilling was larger. The combi-holes 6 and 7 were maintained over a 10 mm fracture gap without screws. All constructs were tested for failure in the axial load. The axial load was applied eccentrically to the femoral head.

Results Statistical differences were observed in the maximum load with G3 > G1 and G3 > G2, and in the deflection with G2 > G1 and G2 > G3. The FEM showed the lowest total displacement of the bone-plate constructs as well as of the plate in G1 compared with G2 and G3.

Conclusion The near-cortical over-drilling technique used in unstable fractures induced in the maned wolf's femur showed by static axial compression test that maximum load and deflection are dependent on drill hole size induced in the near-cortex. Based on FEM, the lowest total displacement of the bone-plate constructs was observed in Group 1.
Nerve Entrapments in the Pelvis and Hip
Authors: Lo Lawrence , Duarte Alejandra , Bencardino Jenny T.
Published: May 2022

Clinical symptoms of pelvic entrapment neuropathies are widely variable and frequently nonspecific, thus rendering it difficult to localize and diagnose. Magnetic resonance imaging (MRI), and in particular MR neurography, has become increasingly important in the work-up of entrapment neuropathies involving the pelvic and hip nerves of the lumbosacral plexus. The major sensory and motor peripheral nerves of the pelvis and hip include the sciatic nerve, superior and inferior gluteal nerves, femoral nerve, lateral femoral cutaneous nerve, obturator nerve, and pudendal nerve. Familiarity with the anatomy and imaging appearance of normal and pathologic nerves in combination with clinical presentation is crucial in the diagnosis of entrapment neuropathies.
Plasmons in semiconductor and topological insulator wires with large dielectric constant
Authors: Huang Yi , Sheu Chao-Hsiang , Shklovskii B. I.
Published: May 2022

The dispersion law of plasmons running along thin wires with radius a is known to be practically linear. We show that in wires with a dielectric constant κ much larger than that of its environment κe, such dispersion law crosses over to a dispersionless three-dimensional-like law when the plasmon wavelength becomes shorter than the length (a/2)(κ/κe)ln(κ/2κe) at which the electric field lines of a point charge exit from the wire to the environment. This happens both in trivial semiconductor wires and wires of three-dimensional topological insulators.
Hot-carrier multi-junction solar cells: A synergistic approach
Authors: Giteau Maxime , Almosni Samy , Guillemoles Jean-François
Published: May 2022

Conventional single-junction solar cells have a theoretical efficiency limit around 33%, and multi-junction solar cells (MJSCs) are currently the only technology to overcome this limit. The demonstration of hot-carrier solar cells (HCSCs), another high-efficiency approach that relies on harvesting the kinetic energy of the photo-generated carriers, has so far been hindered due to the difficulty of mitigating carriers' thermalization. In this letter, we highlight the synergies of these two concepts by introducing the hot-carrier multi-junction solar cell (HCMJSC), a MJSC with a thin hot-carrier top junction. Using a detailed balance model, we compare the efficiency of different devices as a function of three parameters: the bandgap of the top and bottom junctions, the top cell thickness, and an effective thermalization coefficient, which encapsulates information on both thermalization and light trapping. Besides allowing for a much broader range of material combinations than MJSCs, we show that HCMJSCs can reach efficiencies higher than MJSCs with a larger thermalization coefficient than HCSCs. As such, HCMJSCs could provide a preferred route toward the development of hot-carrier-based high efficiency devices.
The N-soliton solution to the higher-order nonlinear Schrödinger–Maxwell–Bloch system via the Riemann–Hilbert approach
Authors: Guo Yuli , Zhang Weiguo , Liu Leilei
Published: May 2022

In this paper, we study the N-soliton solution of the high-order nonlinear Schrödinger–Maxwell–Bloch system via the Riemann–Hilbert approach. Based on a Lax pair of the system, we carry out a spectral analysis and construct the corresponding Riemann–Hilbert problem. By solving the Riemann–Hilbert problem without reflection, we obtain the N-soliton solution of the system, especially the explicit expression of the single-soliton solution and the expression of the two-soliton solution. The partial three-dimensional diagrams of single-soliton and two-soliton solutions are also given. By comparing the diagrams, we also discuss the relationship between the parameters of the system and the soliton direction.
Generalized computational ablation model of multi-wire cylindrical Z-pinches
Authors: Repin B. G. , Orlov A. P.
Published: May 2022

The generalized computational ablation model of multi-wire Z-pinches is developed. Using derived equations, one can calculate at each moment of time both the mass ablation rate from single and nested cylindrical wire arrays as well as the matter ablation velocity. These two important variables provide the capability to numerically simulate high energy density Z-pinch experiments in a wide range of load parameters: the initial multi-wire array radius up to tens of centimeters, the inter-wire gap up to a few millimeters, the Z-pinch implosion time up to a few microseconds, and the current amplitude in a load up to tens of mega-amperes. The generalized ablation model makes it possible to reproduce the main characteristics of the Z-pinch implosion, such as the moment of starting and following movement trajectory of current-plasma sheath, timing of x-ray pulse generation, its duration, x-ray power, and total radiation energy, in radiative magneto-hydrodynamic calculations. The generalized computational ablation model of tungsten multi-wire Z-pinch was validated using results of experiments with explosive magneto-cumulative generators (Russia) and was applied further to various pulsed power generators such as Z-accelerator, PTS, MAGPIE, and Angara-5-1.
High-performance hybrid biofuel cells using amphiphilic assembly based enzyme electrodes
Authors: Kwon Cheong Hoon , Kang Minchul , Kwon Minseong , Nam Donghyeon , Song Yongkwon , Yong Euiju , Oh Min-Kyu , Kim Yongju , Yeom Bongjun , Moon Jun Hyuk , Lee Seung Woo , Cho Jinhan
Published: May 2022

Biofuel cells, which convert chemical energy into electrical energy at mild temperature and over moderate pH ranges, have been considered some of the most promising candidates for powering biomedical devices. However, most biofuel cells provide low power output and short-term operational stability due to their poor electron transfer. To address these issues, we use a unique amphiphilic assembly method to generate hybrid biofuel cells with high power output and good operational stability. This approach can induce favorable interfacial interactions between electrocatalysts and significantly improve the electron transfer kinetics of electrodes. In this study, glucose oxidase (in aqueous media) is repeatedly assembled with hydrophobic metal nanoparticles (in nonpolar media) on a conductive textile. The formed biofuel cell exhibits remarkably high power output (7.3 mW cm−2) and good operational durability. We believe that our assembly approach can provide a basis for preparing a variety of high-performance bioelectrochemical devices, including biofuel cells.
Dispersion medium crystallization effect on the magnetic susceptibility of ferrofluids
Authors: Dikansky Yuri I. , Ispiryan Anna G. , Arefyev Igor M. , Drozdov Andrey S. , Zakinyan Arthur R.
Published: May 2022

Ferrofluids (magnetic colloids) with a dispersion medium crystallizing with a decrease in temperature are investigated. Temperature dependences of the dynamic magnetic susceptibility of such ferrofluids were measured. For comparison, similar susceptibility dependences of ferrofluids with a dispersion medium that does not form a crystalline structure when solidified by cooling are also presented. It is demonstrated that crystallization of the dispersion medium leads to an inhomogeneous spatial distribution of dispersed phase particles and the formation of regions of high particle concentration. This does not happen in the case of colloids with a dispersion medium that does not form a crystalline structure. It is concluded that the formation of regions of high concentrations of dispersed phase particles during crystallization is the cause for a jump in colloid magnetic susceptibility. This conclusion refutes the previously existing opinion that the reason for the jump in the susceptibility of a ferrofluid at the temperature of transition to a solid state is the blocking of Brownian degrees of freedom of particles.
Numerical study on vortex-induced vibration of wind turbine airfoil at high angle of attack via free vibration simulation
Authors: Lian Bo , Zhu Xiaocheng , Du Zhaohui
Published: May 2022

Dynamic response of an elastically mounted wind turbine airfoil at 90° angle of attack is investigated with free vibration simulation. The airfoil motion and unsteady aerodynamic force due to vortex shedding couple with each other, possibly resulting in vortex-induced vibration. This situation may be encountered during wind turbine parking or idling operations, which potentially leads to structure damage. Considering the frequency lock-in phenomenon of the vortex-induced vibration, the shedding frequency will synchronize with the structure natural frequency that could cause limit cycle oscillations. The frequency lock-in range of the elastically mounted airfoil is first determined by employing the free vibration simulation. The amplitude and stability of the limit cycle oscillation predicted based on the aerodynamic damping solved by the prescribed vibration simulation are in good agreement with the free vibration simulation. The transient process of the vortex-induced vibration is illustrated for different incoming velocities, airfoil mass, and initial positions. The aerodynamic damping is proven an efficient way to understand and predict the complex aeroelastic behavior during vortex-induced vibration.
Impact of titanium doping and pulsing conditions on the analog temporal response of hafnium oxide based memristor synapses
Authors: Athena Fabia F. , West Matthew P. , Basnet Pradip , Hah Jinho , Jiang Qi , Lee Wei-Cheng , Vogel Eric M.
Published: May 2022

Hafnium oxide non-volatile memories have shown promise as an artificial synapse in neuromorphic computing architectures. However, there is still a need to fundamentally understand how to reliably control the analog resistance change induced by oxygen ions that partially rupture or re-form the conductive filament. In this work, the impact of measurement conditions (pulse amplitude and pulse width) and titanium dopants on the analog resistance change of atomic layer deposited hafnium oxide memristor synapses are studied. A lower pulse amplitude improves the linearity of resistance change as a function of the number of pulses but results in a smaller memory window. The addition of titanium dopants does not substantively change the analog resistance modulation of hafnium oxide. Density functional theory calculations show that titanium strongly impacts oxygen ion motion in the HfxTiyOz matrix but does not impact significantly in the HfTi metallic filament. This study demonstrates that the analog characteristic of HfxTiyOz artificial synapses is largely independent of the titanium doped bulk oxide since the resistance change is primarily controlled by the HfTi metallic conducting filament.
Near-field nano-spectroscopy of strong mode coupling in phonon-polaritonic crystals
Authors: Hu Xin , Lo Tsz Wing , Mancini Andrea , Gubbin Christopher R. , Martini Francesco , Zhang Jian , Gong Zhongmiao , Politi Alberto , De Liberato Simone , Zhang Xuefeng , Lei Dangyuan , Maier Stefan A.
Published: May 2022

Strongly coupled phonon polaritons in patterned polar dielectric nano-resonators give rise to the formation of hybridized energy states with intriguing properties. However, direct observation of mode coupling in these periodic nanostructures is still challenging for momentum-matching-required far-field spectroscopies. Here, we explore the near-field response of strong coupling between propagating and localized polariton modes sustained in SiC phonon polaritonic crystals (PhPCs) to reveal the evolution of Rabi splittings with the change of lattice constant in the near-field perspective. The near-field nano-spectra of PhPCs show distinct Rabi splitting near the forbidden bands of ∼16 cm−1 in the band structures. In particular, an exotic three-polariton-coupling effect is observed with three splitting peaks in the nano-spectra induced by the interaction between local monopolar modes in nano-pillars and zone-folded phonon polaritons. Furthermore, sharp dips indicating weak near-field scatterings appear in nano-spectra at the intrinsic frequencies of the monopolar modes with strong local-field enhancement, which are estimated to be bright scattering peaks intuitively. These results would inspire the dispersion engineering and characterization of coupled phononic nano-resonators for diverse nanophotonic applications.
Replacing the detector mask with a structured scintillator in edge-illumination x-ray phase contrast imaging
Authors: Massimi Lorenzo , Kallon Gibril K. , Buchanan Ian , Endrizzi Marco , Dobrosz Piotr , Brooks Rob , Brau Daniel , Bullard Ed , Olivo Alessandro
Published: May 2022

We present a proof-of-concept edge illumination x-ray phase contrast system where the detector mask has been replaced by an indirect conversion detector in which sensitive and insensitive regions have been obtained by “patterning” the scintillator. This was achieved by creating a free-standing grid with period and aperture size matching that of a typical detector mask and filling the apertures with gadolinium oxysulfide. Images of various samples were collected with both the modified and the original edge illumination systems based on the use of two masks to characterize the performances of this detector design. We found that, despite the proof-of-concept nature of this attempt resulting in a structured detector with suboptimal performance, it allows effective separation of the attenuation and refraction channels through phase retrieval and the visualization of hard-to-detect features such as cartilage through the latter channel, thus demonstrating that the proposed approach holds the potential to lead to improved stability since it will use a single optical element facilitating the design of rotating phase contrast systems or the retrofitting of conventional x-ray systems.
Concentration dependence of photoluminescence properties and exciton dynamics in Mn:CsPb(BrCl)3 quantum dots
Authors: Zhou Yue , Liu Li , Wang Xiaoyu , Guo Xitao , Chen Xifang , Qin Sai , Yi Zao , Li Gongfa , Zeng Liangcai
Published: May 2022

All-inorganic lead halide perovskite quantum dots (IPQDs) display some intriguing magnetic, electronic, and optical properties by introducing a transition metal Mn element. In this Letter, Mn-doped CsPb(BrCl)3 IPQDs with a cubic structure have been synthesized by the hot injection method. What make us excited is that the photoluminescence properties of a fixed ensemble of Mn-doped CsPb(BrCl)3 IPQDs systematically depend on the varying concentration. This experimental phenomenon can be well explained by the quantitative model based on photon reabsorption. The results combining experiments with theoretical models indicate that the photon reabsorption is of paramount importance in the analysis of the luminescence properties of colloidal quantum dots especially at high concentrations. Further analysis based on time-resolved fluorescence and transient absorption spectroscopy reveals the effect of the solution concentration on the Mn-doped CsPb(BrCl)3 IPQD exciton dynamics. The results suggest that exciton energy transfer can take place both inside and between IPQDs and also can be enhanced by increasing the concentration of a Mn-doped CsPb(BrCl)3 IPQD solution. These results are of great significance to accurately interpret and control the luminescence properties of IPQDs.
Post-acquisition mask misalignment correction for edge illumination x-ray phase contrast imaging
Authors: Shoukroun D. , Doherty A. , Endrizzi M. , Bate D. , Fromme P. , Olivo A.
Published: May 2022

Edge illumination x-ray phase contrast imaging uses a set of apertured masks to translate phase effects into variation of detected intensity. While the system is relatively robust against misalignment, mask movement during acquisition can lead to gradient artifacts. A method has been developed to correct the images by quantifying the misalignment post-acquisition and implementing correction maps to remove the gradient artifact. Images of a woven carbon fiber composite plate containing porosity were used as examples to demonstrate the image correction process. The gradient formed during image acquisition was removed without affecting the image quality, and results were subsequently used for quantification of porosity, indicating that the gradient correction did not affect the quantitative content of the images.
Complex Fermi–Löwdin orbital self-interaction correction
Authors: Withanage Kushantha P. K. , Jackson Koblar A. , Pederson Mark R.
Published: May 2022

This paper introduces the use of complex Fermi orbital descriptors (FODs) in the Fermi–Löwdin self-interaction-corrected density functional theory (FLOSIC). With complex FODs, the Fermi–Löwdin orbitals (FLOs) that are used to evaluate the SIC correction to the total energy become complex. Complex FLO-SIC (cFLOSIC) calculations based on the local spin density approximation produce total energies that are generally lower than the corresponding energies found with FLOSIC restricted to real orbitals (rFLOSIC). The cFLOSIC results are qualitatively similar to earlier Perdew–Zunger SIC (PZ-SIC) calculations using complex orbitals [J. Chem. Phys. 80, 1972 (1984); Phys. Rev. A 84, 050501(R) (2011); and J. Chem. Phys. 137, 124102 (2012)]. The energy lowering stems from the exchange–correlation part of the self-interaction correction. The Hartree part of the correction is more negative in rFLOSIC. The energy difference between real and complex solutions is greater for more strongly hybridized FLOs in atoms and for FLOs corresponding to double and triple bonds in molecules. The case of N2 is examined in detail to show the differences between the real and complex FLOs. We show that the complex triple-bond orbitals are simple, and physically appealing combinations of π and σg orbitals that have not been discussed before. Consideration of complex FODs, and resulting unitary transformations, underscores the fact that FLO centroids are not necessarily good guesses for FOD positions in a FLOSIC calculation.
The effect of uncertainty on building blocks in molecules
Authors: Scemama Anthony , Savin Andreas
Published: May 2022

Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilities for chemically relevant arrangements of electrons in these regions. However, the probability to have a given arrangement, e.g., that corresponding to chemical formulas (bonds or atoms), is low although being often maximal. Like in valence bond theory, it is useful to consider alternative distributions of electrons. Exchanges of electrons should be considered not only between atoms but also between other types of regions, such as those attributed to lone pairs. It is useful to have definitions flexible enough to allow users to find the most relevant representations. We tentatively suggest a tool (the effective number of parties) to help one make the choice.
Structure of turbulence in planar rough Couette flows
Authors: Javanappa Shashi Kumar , Narasimhamurthy Vagesh D.
Published: May 2022

On roughening one of the walls in a planar Couette flow, it was reported that turbulence augments near the opposite wall [Javanappa and Narasimhamurthy, “Turbulent plane Couette flow with a roughened wall,” Phys. Rev. Fluids 6, 104609 (2021)]. The current direct numerical simulation work further explores this interesting phenomenon by investigating the flow dynamics and anisotropic nature of turbulence. For roughening, transverse square ribs are placed only on the bottom wall with streamwise pitch separations s=5r and 10r, where r=0.2h is the rib height and h is the channel half height. The time series of spanwise vorticity fluctuation in the case of s=10r shows the presence of coherent Kelvin–Helmholtz-like structures behind the ribs. Phase analysis using Hilbert transform reveals that the flow within the cavity for the s=5r case is in-phase, while a phase shift is observed for the s=10r case. The visualization of enstrophy production rate (ωiSijωj) reveals that regions of intense positive ones are observed to be topologically “sheet-like,” while the regions of negative ones are found to be “spotty.” Anisotropy tensors and anisotropic invariant maps are used to explore turbulence anisotropy at both large and small scales of motion. It is observed that anisotropy is reduced in both the cases near the vicinity of roughness.
Airborne lifetime of respiratory droplets
Authors: Offner Avshalom , Vanneste Jacques
Published: May 2022

We formulate a model for the dynamics of respiratory droplets and use it to study their airborne lifetime in turbulent air representative of indoor settings. This lifetime is a common metric to assess the risk of respiratory transmission of infectious diseases, with a longer lifetime correlating with higher risk. We consider a simple momentum balance to calculate the droplets' spread, accounting for their size evolution as they undergo vaporization via mass and energy balances. The model shows how an increase in the relative humidity leads to higher droplet settling velocity, which shortens the lifetime of droplets and can, therefore, reduce the risk of transmission. Emulating indoor air turbulence using a stochastic process, we numerically calculate probability distributions for the lifetime of droplets, showing how an increase in the air turbulent velocity significantly enhances the range of lifetimes. The distributions reveal non-negligible probabilities for very long lifetimes, which potentially increase the risk of transmission.
Fock similarity transformation of the electronic Hamiltonian
Authors: Lazzeretti Paolo
Published: May 2022

The covariance of the one-electron Schrödinger equation in a gauge transformation of electromagnetic potentials is customarily discussed, introducing the relationships that describe their changes, induced by a generating function of position coordinates and time, together with a phase transformation of the wavefunction, according to a proposal by Fock, i.e.,2 relying on three distinct hypotheses. The present note shows that (i) a single similarity transformation employing the Fock phase factor is sufficient to prove the covariance of the wave equation and (ii) the Fock transformations of the nonperturbed Hamiltonian ĥ(0) and of the time-derivative operator determine the changes appearing in first and second-order Hamiltonians, ĥ(1) and ĥ(2), a single term being obtained by Fock-transforming ĥ(1).
Heat transfer and fluid flow analysis in a realistic 16-generation lung
Authors: Saha Suvash C. , Francis Isabella , Huang Xinlei , Paul Akshoy Ranjan
Published: May 2022

Heat transfer between inhaled hot/cool air and the lung surface within the human respiratory system is an intriguing topic that has not received enough attention. The lung can be considered an in vivo heat exchanger, balancing the inhaled air temperature by lowering the hot air temperature and increasing the cool air temperature. The current work studies the unsteady and incompressible airflow motion and heat transfer during inhalation between the surface of the lungs (37 °C) and the inhaled cool air (25 °C) in one case and inhaled hot air (43 °C) in another. Computerized tomography scan (CT-scan) images of the lung of a 39-year-old male patient were processed to generate the airway geometry consisting of 16 generations. The geometry was further modified in UG NX 12.0, and the mesh generation was carried out using Ansys Meshing. The shear stress transport (SST) k−ω turbulent model was employed in Ansys Fluent 20.2 to model the air/lung convective volume heat transfer utilizing a realistic breathing velocity profile. Temperature streamlines, lung volume temperatures, surface heat flux, and surface temperatures on all 16 generations were produced for both cases during the breathing cycle of 4.75 s. Several conclusions were made by studying and comparing the two cases. First, heat transfer between inhaled hot or cool air and the lung surface mainly occurred in the first few generations. Second, airflow temperature patterns are dependent on the inlet breathing velocity profile. Third, the lung volume temperature change directly correlates with the temperature difference between air and the lung surface. Finally, the surface heat flux strongly depended on the heat transfer coefficient. The density, viscosity, thermal conductivity, and specific heat of hot/cool air affected the Reynolds number, Nusselt number, heat transfer coefficient, and surface heat flux.
Position-dependent memory kernel in generalized Langevin equations: Theory and numerical estimation
Authors: Vroylandt Hadrien , Monmarché Pierre
Published: May 2022

Generalized Langevin equations with non-linear forces and position-dependent linear friction memory kernels, such as commonly used to describe the effective dynamics of coarse-grained variables in molecular dynamics, are rigorously derived within the Mori–Zwanzig formalism. A fluctuation–dissipation theorem relating the properties of the noise to the memory kernel is shown. The derivation also yields Volterra-type equations for the kernel, which can be used for a numerical parametrization of the model from all-atom simulations.
Alignment statistics of pressure Hessian with strain rate tensor and reactive scalar gradient in turbulent premixed flames
Authors: Chakraborty Nilanjan , Ahmed Umair , Klein Markus , Im Hong G.
Published: May 2022

The relative alignment of the eigenvectors of pressure Hessian with reactive scalar gradient and strain rate eigenvectors in turbulent premixed flames have been analyzed for Karlovitz number values ranging from 0.75 to 126 using a detailed chemistry three-dimensional direct numerical simulations database of H2–air premixed flames. The reactive scalar gradient preferentially aligns with the most extensive strain rate eigendirection for large Damköhler number and small Karlovitz number values, whereas a preferential collinear alignment between the reactive scalar gradient with the most compressive strain rate eigendirection is observed in flames with small Damköhler number and large Karlovitz number. By contrast, the eigenvectors of pressure Hessian do not perfectly align with the reactive scalar gradient, and the net effect of the pressure Hessian on the evolution of the normal strain rate contribution to the scalar dissipation rate transport acts to reduce the scalar gradient in the zone of high dilatation rate. The eigenvectors of pressure Hessian and the strain rate are aligned in such a manner that the contribution of pressure Hessian to the evolution of principal strain rates tends to augment the most extensive principal strain rate for small and moderate values of Karlovitz numbers, whereas this contribution plays an important role for the evolution of the intermediate principal strain rate for large values of Karlovitz number. As the reactive scalar gradient does not align with the intermediate strain rate eigenvector, the influence of pressure Hessian contributions to the scalar–turbulence interaction remains weak for large values of Karlovitz number.
The extent of herbicide resistance in
Authors: Broster John , Boutsalis Peter , Gill Gurjeet S. , Preston Christopher
Published: May 2022

Context Annual ryegrass (Lolium rigidum) is a major weed of crop production in southern Australia that readily develops resistance to herbicides. Resistance increases both yield losses and control costs associated with this species. Aims This study aimed to gauge the extent and distribution of resistance to herbicides in L. rigidum across south-eastern Australian grain production systems by collecting seed from randomly selected fields. Methods A total of 1441 weed populations were collected through random surveys conducted over 5 years across 13 agricultural regions of four states with these samples then tested for resistance to eight herbicides from six modes of action. Key results Resistance to diclofop-methyl and sulfometuron-methyl was most common, being present in 64% and 63% of populations respectively. Glyphosate resistance was present in 4% of populations collected. Only 15% of populations collected were susceptible to all herbicides tested. Large differences in resistance occurred between the 13 regions surveyed with resistance to diclofop-methyl ranging from 15% to 86% of populations and sulfometuron-methyl from 12% to 96%. Resistance to post-emergent herbicides tended to be higher than pre-emergent herbicides. Multiple resistance was common with 60% of populations collected having resistance to two or more herbicide modes of action. Conclusions There were significant differences in the extent of multiple resistance in L. rigidum populations collected from individual regions suggesting that the rates of resistance evolution have differed between regions. Implications The high incidence of herbicide resistance in L. rigidum populations randomly collected from south-eastern Australian cropping fields highlights the need for the adoption of additional weed control practices to mitigate the impact of this species on grain production systems.
Monitoring threatened palm populations: a case study of three narrow endemic species of New Caledonia
Authors: Ducouret Emilie , Henry Charline , Gouzerh Alice , Desurmont Mathilde
Published: May 2022

Context New Caledonia is a hotspot of biodiversity, and among threatened species of the territory many are palms. Palms are sensitive to environmental changes and even more so when these species are narrow endemics. Monitoring populations is therefore an essential measure to conserve these emblems of tropical forest. Aims In this study, the population structure for three narrow endemic palms has been evaluated: Burretiokentia koghiensis, Cyphophoenix nucele and Chambeyronia houailouensis. Methods For each species, individuals were counted in several sampling plots. To understand the observed seedling deficit, we also assessed the impact of rat predation on fruit survival on C. nucele. Key results The three endangered species all have different structures. The structure of B. koghiensis shows that the population dynamics are currently undisturbed. The structure of C. nucele shows a very low number of seedlings, which does not affect the regeneration of the species. In contrast, the structure of C. houailouensis does not show a class deficit but neither does it fit the expected pattern. Conclusions All three species are subject to common threats such as introduced rats, yet their population structure is different. Implications The findings allow us to prioritise actions needed to restore regeneration of these species. These results underscore the importance of acquiring species-level data before implementing conservation actions.
Simulating COVID-19 classroom transmission on a university campus
Authors: Hekmati Arvin , Luhar Mitul , Krishnamachari Bhaskar , Matarić Maja
Published: May 2022

Significance

This paper simulates the spread of COVID-19 at universities via airborne transmission in classroom settings. The transmission risk model used for these simulations accounts for student-specific class schedules, classroom sizes and occupancy, and ventilation rates, as well as vaccination rate and efficacy. We show the simulations reproduce trends observed in weekly infection rates at a large US university. We also evaluate the impact of campus operational policies. Model predictions show moving 90% of classes online can reduce new infections by as much as

18
×

, and universal mask usage can reduce new infections by up to

3.6
×

. For full-time in-person instruction, high vaccination rates are predicted to curb transmission even for more contagious variants of severe acute respiratory syndrome coronavirus 2.
Provable Boolean interaction recovery from tree ensemble obtained via random forests
Authors: Behr Merle , Wang Yu , Li Xiao , Yu Bin
Published: May 2022

Random Forests (RFs) are at the cutting edge of supervised machine learning in terms of prediction performance, especially in genomics. Iterative RFs (iRFs) use a tree ensemble from iteratively modified RFs to obtain predictive and stable nonlinear or Boolean interactions of features. They have shown great promise for Boolean biological interaction discovery that is central to advancing functional genomics and precision medicine. However, theoretical studies into how tree-based methods discover Boolean feature interactions are missing. Inspired by the thresholding behavior in many biological processes, we first introduce a discontinuous nonlinear regression model, called the “Locally Spiky Sparse” (LSS) model. Specifically, the LSS model assumes that the regression function is a linear combination of piecewise constant Boolean interaction terms. Given an RF tree ensemble, we define a quantity called “Depth-Weighted Prevalence” (DWP) for a set of signed featuresS±. Intuitively speaking, DWP(S±) measures how frequently features inS±appear together in an RF tree ensemble. We prove that, with high probability, DWP(S±) attains a universal upper bound that does not involve any model coefficients, if and only ifS±corresponds to a union of Boolean interactions under the LSS model. Consequentially, we show that a theoretically tractable version of the iRF procedure, called LSSFind, yields consistent interaction discovery under the LSS model as the sample size goes to infinity. Finally, simulation results show that LSSFind recovers the interactions under the LSS model, even when some assumptions are violated.
A single local delivery of paclitaxel and nucleic acids via an immunoactive polymer eliminates tumors and induces antitumor immunity
Authors: Meng Fanfei , Wang Jianping , He Yanying , Cresswell Gregory M. , Lanman Nadia A. , Lyle L. Tiffany , Ratliff Timothy L. , Yeo Yoon
Published: May 2022

Significance

The rationale of local cancer immunotherapy is that the treated tumor cells can serve as a depot of tumor antigens and activate/mobilize the patient’s immune system to address systemic diseases. However, the challenge is to coordinate several events involved in the activation of antitumor immune responses, colocalize and retain multiple therapies in tumors, and support the functions of immune cells. Our carrier polyethyleneimine-lithocholic acid conjugate (2E′) addresses these challenges based on the amphiphilic structure and inherent immunostimulatory activity. 2E′ codelivers hydrophobic drugs and nucleic acids and leverages their effects to eliminate primary tumors and protect the hosts from distant and recurrent diseases. The versatility of 2E′ will enable the use of therapeutic combinations to improve clinical outcomes of cancer immunotherapy.
Stance and engagement in selected Nigerian Supreme Court judgments
Authors: Daniel Florence Oluwaseyi , Unuabonah Foluke Olayinka
Published: May 2022

The study investigates stance and engagement strategies of Nigerian Supreme Court judges in constructing arguments in their opinions. Fifty purposively selected judicial opinions were quantitatively and qualitatively analysed using Hyland’s stance and engagement model. The findings reveal that Nigerian Supreme Court judges used more stance than engagement features. Among the stance features found, the judges used more self-mention devices to establish authorial presence and distinguish their views from others. Prevalent among engagement markers, on the other hand, are directives, informed by the normative nature of the text and the judges’ keenness to owning such prescribed norms.
The standard of living among the poor across Europe. Does employment make a difference?
Authors: Wolf Fridolin , Lohmann Henning , Böhnke Petra
Published: May 2022

Employment does not always guarantee sufficient income and a decent standard of living anymore. In this paper, we analyze the relationship between income poverty and material deprivation for employed and unemployed individuals across Europe. To do so, we focus on relevant mechanisms at the individual and institutional levels. We examine how economic, structural and institutional factors shape the relationship between employment, poverty and deprivation. We explore our subject using EU-SILC data from 2015 and cross-national macro-level data from the OECD, Eurostat and UNECE. According to our findings, employment is associated with a higher standard of living even among the poor and when controlling for savings and income level, which may point to the non-monetary benefits of employment. At the macro level, we show that the impact of employment on the living standard of the poor varies according to economic conditions and institutional settings. Our results suggest that policies that promote integration into the labour market without taking into account the quality of jobs and working conditions devalue gainful employment in terms of maintaining a decent standard of living.