bluuebunny/crossref_metadata_2025 huggingface dataset:
Conversion of coal into N-doped porous carbon for high-performance SO2 adsorption
Authors: Wang Qi , Han Liang , Wang Yutong , He Zhong , Meng Qingtong , Wang Shiqing , Xiao Ping , Jia Xilai
Published: July 2022

The abundant pores of NCPCs provides adsorption sites for SO2. Nitrogen doping enhances the affinity energy of carbon to SO2 but reduces the amount of pores. A moderate N-doped coal-based porous carbon achieves SO2 capacity as high as 115 mg g−1.
Bimetallic nickel/manganese phosphate–carbon nanofiber electrocatalyst for the oxidation of formaldehyde in alkaline medium
Authors: Elghamry Ibrahim , Al-Jendan Samya A. , Saleh M. M. , Abdelsalam Mamdouh E.
Published: July 2022

The catalytic performance of bimetallic Ni/Mn phosphate–carbon nanofiber composite catalyst is better than mono metallic catalysts toward electrooxidation of formaldehyde.
Iron salt-promoted oxidation of steroidal phenols by m-chloroperbenzoic acid: a route to possible antitumor agents
Authors: Kop Tatjana J. , Terzić-Jovanović Nataša , Žižak Željko , Šolaja Bogdan A. , Milić Dragana R.
Published: July 2022

Iron salt-promoted reaction of estrone and its derivatives with meta-chloroperoxybenzoic acid was developed and epoxyquinols were further transformed. Most compounds showed in vitro antiproliferative activity.
Short peptide-based cross-β amyloids exploit dual residues for phosphoesterase like activity
Authors: Mahato Chiranjit , Menon Sneha , Singh Abhishek , Afrose Syed Pavel , Mondal Jagannath , Das Dibyendu
Published: July 2022

Amyloid based short peptide assemblies use antiparallel registry to expose multiple catalytic residues to bind and cleave kinetically stable phosphoester bonds of nucleic acid congeners, foreshadowing interactions of protein folds with nucleic acids.
Enhancing the energy storage performances of metal–organic frameworks by controlling microstructure
Authors: Gittins Jamie W. , Balhatchet Chloe J. , Fairclough Simon M. , Forse Alexander C.
Published: July 2022

The impact of sample microstructure and particle morphology on the energy storage performance of a layered MOF is revealed, with the results providing a target microstructure for MOFs in future energy storage applications.
Dependence of adhesive friction on surface roughness and elastic modulus
Authors: Maksuta Daniel , Dalvi Siddhesh , Gujrati Abhijeet , Pastewka Lars , Jacobs Tevis D. B. , Dhinojwala Ali
Published: July 2022

Friction is one of the leading causes of energy loss in moving parts, and understanding how roughness affects friction is of utmost importance.
Hierarchical assembly of pH-responsive surfactant–cyclodextrin complexes
Authors: dos Santos Silva Araújo Larissa , Watson Leah , Traore Daouda A. K. , Lazzara Giuseppe , Chiappisi Leonardo
Published: July 2022

In this work, the inclusion complexes of alkyl ethoxy carboxylates with α-cyclodextrin (αCD) and β-cyclodextrin (βCD) were investigated.
Two-dimensional carbide/nitride (MXene) materials in thermal catalysis
Authors: Yang Yuyao , Xu Yongqing , Li Qinghai , Zhang Yanguo , Zhou Hui
Published: July 2022

In this article, we systematically summarize MXenes as both catalysts and supports in thermal catalysis, emphasizing the termination groups, active sites, and the metal–MXene interactions.
Nanoparticles for oral delivery: targeted therapy for inflammatory bowel disease
Authors: Li De-feng , Yang Mei-feng , Xu Hao-ming , Zhu Min-zheng , Zhang Yuan , Tian Cheng-mei , Nie Yu-qiang , Wang Jian-yao , Liang Yu-jie , Yao Jun , Wang Li-sheng
Published: July 2022

As a group of chronic and idiopathic gastrointestinal (GI) disorders, inflammatory bowel disease (IBD) is characterized by recurrent intestinal mucosal inflammation.
Charge transfer mediated triplet excited state formation in donor–acceptor–donor BODIPY: Application for recording of holographic structures in photopolymerizable glass
Authors: Mikulchyk Tatsiana , Karuthedath Safakath , De Castro Catherine S. P. , Buglak Andrey A. , Sheehan Aimee , Wieder Aaron , Laquai Frédéric , Naydenova Izabela , Filatov Mikhail A.
Published: July 2022

Novel BODIPY forming triplet excited states via the SOCT-ISC process was used for polymerization of methacrylate monomers inside a hybrid sol–gel material. Holographic recording of diffractive structures with high efficiency was demonstrated.
Achieving redox-responsive organic afterglow materials via a dopant–matrix design strategy
Authors: Chen Xuefeng , Wang Guangming , Chen Xiuzheng , Deng Xinjian , Zhang Kaka
Published: July 2022

This study presents the fabrication of redox-responsive organic afterglow materials via a dopant–matrix design strategy.
All‐DC offshore wind farms: When are they more cost‐effective than AC designs?
Authors: Timmers Victor , Egea‐Àlvarez Agustí , Gkountaras Aris , Li Rui , Xu Lie
Published: July 2022

The use of MVDC collector systems has been proposed as a way to reduce the levelised cost of energy (LCOE) of offshore wind farms. This study provides a quantitative assessment of the conditions required for such all‐DC wind farms to be cost‐effective. A comprehensive LCOE analysis of two AC and two all‐DC wind farm designs is performed, with sensitivity studies on wind farm size, distance from shore, collector voltage, and component costs. The results show that for MVDC‐based wind farms to be more cost‐effective than equivalent HVDC wind farms, the DC/DC converter cost must be less than 90% of the cost of an equivalent MMC, with a cost reduction of 25% for the DC platform. Alternatively, if cost reductions of 30% can be achieved for the DC platform, then the DC/DC converter can be the same cost as an equivalent MMC. For all‐MVDC wind farms without HVDC conversion stage to have the lowest LCOE, the collector voltage must be increased, preferably to ±100 kV or above. The all‐MVDC configuration can also become cost‐effective if a reduction of more than 50% in the cable installation cost can be achieved, for example, through the simultaneous burial of multiple cables.
Effective optical path length measurement of integrating cavity using time-resolved spectroscopy and tunable diode laser absorption spectroscopy
Authors: Zhou Xue , Li Haiwei , Hu Peng
Published: July 2022

Integrating cavities are commonly used in trace gas detection and weak absorption measurement. The effective path length (L) is an important index for evaluating the ability to increase the optical path length of an integrating cavity. Studies have demonstrated that the effective path length (L) is related to the inner surface reflectivity, cavity shape and dimension, and port fraction. However, the measured effective path length (L) of an integrating cavity generally varies with the spectroscopic technique used in practical applications. In this study, the effective path lengths (L) of a cubic integrating cavity with different port fractions were measured using time-resolved spectroscopy and tunable diode laser absorption spectroscopy (TDLAS). The value of L gradually decreased with an increase in the port fraction. Further, the measured L results showed a deviation between the two measurement techniques. The reason for the different effective optical paths obtained by the two spectroscopic techniques was investigated. An analysis showed that the difference in the effective optical paths was due to the reflectivity difference at the different laser wavelengths used for the two spectral methods. Correcting the reflectivity eliminates the difference in the effective optical paths.
Psoriasis – Differentialdiagnosen und Therapie
Authors: Schneider Simon , Li Linda , Zink Alexander
Published: July 2022

Die Psoriasis vulgaris, syn. Schuppenflechte, stellt eine der häufigsten ambulanten als auch stationären Behandlungsdiagnosen der Dermatologie dar. Die klassischerweise durch erythematosquamöse Plaques gekennzeichnete Hauterkrankung ist mit einem chronisch schubweisen Verlauf, sowie verschiedenen Komorbiditäten assoziiert. Die Patienten leiden im Falle einer Plaque-Psoriasis an typischen rötlichen, scharf begrenzten Plaques mit einer festhaftenden, groblamellären und weißlich-silbrigen Schuppung, wobei dies je nach Subtyp variieren kann. Typische Komorbiditäten aufgrund einer systemischen Inflammation betreffen unter anderem das kardiovaskuläre System, als auch den Bewegungsapparat. Neuartige, systemische Therapien ermöglichen es mittlerweile auch schwer Betroffenen eine Therapie-Option anzubieten und die Lebensqualität um ein hohes Maß zu steigern.
Positionspapier Herzinsuffizienz und Diabetes
Authors: Schütt Katharina , Aberle Jens , Bauersachs Johann , Birkenfeld Andreas , Frantz Stefan , Ganz Manfred , Jacob Stephan , Kellerer Monika , Leschke Matthias , Liebetrau Christoph , Marx Nikolaus , Müller-Wieland Dirk , Raake Philip , Schulze Paul Christian , Tschöpe Diethelm , von Haehling Stephan , Zelniker Thomas A. , Forst Thomas
Published: July 2022

Diabetes mellitus (DM) stellt eine wichtige Komorbidität bei Patienten mit Herzinsuffizienz dar, die maßgeblich die Prognose der Patienten determiniert. Von entscheidender Bedeutung zur Verbesserung der Prognose dieser Hochrisiko-Patienten ist daher eine frühzeitige Diagnostik und differenzierte medikamentöse Therapie mit Ausschöpfung aller möglichen Therapieoptionen und Absetzen potenziell schädlicher Substanzen. Das gemeinsame Positionspapier der Deutschen Gesellschaft für Kardiologie (DGK) und der Deutschen Diabetes Gesellschaft (DDG) fasst die vorhandene wissenschaftliche Evidenz zusammen und gibt Empfehlungen, was bei der Diagnose und Therapie der Herzinsuffizienz und des DM zu beachten ist, um die Prognose zu verbessern.
Achieving Correct Axis and Good Depth in Gender Affirming Vaginoplasties by Penile-Perineoscrotal Flap Vaginoplasty
Authors: Gupta Richie , Gupta Rajat
Published: July 2022

Objectives Vaginoplasty as a part of feminizing genitoplasty (FG) in transwomen helps alleviate gender dysphoria and improves mental health, sexual and psychosocial functioning, and quality of life in these individuals. Penile inversion technique (PSFV) remains the gold standard procedure for FG with least morbidity but has inherent limitations often resulting in inadequate depth and incorrect (posteroinferior) vaginal axis, precluding sexual intercourse.

Material and Methods Over the past 27 years, the senior author has refined his technique considerably incorporating several modifications penile perineo-scrotal flap vaginoplasty (PPSFV) to overcome the limitations in PSFV. Most of these modifications were in place by March 2015. Out of 630 primary FGs, retrospective review of all PPSFV with minimum 6 months follow-up operated during the period March 2015 to July 2020 was done for intra and postoperative complications.

Results There were 183 patients who underwent PPSFV during the study period. Average follow-up was 31 (6–62) months. There were no cases of injury to bladder, rectum, urethral stenosis, or neovaginal prolapse. Average operative time was 4 hours and eight (4.37%) patients required blood transfusion. The vaginal depth was 13 to 14 cm or more in 159 (86.88%), 10 to 12 cm in 17 (9.29%), and 7.5 to 9 cm in seven (3.82%) patients. Ten (5.46%) patients complained of intravaginal hair growth. Touch up procedures in the form of anterior commissure and labia plasty were required in 13 (7.10%) patients. All (100%) patients had good clitoral sensitivity and preserved posterosuperior vaginal axis. One-hundred thirty nine (75.96%) patients were able to have satisfactory penetrative sexual intercourse, while 39 (21.31%) had not attempted intercourse and five (2.73%) complained of poor sexual experience on account of inadequate vaginal dimensions.

Conclusion PPSFV addresses the limitations in PSFV and results in good vaginal depth and posterosuperior axis, which facilitates penetrative sexual intercourse, at the same time, avoiding potential complications of procedures such as intestinal vaginoplasties.
Perioperative Assessment of Difficult Airway Using Ultrasound—A Prospective Study
Authors: Ankad Vishwanath , Chandrashekar Manjunatha , Hiremath Sahana , Hasaraddi Geetha S. , Babu Ramesh
Published: July 2022

Background

The study was conducted with the aim of determining the usefulness of ultrasonography in assessment of difficult airway preoperatively to compare and correlate airway assessment done clinically and airway viewed ultra sonographically with Cormack–Lehane classification of the direct laryngoscopy.

Methodology

This prospective, observational trial consists of total 150 patients undergoing elective surgeries under general anesthesia. The measurements recorded were interincisor gap, modified Mallampati’s classification, and thyromental distance and the airway assessment of ultrasound done. Based on the Cormack–Lehane classification of laryngoscopic view, patients were classified into different groups: group A—easy intubation and group B—difficult intubation, at the end of the study.

Results

In both the groups, demographic data were similar except weight, which was significant in group B. Ultrasound measurements of airway done at four levels—hyoid bone, suprasternal-notch, thyroid isthmus, and thyroid—were increased in group B compared with group A, with p-values 0.0002, 0.0001, 0.001, and 0.0001, respectively, showing significant results.

Conclusion

On the basis of our study, we conclude that by measuring the thickness of soft tissues in the anterior part of neck with ultrasound difficult airway can be predicted, thus ultrasound can be used for assessing difficult airway preoperatively.
Comparison of the Time Required by Six Different Retreatment Techniques for Retrieval of Gutta-Percha: An In Vitro Study
Authors: Indi Shreeshail , Desai Shrikar R. , Hambire Ashwini , Mustafa Mohammed , Almokhatieb Ahmed A. , Abuelqomsan Mohammed Ali Salem , Abdulwahed Abdulaziz , Alamri Hadi Mohammed
Published: July 2022

Objective A retreatment is a conservative approach than periapical surgery in case of failed root canal treatment. Retreatment techniques that are efficient and faster should be the main concern to treat endodontic failure. This study aimed to compare the time required by various hand and rotary retreatment systems for the retrieval of gutta-percha (GP) from root canals.

Materials and Methods A total of 120 extracted single-rooted premolar teeth with straight canals were chosen. Biomechanical preparation was completed using the Step-Back approach keeping the master apical file size 35. Then, teeth were down-packed and back-filled with System B device, along with AH Plus sealer. The teeth were categorized into six groups (n = 20) at random as per techniques applied for retrieval of GP: group I hand instrumentation (Hedstrom files and Gates-Glidden drills); group II ProTaper Universal Retreatment (PTUR) system; group III Mtwo Retreatment (Mtwo R) system; group IV D-RaCe; group V R-Endo; and group VI Mani Gutta Percha Remover (NRT-GPR). A chronometer was used to measure the time required for retrieval of GP. Data were examined by comparative evaluation of one-way analysis of variance and chi-square test.

Results Among all the retreatment techniques used, D-RaCe was faster in GP retrieval than other groups. NRT-GPR system also took less time than other groups except for the D-RaCe system. The Mtwo R system was the slowest among all groups.

Conclusion D-RaCe retreatment instruments required extensively less time for retrieval of GP than other groups (p < 0.001).
Efficacy of Autologous Intra-articular Platelet Rich Plasma Injection as a Biological Adjuvant in Early Primary Osteoarthrosis Knee—A Prospective Study
Authors: Sakharkar Nilesh Shravan , Tathe Pankaj Vijay , Mitra Sajal R. , Adewar Aniket N.
Published: July 2022

Introduction

Classical characteristics of osteoarthrosis are reduction or loss of articular cartilage, new bone formation, accompanied by synovial proliferation resulting in pain, loss of joint function, and disability. Platelet rich plasma (PRP) has been used to provide stimulus for local regeneration and healing. The present study was conducted with the aim of evaluating the clinical outcome and efficacy of injecting PRP intra-articularly in early primary osterarthrosis knee.

Objective

Prospective study was conducted with the aim of evaluating the clinical outcome of efficacy of injection of PRP in early primary osteoarthrosis knee with respect to pain, stiffness, function and quality of life, in short-term follow-up. Attempt was made to standardize protocol and formulate PRP.

Materials and Methods

Patients were divided into two groups: one treated with two autologous PRP injections at 2 weeks interval and second received symptomatic treatment with physiotherapy. Patients were prospectively evaluated at baseline and then at 1 month, 3 months, and 6 months of follow-up using the visual analog scale (VAS) score, Western Ontario and McMaster Universities osteoarthritis index (WOMAC) score, and range of movements.

Results

There was reduction in VAS score in group 1 patients compared with group 2 patients with the p-value <0.0001 which was highly significant. There was a significant improvement in WOMAC score at 1 month, 3 months, and 6 months in group 1 compared with group 2 patients.

Conclusion

Autologous PRP in osteoarthrosis of knee has emerged as a simple technique, sensitive procedure, and cost-effective treatment option. Administration of intra-articular PRP injections reduced the VAS score significantly and also a significant improvement in the WOMAC score was observed in patients who were treated with PRP injection. The two doses of injection of PRP were found to give adequate relief in short term of 6 months and further long-term studies are required.
A Population-Level Summary of Health Care Utilization for the Management of Patellar Tendinopathy in the Military Health System
Authors: Young Jodi L. , Schroeder Jeremy D. , Westrick Richard B. , Nowak Matthew , Rhon Daniel I.
Published: July 2022

Patellar tendinopathy (PT) is a common nontraumatic orthopaedic disorder of the knee suffered by many service members. Understanding the make-up of usual care for PT at the system level can better frame current clinical gaps and areas that need improvement. Exercise therapy is recommended as a core treatment for PT, but it is unclear how often it is used as a part of usual care for PT within the Military Health System (MHS). The purpose of the study was to identify interventions used in the management of PT and the timing of these interventions. A secondary purpose was to determine if exercise therapy use was associated with reduced recurrence of knee pain. In total, 4,719 individuals aged 17 to 50 years in the MHS diagnosed with PT between 2010 and 2011 were included. Pharmacological and nonpharmacological interventions, visits to specialty providers, and imaging services were captured. Descriptive statistics were used to report the findings. Interventions were further categorized as being part of initial care (within the first 7 days), the initial episode of care (within the first 60 days), or the 2-year time period after diagnosis. Linear regression assessed the relationship between the number of exercise therapy visits in the initial episode of care and recurrences of knee pain. In total, 50.6% of this cohort had no more than one medical visit total for PT. Exercise therapy (18.2%) and nonsteroidal anti-inflammatory drugs (4.3%) were the two most used interventions in the initial episode of care. Radiographs were ordered for 23.1% of the cohort in the initial episode of care. The number of exercise therapy visits a patient received during the initial episode of care was not associated with recurrences of knee pain. Half of the individuals received no further care beyond an initial visit for the diagnosis of PT. Exercise therapy was the most common intervention used during the initial episode of care, but exercise therapy did not influence the recurrence of knee pain.
Omicron Threat or Boon to Global Health Systemic Review
Authors: Jain Bhupendra Kumar , Maheshwarchandrakantham U.
Published: July 2022

With a rising number of coronavirus Omicron cases reported across the whole world, starting a third wave of the pandemic in India, the chances are high that it will soon replace Delta as dominant global variant. The trend was already visible in the U.S. where Omicron has taken over Delta as the dominant strain. Omicron is nearly four to five times more infectious than Delta. That is because of mutations in the spike protein which make it easier for the cells to be attacked. Omicron is spreading with faster pace with very little consequences, except for the elderly population and those with comorbidities. Omicron will take a big toll on the vulnerable population with comorbid diseases. Meanwhile, it is a burden as it is causing devastating infections across the world, the World Health Organization has warned that Omicron should not be dismissed as “mild” variant. Increased transmission may lead to more hospitalizations which can lead to increase strain on frontline workers and health care systems and can result in more deaths. While people who recover from coronavirus disease 2019 may develop some natural immunity to the virus, how well the individual is protected from future genetic mutation of coronavirus is still a big question. The definitive evidence for increased remission and immune evasion and vaccine effectiveness is still awaited. This article will highlight few aspect of Omicron including increased transmission, immune evasion, hospitalization, mortality, vaccine effectiveness, and therapeutic drugs effective against the disease.
Exact time-evolution of a generalized two-dimensional quantum parametric oscillator in the presence of time-variable magnetic and electric fields
Authors: A. Büyükaşık Şirin , Çayiç Zehra
Published: July 2022

The time-dependent Schrödinger equation describing a generalized two-dimensional quantum parametric oscillator in the presence of time-variable external fields is solved using the evolution operator method. For this, the evolution operator is found as a product of exponential operators through the Wei–Norman Lie algebraic approach. Then, the propagator and time-evolution of eigenstates and coherent states are derived explicitly in terms of solutions to the corresponding system of coupled classical equations of motion. In addition, using the evolution operator formalism, we construct linear and quadratic quantum dynamical invariants that provide connection of the present results with those obtained via the Malkin–Man’ko–Trifonov and the Lewis–Riesenfeld approaches. Finally, as an exactly solvable model, we introduce a Cauchy–Euler type quantum oscillator with increasing mass and decreasing frequency in time-dependent magnetic and electric fields. Based on the explicit results for the uncertainties and expectations, squeezing properties of the wave packets and their trajectories in the two-dimensional configuration space are discussed according to the influence of the time-variable parameters and external fields.
Chaos of the 2D linear hyperbolic equation with general van der Pol type boundary condition
Authors: Zhu Pengxian , Yang Qigui
Published: July 2022

This paper is concerned with the complex dynamics of the initial-boundary value problem of a 2D linear hyperbolic partial differential equation (PDE), where the parameter α that appeared in the general van der Pol type boundary condition is given by α∈R. The whole real line is divided into three intervals of the parameter to discuss the dynamics. The existence of chaos is first established in the sense of the exponential growth of total variation when the parameter locates in the central interval, which allows it to be positive, negative, or zero. By analyzing the chaotic dynamics of the piecewise continuous map induced by the hyperbolic PDE, such a PDE is further rigorously proved to be chaos in the interval of the positive parameter that is to the right of the central interval. Finally, the asymptotic behaviors of the hyperbolic PDE are systematically presented in the rest of the whole real line; more precisely, the hyperbolic PDE is either globally stable or unbounded.
Urban street canyon flows under combined wind forcing and thermal buoyancy
Authors: Mouzourides Petros , Marakkos Costas , Neophytou Marina K.-A.
Published: July 2022

In this work, we investigate buoyancy-driven flows within urban street canyon cavities of three aspect ratios under simultaneous inertial wind forcing. The main aim of this work is to enhance the understanding of induced urban airflow patterns under non-isothermal conditions through experimental investigation, which to date are relatively scarce. The experimental results can be used for corresponding computational fluid dynamics simulations. Scaled-down models of typical street-canyon cavity geometries were deployed inside a water channel, where different ambient atmospheric conditions were simulated using dimensional analysis and similarity criteria. Three model street-canyon cavities were examined with height-to-width (aspect) ratios of 2/3, 1, and 2. The thermal buoyancy forcing was applied by means of differential heating between the two canyon side antagonistic walls for a given background flow velocity well-above the canyon height. The non-dimensional parameter B was used to quantify the influences of buoyancy and inertial forcing on the urban-canyon flow, as well as factoring in the geometrical aspect of the street canyon. The particle image velocimetry technique was used to acquire velocity vector fields across the middle vertical planar cross section of the urban street canyon. The results showed that the canyon aspect ratio affects the resulting flow field; however, a main vortical structure is present in all the visualized flow patterns with flow direction always being consistent with that of an uprising flow along the canyon heated wall.
Classical molecular dynamic simulations and modeling of inverse bremsstrahlung heating in low Z weakly coupled plasmas
Authors: Devriendt R. , Poujade O.
Published: July 2022

Classical molecular-dynamics simulations (CMDS) have been conducted to investigate one of the main mechanisms responsible for absorption of radiation by matter, namely, stimulated inverse bremsstrahlung. CMDS of two components plasmas (electrons and ions) for a large range of electron densities and electron temperatures, for ionization Z =  1, were carried out with 2 × 106 particles using the code LAMMPS. A parameterized model (with six adjustable constants), which encompasses most theoretical models proposed in the past to quantify heating rate by stimulated inverse bremsstrahlung, serves as a reference for comparison to our simulations. CMDS results are precise enough to rule out elements of these past models such as coulomb logarithms depending solely upon laser pulsation ω and not upon intensity. The six constants of the parameterized model have been adjusted, and the resulting model matches all our CMDS results and those of previous CMDS in the literature.
Mechanical dissipation by substrate–mode coupling in SiN resonators
Authors: de Jong Matthijs H. J. , ten Wolde Malte A. , Cupertino Andrea , Gröblacher Simon , Steeneken Peter G. , Norte Richard A.
Published: July 2022

State-of-the-art nanomechanical resonators are heralded as a central component for next-generation clocks, filters, resonant sensors, and quantum technologies. To practically build these technologies will require monolithic integration of microchips, resonators, and readout systems. While it is widely seen that mounting microchip substrates into a system can greatly impact the performance of high-Q resonators, a systematic study has remained elusive, owing to the variety of physical processes and factors that influence the dissipation. Here, we analytically analyze a mechanism by which substrates couple to resonators manufactured on them and experimentally demonstrate that this coupling can increase the mechanical dissipation of nanomechanical resonators when resonance frequencies of resonator and substrate coincide. More generally, we then show that a similar coupling mechanism can exist between two adjacent resonators. Since the substrate–mode coupling mechanism strongly depends on both the resonator position on the substrate and the mounting of the substrate, this work provides key design guidelines for high-precision nanomechanical technologies.
Vibrational response functions for multidimensional electronic spectroscopy in the adiabatic regime: A coherent-state approach
Authors: Quintela Rodriguez Frank Ernesto , Troiani Filippo
Published: July 2022

Multi-dimensional spectroscopy represents a particularly insightful tool for investigating the interplay of nuclear and electronic dynamics, which plays an important role in a number of photophysical processes and photochemical reactions. Here, we present a coherent state representation of the vibronic dynamics and of the resulting response functions for the widely used linearly displaced harmonic oscillator model. Analytical expressions are initially derived for the case of third-order response functions in an N-level system, with ground state initialization of the oscillator (zero-temperature limit). The results are then generalized to the case of Mth order response functions, with arbitrary M. The formal derivation is translated into a simple recipe, whereby the explicit analytical expressions of the response functions can be derived directly from the Feynman diagrams. We further generalize to the whole set of initial coherent states, which form an overcomplete basis. This allows one, in principle, to derive the dependence of the response functions on arbitrary initial states of the vibrational modes and is here applied to the case of thermal states. Finally, a non-Hermitian Hamiltonian approach is used to include in the above expressions the effect of vibrational relaxation.
Antiferromagnetic resonance in α-Fe2O3 up to its Néel temperature
Authors: Białek M. , Zhang J. , Yu H. , Ansermet J.-Ph.
Published: July 2022

Hematite (α-Fe2O3) is an antiferromagnetic material with a very low spin damping and high Néel temperature. The temperature dependence of the antiferromagnetic resonance in a bulk single crystal of hematite was characterized from room temperature up to the Néel temperature in the frequency range of 0.19–0.5 THz. From these data, the Néel temperature was estimated as 966 K.
Response to “Comment on ‘Consistent hydrodynamics of ferrofluids’” [Phys. Fluids 34, 013319 (2022)]
Authors: Fang Angbo
Published: July 2022

Shliomis [“Comment on ‘Consistent hydrodynamcs of ferrofluids’ [Phys. Fluids 34, 013319 (2022)],” Phys. Fluids 34, 079101 (2022)] employed an inappropriate definition for the total angular momentum of ferrofluids to formulate the conservation law of angular momentum. We show that the widely accepted definition of angular momentum for dispersion of spinning particles leads to a different expression for the total angular momentum. Furthermore, Brenner's [Annu. Rev. Fluid Mech. 2, 137 (1970)] relation (linking volume-averaged solvent vorticity with suspension vorticity and spin field) is not in conflict with the conservation of angular momentum. Shliomis also failed to distinguish between apparent and reactive rotations of magnetization.
Self-trapped excitons in diamond: A Δ-SCF approach
Authors: Mackrodt William C. , Platonenko Alexander , Dovesi Roberto
Published: July 2022

This paper reports the first variationally based predictions of the lowest excited state in diamond (Γ25′ → Γ15) in the unrelaxed (optical) and structurally relaxed (thermal) configurations, from direct Δ-self-consistent-field (SCF) calculations based on B3LYP, PBE0, HSE06, and GGA functionals. For the B3LYP functional, which has the best overall performance, the energy of the optical state, 7.27 eV, is within the observed range of (7.2–7.4) eV and is predicted to be insulating, with indirect bandgaps of (5.6–5.8) eV. Mulliken analyses of the excited state wavefunction indicate extensive redistributions of charge and spin resulting in a strongly excitonic state with a central charge of −0.8ǀeǀ surrounded by charges of +0.12ǀeǀ at the four nearest neighbor sites. The thermally relaxed state is predicted to be similarly excitonic, with comparable bandgaps and atomic charges. Calculations of the ground and excited state relaxations lead to a Stokes shift of 0.47 eV and predicted Γ-point luminescence energy of 6.89 eV. Assuming a similar shift at the band edge (X1), an estimate of 5.29 eV is predicted for the luminescence energy, which compares with the observed value of 5.27 eV. Excited state vibrational spectra show marked differences from the ground state, with the introduction of an infrared peak at 1150 cm−1 and a modest shift of 2 cm−1 in the TO(X) Raman mode at 1340 cm−1. Similar calculations of the lowest energy bi- and triexcitons predict these to be bound states in both optical and thermal configurations and plausible precursors to exciton condensation. Estimates of bi- and triexciton luminescence energies predict red shifts with respect to the single exciton line, which are compared to the recently reported values.
TO(Γ) mode resonances in the rare-earth nitrides
Authors: Holmes-Hewett W. F. , Buckley R. G. , Butler T. J. , Pot C. , Van Koughnet K. , Ruck B. J. , Trodahl H. J.
Published: July 2022

Far infrared measurements of the absorption into the IR-active TO(Γ) mode are reported for a selection of the rare-earth mononitrides. The frequencies harden as anticipated by ≈15% as the lattice constant shrinks by ≈6% from SmN to LuN, though they are typically ∼25% softer than the LSDA+U prediction published a decade ago. The data are in much closer agreement with our computation based on more recent software for two in the series: GdN and LuN. The resonances show surprisingly heavy damping, diminishing from the lighter to heavier rare earth elements.
Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model
Authors: Aoto Yuri Alexandre
Published: July 2022

Although coupled-cluster theory is well-known for its accuracy, the geometry associated with the manifold of wave functions reached by the coupled-cluster Ansatz has not been deeply explored. In this article, we look for an interpretation for the high accuracy of coupled-cluster theory based on how the manifold of coupled-cluster wave functions is embedded within the space of n-electron wave functions. We define the coupled-cluster and configuration interaction manifolds and measure the distances from the full-configuration interaction (FCI) wave function to these manifolds. We clearly observe that the FCI wave function is closer to the coupled-cluster manifold that is curved than to the configuration interaction manifold that is flat for the selected systems studied in this work. Furthermore, the decomposition of the distances among these manifolds and wave functions into excitation ranks gives insights into the failure of the coupled-cluster approach for multireference systems. The present results show a new interpretation for the quality of the coupled-cluster method, as contrasted to the truncated configuration interaction approach, besides the well-established argument based on size extensivity. Furthermore, we show how a geometric description of wave function methods can be used in electronic structure theory.
Design optimization for Richtmyer–Meshkov instability suppression at shock-compressed material interfaces
Authors: Sterbentz Dane M. , Jekel Charles F. , White Daniel A. , Aubry Sylvie , Lorenzana Hector E. , Belof Jonathan L.
Published: July 2022

The Richtmyer–Meshkov instability (RMI) is a phenomenon that occurs at the interface of two substances of different densities due to an impulsive acceleration, such as a shock wave passing through this interface. Under these conditions, the instability can be seen as interface perturbations begin to grow into narrow jets or spikes of one substance that propagate into the other. In some cases, this interface may involve an elastic–plastic material, which can play a significant role in the development and behavior of the RMI. The ability to effectively control RMI jetting and spike growth is one major limiting factor in technological challenges, such as inertial confinement fusion, that involve using high-pressure shock waves to implode a fuel target. The propagation of RMI growth can lead to increased asymmetry in this implosion process and significantly reduce the obtained energy yield. We use hydrodynamics simulations of impactor shock-compression experiments and methods based in design optimization to suppress RMI spike growth by altering the geometry and other properties of a shock-compressed elastic–plastic material target that shares an interface with atmospheric air. These hydrodynamics simulations use an arbitrary Lagrangian–Eulerian method with a high-order finite element approach. Our results demonstrate that RMI suppression can be achieved by intentionally creating a separate upstream interface instability to counteract the growth of long narrow RMI spikes at an interface with initial perturbations.
Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles
Authors: Wang Xiaoning , Wang Haidi , Luo Qiquan , Yang Jinlong
Published: July 2022

Determining the atomic structure of clusters has been a long-term challenge in theoretical calculations due to the high computational cost of density-functional theory (DFT). Deep learning potential (DP), as an alternative way, has been demonstrated to be able to conduct cluster simulations with close-to DFT accuracy but at a much lower computational cost. In this work, we update 34 structures of the 41 Cu clusters with atomic numbers ranging from 10 to 50 by combining global optimization and the DP model. The calculations show that the configuration of small Cun clusters (n = 10–15) tends to be oblate and it gradually transforms into a cage-like configuration as the size increases (n > 15). Based on the updated structures, their relative stability and electronic properties are extensively studied. In addition, we select three different clusters (Cu13, Cu38, and Cu49) to study their electrocatalytic ability of CO2 reduction. The simulation indicates that the main product is CO for these three clusters, while the selectivity of hydrocarbons is inhibited. This work is expected to clarify the ground-state structures and fundamental properties of Cun clusters, and to guide experiments for the design of Cu-based catalysts.
Structural and optical properties of cubic GaN on U-grooved Si (100)
Authors: Lee J. , Chiu Y. C. , Johar M. A. , Bayram C.
Published: July 2022

Cubic GaN epitaxy on large-area U-grooved silicon (100) dies is demonstrated by metalorganic chemical vapor deposition, and its structural and optical properties are reported. Scanning electron, atomic force, and transmission electron microscopy studies reveal that cubic GaN shows no discernible threading dislocations and a low stacking fault density of 3.27 ± 0.18 × 104 cm−1. Temperature-dependent photoluminescence studies reveal as-grown cubic GaN band edge emission internal quantum efficiency as 25.6% ± 0.9%. Selective etching of the low-temperature AlN buffer layer, SiO2 sidewalls, and hexagonal-phase GaN is demonstrated, which increases the cubic GaN band edge emission internal quantum efficiency to 31.6% ± 0.8%. This increase is attributed to the decrease in the radiative recombination lifetime via the removal of defective hexagonal-phase GaN. Overall, cubic GaN on U-grooved silicon with high structural and optical quality is reported, promising its suitability for next-generation devices.
Biological additives improved qualities,
Authors: Ahmed M. A. , Rafii M. Y. , Ain Izzati M. Z. Nur , Khalilah A. K. , Awad E. A. , Kaka U. , Chukwu S. C. , Liang J. B. , Sazili A. Q.
Published: July 2022

Context The amelioration of low-quality cheap feed for livestock production has become a huge challenge faced by the livestock producers coupled with the illicit disposal of the straw, which causes global environmental nuisance through burning and health impairment. Aims The purpose of this study is to examine the efficacy of biological additives on nutrient profiles, silage quality, in vitro rumen fermentation in different varieties of rice straw silage; ML4, ML10, ML21, ML24, MR219 and Putra-1 were ensiled with water (control), enzyme (E) and a combination of bacteria and enzyme (BE) in a complete randomised design (CRD) experiment. Methodology The rice straw varieties, obtained from the paddy research farm were chopped to ∼2–3 cm, treated according to the above treatments to attain 70% moisture content and compressed in a 1 L jar and ensiled for 30 days. Key results Crude protein (CP) in the treated rice straw silage was higher than in the control. The treatment with BE had a lower neutral detergent fibre (42.31%) and a lower acid detergent fibre (21.08%) concentration for Putra-1 than did other treatments (E and control) and varieties. For the silage extract, the lowest pH, NH3, butyric acid and propionic acid were obtained in the BE treatment in most of the rice straw varieties. In addition, straw treated with BE had the highest lactic acid content, in vitro gas production kinetics, digestibility, and rumen fermentation, compared with the E and control treatments. Conclusion This study showed that a BE treatment effectively improved the quality of rice straw silage, with the Putra-1 variety giving the most outstanding result. Implication Selection of the appropriate biological treatment and variety of rice straw is important to improve straw quality. However, the treated rice straw needs further evaluation for its in vivo efficacy.
Genome-scale modeling drives 70-fold improvement of intracellular heme production in
Saccharomyces cerevisiae
Authors: Ishchuk Olena P. , Domenzain Iván , Sánchez Benjamín J. , Muñiz-Paredes Facundo , Martínez José L. , Nielsen Jens , Petranovic Dina
Published: July 2022

Heme is an oxygen carrier and a cofactor of both industrial enzymes and food additives. The intracellular level of free heme is low, which limits the synthesis of heme proteins. Therefore, increasing heme synthesis allows an increased production of heme proteins. Using the genome-scale metabolic model (GEM) Yeast8 for the yeast
Saccharomyces cerevisiae
, we identified fluxes potentially important to heme synthesis. With this model,
in silico
simulations highlighted 84 gene targets for balancing biomass and increasing heme production. Of those identified, 76 genes were individually deleted or overexpressed in experiments. Empirically, 40 genes individually increased heme production (up to threefold). Heme was increased by modifying target genes, which not only included the genes involved in heme biosynthesis, but also those involved in glycolysis, pyruvate, Fe-S clusters, glycine, and succinyl-coenzyme A (CoA) metabolism. Next, we developed an algorithmic method for predicting an optimal combination of these genes by using the enzyme-constrained extension of the Yeast8 model, ecYeast8. The computationally identified combination for enhanced heme production was evaluated using the heme ligand-binding biosensor (Heme-LBB). The positive targets were combined using CRISPR-Cas9 in the yeast strain (IMX581-
HEM15-HEM14-HEM3-Δshm1-HEM2-Δhmx1-FET4-Δgcv2-HEM1-Δgcv1-HEM13
), which produces 70-fold-higher levels of intracellular heme.
Antibody-mediated blockade for galectin-3 binding protein in tumor secretome abrogates PDAC metastasis
Authors: Choi Yeon-Sook , Kim Myung Ji , Choi Eun A. , Kim Sinae , Lee Eun ji , Park Min Ji , Kim Mi-Ju , Kim Yeon Wook , Ahn Hee-Sung , Jung Jae Yun , Jang Gayoung , Kim Yongsub , Kim Hyori , Kim Kyunggon , Kim Jin Young , Hong Seung-Mo , Kim Song Cheol , Chang Suhwan
Published: July 2022

The major challenges in pancreatic ductal adenocarcinoma (PDAC) management are local or distant metastasis and limited targeted therapeutics to prevent it. To identify a druggable target in tumor secretome and to explore its therapeutic intervention, we performed a liquid chromatography–tandem mass spectrometry (LC-MS/MS)–based proteomic analysis of tumors obtained from a patient-derived xenograft model of PDAC. Galectin-3 binding protein (Gal-3BP) is identified as a highly secreted protein, and its overexpression is further validated in multiple PDAC tumors and primary cells. Knockdown and exogenous treatment of Gal-3BP showed that it is required for PDAC cell proliferation, migration, and invasion. Mechanistically, we revealed that Gal-3BP enhances galectin-3–mediated epidermal growth factor receptor signaling, leading to increased cMyc and epithelial-mesenchymal transition. To explore the clinical impact of these findings, two antibody clones were developed, and they profoundly abrogated the metastasis of PDAC cells in vivo. Altogether, our data demonstrate that Gal-3BP is an important therapeutic target in PDAC, and we propose its blockade by antibody as a therapeutic option for suppressing PDAC metastasis.
Uncovering the enigmatic evolution of bears in greater depth: The hybrid origin of the Asiatic black bear
Authors: Zou Tiantian , Kuang Weimin , Yin Tingting , Frantz Laurent , Zhang Chang , Liu Jianquan , Wu Hong , Yu Li
Published: July 2022

Bears are fascinating mammals because of their complex pattern of speciation and rapid evolution of distinct phenotypes. Interspecific hybridization has been common and has shaped the complex evolutionary history of bears. In this study, based on the largest population-level genomic dataset to date involving all Ursinae species and recently developed methods for detecting hybrid speciation, we provide explicit evidence for the hybrid origin of Asiatic black bears, which arose through historical hybridization between the ancestor of polar bear/brown bear/American black bears and the ancestor of sun bear/sloth bears. This was inferred to have occurred soon after the divergence of the two parental lineages in Eurasia due to climate-driven population expansion and dispersal. In addition, we found that the intermediate body size of this hybrid species arose from its combination of relevant genes derived from two parental lineages of contrasting sizes. This and alternate fixation of numerous other loci that had diverged between parental lineages may have initiated the reproductive isolation of the Asiatic black bear from its two parents. Our study sheds further light on the evolutionary history of bears and documents the importance of hybridization in new species formation and phenotypic evolution in mammals.
Developmental genetics with model organisms
Authors: Irion Uwe , Nüsslein-Volhard Christiane
Published: July 2022

In Darwin’s and Mendel’s times, researchers investigated a wealth of organisms, chosen to solve particular problems for which they seemed especially well suited. Later, a focus on a few organisms, which are accessible to systematic genetic investigations, resulted in larger repertoires of methods and applications in these few species. Genetic animal model organisms with large research communities are the nematode
Caenorhabditis elegans
, the fly
Drosophila melanogaster
, the zebrafish
Danio rerio,
and the mouse
Mus musculus.
Due to their specific strengths, these model organisms have their strongest impacts in rather different areas of biology.
C. elegans
is unbeatable in the analysis of cell-to-cell contacts by saturation mutagenesis, as worms can be grown very fast in very high numbers. In
Drosophila
, a rich pattern is generated in the embryo as well as in adults that is used to unravel the underlying mechanisms of morphogenesis. The transparent larvae of zebrafish are uniquely suited to study organ development in a vertebrate, and the superb versatility of reverse genetics in the mouse made it the model organism to study human physiology and diseases. The combination of these models allows the in-depth genetic analysis of many fundamental biological processes using a plethora of different methods, finally providing many specific approaches to combat human diseases. The plant model
Arabidopsis thaliana
provides an understanding of many aspects of plant biology that might ultimately be useful for breeding crops.