bluuebunny/crossref_metadata_2025 huggingface dataset:
Digitale Zukunft als Chance – Teledermatologie-Erfahrungen aus der Praxis
Authors: Tischler Max , Scheidegger E. Paul
Published: December 2021

Hintergrund Verbesserte regulatorische Rahmenbedingungen und die Corona-Pandemie als Katalysator für die Digitalisierung im Gesundheitssystem haben zu einem umfassenden telemedizinischen Angebot geführt. Auf die Dermatologie entfällt dabei ein Drittel der telemedizinischen Leistungen. Die Ausgestaltung der teledermatologischen Leistung variiert dabei je nach Anbieter stark. Die Unterschiede sowie Vor- und Nachteile sind dabei sowohl für Ärztinnen und Ärzte als auch für Patientinnen und Patienten oftmals nicht ersichtlich.

Fragestellung Das Ziel des Beitrags ist daher, einen Überblick zu den Formen und aktuellen Einsatzgebieten der Teledermatologie zu schaffen. Darüber hinaus sollen die Einsatzmöglichkeiten der Anwendungsgebiete in der Teledermatologie eingeordnet werden und anhand von persönlichen Erfahrungen mit einer dermatologischen Telemedizin-Plattform exemplarisch beschrieben werden.

Material und Methode Zur Darstellung der Teledermatologie in Deutschland wurde eine Übersichtsarbeit erstellt, die aktuelle nationale und internationale Studien und Befragungen zum Einsatz der Teledermatologie umfasst. Die exemplarische Vorstellung der asynchronen Teledermatologie am Beispiel des Angebots „OnlineDoctor“ erfolgt anhand von qualitativen Interviews der Autoren mit teilnehmenden Dermatologinnen und Dermatologen sowie öffentlich zugänglichen Produktinformationen.

Ergebnisse In einem Großteil der dermatologischen Fälle ist eine hohe Konkordanz der Diagnose und Patientenzufriedenheit unter Nutzung teledermatologischer Anwendungen erkennbar. Sowohl im Kontext der Diagnosestellung als auch bei der Versorgung chronischer Patientinnen und Patienten und dem Triagieren sind die Vorteile evaluiert. Dabei weisen die verschiedenen teledermatologischen Verfahren insbesondere mit Blick auf die genutzte Technologie (synchron bzw. asynchron) große Unterschiede auf. Die Vorteile der asynchronen Teledermatologie liegen dabei primär in der zeitlichen und örtlichen Flexibilität sowie dem breiten Anwendungsspektrum. Versorgungsdaten aus dem Alltag der beiden Autoren stützen die Aussage, dass Teledermatologie bei gleicher medizinischer Qualität positive Effekte für Patientinnen und Patienten sowie Praxen hat.

Diskussion Die Teledermatologie hat das Potenzial, Prozesse in Praxen zu verbessern und näher an der Patientin und dem Patienten zu arbeiten. Dabei ist unter dem Stichwort „Patient Empowerment“ eine patientenzentrierte Medizin anzustreben und die Möglichkeiten der digitalen Anwendungen sind zu nutzen. Die Autoren gehen davon aus, dass sich in den kommenden Jahren sowohl die Indikationen, die via Telemedizin diagnostiziert werden können, als auch die Einsatzfelder erweitern werden. Die Zukunft wird eine weitere Individualisierung des digitalen Angebotes ermöglichen und die kombinierte Nutzung von digitalen Tools und analogen Untersuchungen in der Praxis zum Goldstandard werden lassen.
A Case Report of Individualised Homoeopathic Treatment in Molluscum Contagiosum
Authors: Singh Uttam , Paul Jiji
Published: December 2021

Molluscum contagiosum (MC) is the most frequent human disease resulting from poxvirus infection. It has a worldwide distribution. Children are usually affected. There is no specific systemic treatment for MC, but a variety of techniques for physical ablation have been used. Homoeopathic treatment offers an effective and safe treatment with painless management of the MC cases. Here, a 3.6-year-old female child presented with complaints of papular eruptions on the face for the last 1 year. She was effectively treated by individualised homoeopathic medicine Calcarea carbonica. Improvement in the case was assessed by outcome in relation to impact on daily living scale at each month for 05 months during follow-ups and possible causal attribution of the changes in the case was measured using ‘Modified Naranjo Criteria’. This case report showed positive role and efficacy of homoeopathic treatment of MC in children.
Real-World Outcome of Platinum-Based Chemotherapy in Advanced Breast Cancer (ABC): A Retrospective Study from a Tertiary Cancer Center in India
Authors: Vaikundaraja Indhuja Muthiah , Dhanushkodi Manikandan , Radhakrishnan Venkatraman , Kalaiarasi Jayachandran Perumal , Mehra Nikita , Selvarajan Gangothri , Rajan Arun Kumar , Kesana Siva Sree , Ananthi Balasubramanian , Iyer Priya , Rao Manjula , Krishnamurthy Arvind , Velusamy Sridevi , Ranganathan Rama , Sagar Tenali Gnana
Published: December 2021

Introduction There is a paucity of data on platinum-based chemotherapy in advanced breast cancer (ABC) from developing countries like India.

Objectives The objectives were to analyze the efficacy and safety of platinum-based chemotherapy in patients with ABC.

Materials and Methods This was a retrospective study of 35 patients with ABC who were treated with platinum-based chemotherapy (gemcitabine and carboplatin, [GC]) in a tertiary cancer center in India from August 2015 to November 2019. The inclusion criteria were patients with ABC, who had received palliative chemotherapy with GC. The exclusion criteria were patients who had received less than two cycles of GC and patients who received platinum-based chemotherapy for neuroendocrine carcinoma of the breast.

Results The median age was 45 years (range: 28–68 years). All patients were female (97%) except one male (3%). The histology was ductal carcinoma (77%), mixed (17%), and others (6%). Out of the 12 patients tested for breast cancer (BRCA) gene mutation, six patients had a BRCA mutation. Patients with metastatic and locally progressive disease were 91 and 9%, respectively. The median number of prior lines of systemic therapy for metastatic disease was 1 (range: 0–5). The median number of sites of metastasis was 2 (range: 0–5). Patients with visceral crises were 23%. The median number of cycles of GC chemotherapy received was 6 (range: 2–6). A dose reduction in chemotherapy was done in 74%. The responses among 34 evaluable patients were complete response (11%), partial response (24%), stable disease (41%), and progressive disease (24%). Grade 3 or more hematological and nonhematological toxicities were observed in 69 and 9%, respectively. The median progression-free survival and overall survival were 6 and 8 months, respectively. The 1-year progression-free survival and overall survival were 19 and 34%, respectively. Multivariate analysis showed that patients who had received more than 3 cycles had a better outcome.

Conclusion GC was an active and well-tolerated regimen in ABC regardless of the receptor status. Further prospective randomized studies are warranted to assess the optimal regimen in patients with triple-negative breast cancer.
Cyberknife Radiosurgery for the Treatment of Head and Neck Cancer: A Systematic Review
Authors: Soman Cristalle , Alghamdi Shahad Ramzi Mohammed , Alazemi Faisal Nahar M. , Alghamdi Abdulaziz Ahmad Abdullah
Published: December 2021

Cyberknife radiosurgery is a frameless stereotactic robotic radiosurgery which has shown to deliver better treatment outcomes in the treatment of advanced head and neck (H&N) carcinomas, especially in previously irradiated and recurrent cases. The aim of the study was to perform a systematic review of the available data on the outcomes of Cyberknife radiosurgery for treatment of head and neck cancer and to evaluate its collective outcomes. This systematic review was registered with the university with the registration no. FRP/2019/63 and was approved by the Institutional Review Board (RC/IRB/2019/132). Literature search was performed in the following: PubMed, Science direct, SciELO, MyScienceWork, Microsoft Academ EMBASE, Directory of Open Access Journals, and Cochrane databases with the keywords “Cyberknife,” “oral cancer,” “oropharyngeal cancer,” and “head and neck cancer” and data was extracted according to the Preferred Reporting Items for Systematic Reviews and Meta-Analyses (PRISMA) guidelines. The records identified were 147 manuscripts. Excluded articles included 5 duplicate articles, 33 abstracts, 101 full text articles due to being off-topic, case reports, review, non-English, 1 survey, and 2 other articles containing data extracted from a main study which was already included. A total of 5 articles were evaluated for qualitative synthesis. The mean dose of Cyberknife radiosurgery delivered for previously irradiated recurrent H&N carcinoma patients was 34.57 Gy, with a mean sample size of 5 studied during the period of 2000 to 2016. The available evidence from the systematic review indicates that Cyberknife can be an efficacious treatment option for recurrent previously irradiated H&N carcinoma, especially for nonresectable tumors. There is paucity of homogenous data and studies in this arena; hence, meta-analysis could not be performed. Further standardized studies are essential, especially where the treatment of H&N carcinoma is considered.
Surface Roughness and Translucency of Various Translucent Zirconia Ceramics after Hydrothermal Aging
Authors: Peampring Chaimongkon , Kengtanyakich Santiphab
Published: December 2021

Objective This study investigated the effect of hydrothermal aging on surface roughness and translucency of various translucent zirconia materials.

Materials and Methods Four types of zirconia were tested. Group 1 was translucent zirconia with no cubic structure. Group 2, 3, and 4 included cubic-containing zirconia with different amounts of cubic structures (less than 30%, 30–50%, and more than 50%, respectively). Each group contained 15 disk-shape specimens with dimensions of 15 mm in diameter and 1 mm in thickness. As-sintered surface roughness, translucency parameter, and contrast ratio were evaluated in the two different sessions, before and after aging.

Statistical Analysis Two-way repeated measures ANOVA with Bonferroni test was used to analyze statistically significant difference in those tested parameters. Phase structure before and after aging was analyzed by X-ray diffraction analysis (XRD).

Results Groups 1 and 2 showed significant increased surface roughness after aging while groups 3 and 4 showed no alteration of surface. There was no effect of aging on translucency in all groups. After aging, group 1 and 2 presented monoclinic structure (16.63 and 5.01%, respectively).

Conclusion Hydrothermal aging caused phase transformation and increasing surface roughness in group 1 and 2 but did not affect translucency in all groups.
Ophthalmic Microsurgery Lab for Medical Students: Enhancing Learner Intrinsic Motivation and Comfort with Microsurgery
Authors: Cole Joshua , Chen Tiffany A. , Ahmad Tessnim , Parikh Neeti
Published: December 2021

Objective This study aimed to evaluate the impact of an ophthalmic microsurgery laboratory on medical students' intrinsic motivation, explicit interest in ophthalmology, and comfort with microsurgical skills.

Design In this noncontrolled trial, medical students attended a Zoom-based lecture on corneal suturing, watched an instructional video on operating microscopes, and attended a wet laboratory on corneal suturing. Participants completed pre- and posttest surveys assessing comfort with microsurgical skills and explicit interest in ophthalmology. Additionally, the posttest survey included items from the Intrinsic Motivation Inventory (IMI).

Setting This study was conducted at a single academic medical center.

Participants A total of 20 students enrolled in the MD program at the University of California, San Francisco School of Medicine.

Results Pre- and posttest response rates were 100% (n = 20) and 90% (n = 18), respectively. Comfort with microsurgical skills increased significantly between pre- and posttest surveys with large effect sizes (95% confidence interval [CI]; p-value): loading a needle, 1.67 (1.04–2.29; p < 0.001); passing a suture, 1.72 (1.04–2.40; p < 0.001); knot tying, 1.05 (0.34–1.76; p = 0.004); using a microscope, 0.83 (0.04–1.63; p = 0.040); and suturing under a microscope, 1.44 (0.88–2.00; p < 0.001). Comparing pre- and posttest surveys, students reporting moderate to extreme interest in ophthalmology increased from 44 to 61%. Intrinsic motivation was high, indicated by the mean IMI Interest score reaching 93% of the maximum score. Multiple linear regression analyses predicted that IMI Interest scores increased with higher scores of familiarity (p = 0.002), explicit interest in ophthalmology (p = 0.042), and comfort with microscopes (p = 0.005), knot tying (p = 0.026), and performing surgical maneuvers under a microscope (p = 0.032).

Conclusion Ophthalmic microsurgery laboratories may increase medical students' explicit interest in ophthalmology, comfort with microsurgical skills, and intrinsic motivation. Future studies are needed to evaluate the impact of microsurgical electives on students' objective skills and specialty selection.
microRNA-203 Targets Insulin-Like Growth Factor Receptor 1 to Inhibit Trophoblast Vascular Remodeling to Augment Preeclampsia
Authors: Zhang Li , Lv Yuxia
Published: December 2021

Objective Preeclampsia (PE) is a pregnancy-specific condition featured by high blood pressure, edema, and proteinuria. Research about the role of microRNA (miR)-203 in PE remains insufficient. This experiment is designed to investigate the specific role of miR-203 in trophoblasts in PE.

Study Design miR-203 expression in placenta tissues of normal pregnant women and PE patients was examined to analyze the relevance between miR-203 and PE diagnostic efficiency and between miR-203 and blood pressure (systolic pressure and diastolic pressure) and proteinuria of PE patients. miR-203 expression was downregulated in hypoxia-cultured trophoblasts using miR-203 inhibitor to assess matrix metalloproteinase-9 (MMP-9) level. Then, the angiogenesis of trophoblasts with different treatments was determined. Subsequently, the target relation between miR-203 and insulin-like growth factor receptor 1 (IGF-1R) was predicted and verified. Additionally, the effect of IGF-1R in the mechanism of miR-203 modulating trophoblast vascular remodeling was detected.

Results miR-203 was overexpressed in the placenta of PE patients and it acted as a promising diagnostic indicator for PE. Moreover, miR-203 was positively associated with blood pressure (systolic pressure and diastolic pressure) and proteinuria of PE patients. miR-203 silencing in hypoxia-cultured trophoblasts enhanced trophoblast vascular remodeling. Mechanically, miR-203 bound to IGF-1R to suppress its transcription. IGF-1R downregulation counteracted the promotive effect of miR-203 silencing on trophoblast vascular remodeling.

Conclusion miR-203 was overexpressed in PE, and it targeted IGF-1R to limit trophoblast vascular remodeling.

Key Points
Retrospective Analysis of Bacterial Isolates during Blood Stream Infections in Children with Chemotherapy-induced Febrile Neutropenia: A Single Centre Experience
Authors: Sampagar Abhilasha , Ritesh B. R. , Shiv Dubey , Ghagne Shridhar C. , Patil Neha , Pawashe Prathamesh
Published: December 2021

Introduction The recent advances in cancer treatment have resulted in significant improvement in the outcome of pediatric cancers. However, febrile neutropenia (FN) is the most important cause of mortality and morbidity in pediatric cancer patients and is a crucial limiting factor for the outcome. The greatest threat that we are facing is the emergence of pan drug-resistant (PDR) organisms.

Objectives To study bacterial organisms causing bloodstream infections (BSI) during febrile neutropenia episodes, their antibiotic sensitivity pattern, impact on treatment outcome during the intensive phase of chemotherapy, and the association between prior administration of antibiotics and emergence of multidrug-resistant organisms (MDR).

Materials and Methods This retrospective study was conducted in patients between the age group of 0 to 18 years who were treated for malignancies in the division of pediatric oncology at a tertiary center from August 2017 to December 2020. Blood cultures were collected under aseptic precautions, and they were processed as per the Clinical and Laboratory Standard Institute Guideline (CLSI) 2017.

Results A total of 122/159 (76.7%) patients were diagnosed to have hematological malignancies, and 37/159 (23.3%) patients were found to be suffering from solid tumors. A total of 309 episodes of FN were documented and 386 cultures were sent, out of which 87/386 (22.53%) cultures were positive for bacteria and 2/386 (2.2%) for fungi. Gram-negative isolates were seen in 51/87 (58.62%) cultures and Gram-positive in 36/87 (41.37%) cultures. Burkholderia cepacia and coagulase-negative Staphylococci (CONS) were the commonest found Gram-negative and Gram-positive bacteria, respectively. MDR bacterial strains were seen in 44/87 (50.57%) cultures and PDR strains in 8/87 (9.2%) cultures. Resistance was higher with Klebsiella species and CONS. There were six mortalities during the induction phase of acute leukemia treatment, out of which 4/6 (66.66%) were due to MDR infections, 1/6 (16.6%) due to fungal infection and chemotherapy refractoriness each.

Conclusion Proven bacterial infections were determined in 22.53% of febrile neutropenia episodes. Most BSI in patients with febrile neutropenia were caused by Gram-negative bacteria. Indiscriminate use of higher antibiotics before referral led to the emergence of MDR organisms, thus compromising the outcome. Our study emphasizes the fact that antibiotic stewardship is a crucial task to counter MDR bacteremia-related morbidity and mortality in neutropenic children.
Respiratory Complications in Infants with Retinopathy of Prematurity (ROP) Requiring Laser Photocoagulation
Authors: Arthur Novisi , Byrne Emma , Kehinde Folasade , Bhandari Vineet , Quinones Cardona Vilmaris
Published: December 2021

Objective The objective of this paper was to describe peri-procedural events and complications of infants requiring laser photocoagulation for retinopathy of prematurity (ROP) in a level IV neonatal intensive care unit.

Study Design A retrospective chart review was performed of neonates requiring ROP exams from January 2017 to August 2020. Baseline maternal and neonatal characteristics, ROP exam findings, and associated treatment were analyzed. Group characteristics were compared based on the need for laser photocoagulation. Subgroup analysis of the laser group including respiratory outcomes, cardiorespiratory index (CRI) scores, and pain scores was also performed.

Results Neonatal and maternal characteristics in the laser (n = 27) and non-laser (n = 172) groups were assessed. Of the 81.5% (22/27) that required re-intubation for laser, 36% (8/22) had >1 intubation and 18% (4/22) had >1 extubation attempt. The average duration of intubation following laser was 2.46 ± 7.13 days, with 40% (9/22) needing peri-extubation steroids and 18% (4/22) racemic epinephrine to facilitate extubation. Mean total respiratory support time post-laser was 8.65 ± 15.23 days. Mean neonatal pain, agitation, and sedation scores after laser were zero immediately after the procedure, 0.09 ± 0.33 at 12 hours, 0.11 ± 0.47 at 24 hours, and 0.11 ± 0.51 at 48 hours. The mean CRI scores were 1 ± 0 immediately after the procedure, 1.17 ± 0.4 at 12 hours, 1.41 ± 0.20 at 24 hours, and 1 ± 0 at 48 hours.

Conclusion Nearly all infants undergoing laser photocoagulation for ROP in our cohort required intubation and continued respiratory support. Despite stability during the procedure, complications from intubation were common.

Key Points
Superconducting titanium nitride films grown by directional reactive evaporation
Authors: Mencia Raymond , Lin Yen-Hsiang , Manucharyan Vladimir
Published: December 2021

We report a novel method of growing strongly disordered superconducting titanium nitride (TiN) thin films by reactive electron-beam deposition. The normal state sheet resistance and superconducting critical temperature (Tc) can be tuned by controlling the deposition pressure in the range of 1.1×10−6–3.1×10−5mbar. For 10nm thick films, the sheet resistance (R□) reaches 1361Ω/□ and Tc=0.77K, which translates into an estimate for the sheet inductance as large as L□=2.4nH/□. Benefiting from the directionality of reactive evaporation, we fabricated RF test devices with micrometer-sized dimensions using a resist mask and a lift-off process, which would be difficult with sputtering or atomic layer deposition methods. The spectroscopic measurements result in consistent sheet inductance values in two different device geometries, and the quality factors ranged from Q = 300 to 2200. The loss is possibly due to the presence of titanium oxynitride (TiNxOy) in the morphological composition of our films. The flexibility of the lift-off process suggests applications of reactively evaporated TiN for making supporting structures around quantum circuits, such as readout resonators or compact on-chip filters.
Binder-jetting 3D printer capable of voxel-based control over deposited ink volume, adaptive layer thickness, and selective multi-pass printing
Authors: Persembe E. , Parra-Cabrera C. , Clasen C. , Ameloot R.
Published: December 2021

The limited control over the printing process in commercial powder bed 3D printers hinders the exploration of novel materials and applications. In this study, a custom binder-jetting 3D printer was developed. The resulting fine-grained control over the printing process enables features such as voxel-based control over the printed ink volume, adaptive layer thickness, and selective multi-pass printing. A protocol was developed to optimize the 3D printing process for new build materials and binders, in which resolution tests were used as a guideline for improving the dimensional accuracy. As a demonstration of the voxel-based control over the printing process, a functionally graded object was printed.
Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties
Authors: Nigam Jigyasa , Willatt Michael J. , Ceriotti Michele
Published: December 2021

Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each structure. In most cases, the models rely on a description of atom-centered environments and are suitable to learn atomic properties or global observables that can be decomposed into atomic contributions. Many quantities that are relevant for quantum mechanical calculations, however—most notably the single-particle Hamiltonian matrix when written in an atomic orbital basis—are not associated with a single center, but with two (or more) atoms in the structure. We discuss a family of structural descriptors that generalize the very successful atom-centered density correlation features to the N-center case and show, in particular, how this construction can be applied to efficiently learn the matrix elements of the (effective) single-particle Hamiltonian written in an atom-centered orbital basis. These N-center features are fully equivariant—not only in terms of translations and rotations but also in terms of permutations of the indices associated with the atoms—and are suitable to construct symmetry-adapted machine-learning models of new classes of properties of molecules and materials.
Wall-model integrated computational framework for large-eddy simulations of wall-bounded flows
Authors: Lv Yu , Huang Xinyi L. D. , Yang Xiaolei , Yang Xiang I. A.
Published: December 2021

The wall-modeled large-eddy simulation (WMLES) computational framework generally includes a wall-model solver outside the large-eddy simulation (LES) infrastructure, with the two solvers communicating only at the matching location and the wall. Having a wall-model solver outside the LES jeopardizes the performance of WMLES: first, the wall-model solver adds significant computational overhead; second, the LES solution in the wall-adjacent cell is ambiguous; and third, it is very difficult to utilize the emerging high-order numerical schemes. This paper addresses the above issues by abandoning wall-model solvers altogether and integrating wall models into LES solvers. We will employ a set of physics-inspired bases for LES solution reconstruction in the wall-adjacent cell. The methodology gives rise to a computational framework that effortlessly accounts for non-equilibrium effects in a high-order code without a stand-alone wall-model solver. We consider channel flow for a proof of concept and periodic hill for validation.
Low-thermal-budget (300 °C) ferroelectric TiN/Hf0.5Zr0.5O2/TiN capacitors realized using high-pressure annealing
Authors: Kim Si Joon , Jung Yong Chan , Mohan Jaidah , Kim Hyo Jeong , Rho Sung Min , Kim Min Seong , Yoo Jeong Gyu , Park Hye Ryeon , Hernandez-Arriaga Heber , Kim Jin-Hyun , Kim Hyung Tae , Choi Dong Hyun , Jung Joohye , Hwang Su Min , Sejoon Kim Harrison , Kim Hyun Jae , Kim Jiyoung
Published: December 2021

In this Letter, a high-pressure annealing (HPA) process is proposed as a way to reduce the thermal budget of Hf0.5Zr0.5O2 (HZO) thin films with ferroelectric behaviors. The low-thermal-budget process is essential for integrating ferroelectric devices in the back-end-of-line to provide more functionalities and effective memory area. For the HZO film annealed at 300 °C using the HPA process, an orthorhombic phase responsible for ferroelectric behavior was formed with a decrease in film thickness, resulting in a remanent polarization (Pr) of ∼13 μC/cm2 (i.e., 2Pr of ∼26 μC/cm2). Meanwhile, when only the annealing time was increased at 300 °C without applying pressure, the HZO film did not crystallize and exhibited linear dielectric properties. Consequently, the HZO films (<10 nm) can be crystallized by applying pressure (15 atm) even at low temperatures of 300 °C, thereby obtaining ferroelectric properties.
NNAIMQ: A neural network model for predicting QTAIM charges
Authors: Gallegos Miguel , Guevara-Vela José Manuel , Pendás Ángel Martín
Published: December 2021

Atomic charges provide crucial information about the electronic structure of a molecular system. Among the different definitions of these descriptors, the one proposed by the Quantum Theory of Atoms in Molecules (QTAIM) is particularly attractive given its invariance against orbital transformations although the computational cost associated with their calculation limits its applicability. Given that Machine Learning (ML) techniques have been shown to accelerate orders of magnitude the computation of a number of quantum mechanical observables, in this work, we take advantage of ML knowledge to develop an intuitive and fast neural network model (NNAIMQ) for the computation of QTAIM charges for C, H, O, and N atoms with high accuracy. Our model has been trained and tested using data from quantum chemical calculations in more than 45 000 molecular environments of the near-equilibrium CHON chemical space. The reliability and performance of NNAIMQ have been analyzed in a variety of scenarios, from equilibrium geometries to molecular dynamics simulations. Altogether, NNAIMQ yields remarkably small prediction errors, well below the 0.03 electron limit in the general case, while accelerating the calculation of QTAIM charges by several orders of magnitude.
Reactive Monte Carlo simulations for charge regulation of colloidal particles
Authors: Bakhshandeh Amin , Frydel Derek , Levin Yan
Published: December 2021

We use a reactive Monte Carlo simulation method and the primitive model of electrolyte to study acid–base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in which colloidal suspension is in contact with a reservoir of salt and strong acid. The interior of colloidal particles is modeled as a low dielectric medium, different from the surrounding water. The effective colloidal charge is calculated for different numbers of surface acidic groups, pH, salt concentrations, and types of electrolyte. In the case of potassium chloride, the titration curves are compared with the experimental measurements obtained using potentiometric titration. A good agreement is found between simulations and experiments. In the case of lithium chloride, the specific ionic adsorption is taken into account through the partial dehydration of lithium ion.
Enhanced heterozygosity from male meiotic chromosome chains is superseded by hybrid female asexuality in termites
Authors: Yashiro Toshihisa , Tea Yi-Kai , Van Der Wal Cara , Nozaki Tomonari , Mizumoto Nobuaki , Hellemans Simon , Matsuura Kenji , Lo Nathan
Published: December 2021

Significance

The evolution of asexuality is thought to be prevented when males play a critical role beyond that of gamete provision. We demonstrated high numbers of neo-sex chromosomes and enhanced heterozygosity in males of the termite
Glyptotermes nakajimai
, which appears to compensate for inbreeding within termite colonies. Furthermore, we showed that two asexual
G
.
nakajimai
lineages have evolved via independent intraspecific hybridizations between sexual lineages with differing diploid chromosome numbers. This has resulted in markedly higher levels of heterozygosity of females than males in the sexual lineage. Our study illustrates that asexual females may replace the role of males in maintaining heterozygosity, implying a route to the evolution of asexuality.
Space charge capacitance study of GaP/Si multilayer structures grown by plasma deposition
Authors: Gudovskikh A S , Baranov A I , Uvarov A V , Kudryashov D A , Kleider J-P
Published: December 2021

Microcrystalline gallium phosphide (GaP)/Si multilayer structures grown on GaP substrates using combination of plasma enhanced atomic layer deposition (PE-ALD) for GaP and plasma-enhanced chemical vapor deposition for Si layers deposition are studied by three main space charge capacitance techniques: capacitance versus voltage (C-V) profiling, admittance spectroscopy (AS) and deep level transient spectroscopy (DLTS), which have been used on Schottky barriers formed on the GaP/Si multilayer structures. C-V profiling qualitatively demonstrates an electron accumulation in the Si/GaP wells. However, quantitative determination of the concentration and spatial position of its maximum is limited by the strong frequency dependence of the capacitance caused by electron capture/emission processes in/from the Si/GaP wells. These processes lead to signatures in AS and DLTS with activation energies equal to 0.39 ± 0.05 and 0.28 ± 0.05 eV, respectively, that are linked to the energy barrier at the GaP/Si interface. It is shown that the value obtained by AS (0.39 ± 0.05 eV) is related to the response from Si/GaP wells located in the quasi-neutral region of the Schottky barrier, and it corresponds to the conduction band offset at the GaP/Si interface, while DLTS rather probes wells located in the space charge region closer to the Schottky interface where the internal electric field yields to a lowering of the effective barrier in the Si/GaP wells. Two additional signatures were detected by DLTS, which are identified as defect levels in GaP. The first one is associated to the SiGa + VP complex, while the second was already detected in single microcrystalline GaP layers grown by PE-ALD.
A translational flavor symmetry in the mass terms of Dirac and Majorana fermions
Authors: Xing Zhi-zhong
Published: December 2021

Requiring the effective mass term for a category of fundamental Dirac or Majorana fermions of the same electric charge to be invariant under the translational transformations ψ

αL(R) → ψ

αL(R) + n

α

z

ψL(R) in the flavor space, where n

α
and z

ψL(R) stand respectively for the flavor-dependent complex numbers and a constant spinor field anticommuting with the fermion fields, we show that n

α
can be identified as the elements U

αi
in the ith column of the unitary matrix U used to diagonalize the corresponding Hermitian or symmetric fermion mass matrix M

ψ
, and m

i
= 0 holds accordingly. We find that the reverse is also true. Now that the mass spectra of charged leptons, up- and down-type quarks are all strongly hierarchical and current experimental data allow the lightest neutrino to be massless, we argue that the zero mass limit for the first-family fermions and the translational flavor symmetry behind it should be a natural starting point for building viable fermion mass models.
A novel method for identifying influential nodes in complex networks based on gravity model
Authors: Jiang Yuan , Yang Song-Qing , Yan Yu-Wei , Tong Tian-Chi , Dai Ji-Yang
Published: December 2021

How to identify influential nodes in complex networks is an essential issue in the study of network characteristics. A number of methods have been proposed to address this problem, but most of them focus on only one aspect. Based on the gravity model, a novel method is proposed for identifying influential nodes in terms of the local topology and the global location. This method comprehensively examines the structural hole characteristics and K-shell centrality of nodes, replaces the shortest distance with a probabilistically motivated effective distance, and fully considers the influence of nodes and their neighbors from the aspect of gravity. On eight real-world networks from different fields, the monotonicity index, susceptible-infected-recovered (SIR) model, and Kendall’s tau coefficient are used as evaluation criteria to evaluate the performance of the proposed method compared with several existing methods. The experimental results show that the proposed method is more efficient and accurate in identifying the influence of nodes and can significantly discriminate the influence of different nodes.
A density-wave-like transition in the polycrystalline V3Sb2 sample with bilayer kagome lattice
Authors: Wang Ningning , Gu Yuhao , McGuire M. A. , Yan Jiaqiang , Shi Lifen , Cui Qi , Chen Keyu , Wang Yuxin , Zhang Hua , Yang Huaixin , Dong Xiaoli , Jiang Kun , Hu Jiangping , Wang Bosen , Sun Jianping , Cheng Jinguang
Published: December 2021

Recently, transition-metal-based kagome metals have aroused much research interest as a novel platform to explore exotic topological quantum phenomena. Here we report on the synthesis, structure, and physical properties of a bilayer kagome lattice compound V3Sb2. The polycrystalline V3Sb2 samples were synthesized by conventional solid-state-reaction method in a sealed quartz tube at temperatures below 850 °C. Measurements of magnetic susceptibility and resistivity revealed consistently a density-wave-like transition at T
dw ≈ 160 K with a large thermal hysteresis, even though some sample-dependent behaviors were observed presumably due to the different preparation conditions. Upon cooling through T
dw, no strong anomaly in lattice parameters and no indication of symmetry lowering were detected in powder x-ray diffraction measurements. This transition can be suppressed completely by applying hydrostatic pressures of about 1.8 GPa, around which no sign of superconductivity was observed down to 1.5 K. Specific-heat measurements revealed a relatively large Sommerfeld coefficient γ = 18.5 mJ⋅mol–1⋅K–2, confirming the metallic ground state with moderate electronic correlations. Density functional theory calculations indicate that V3Sb2 shows a non-trivial topological crystalline property. Thus, our study makes V3Sb2 a new candidate of metallic kagome compound to study the interplay between density-wave-order, nontrivial band topology, and possible superconductivity.
A novel car-following model by sharing cooperative information transmission delayed effect under V2X environment and its additional energy consumption
Authors: Peng Guang-Han , Jia Te-Ti , Kuang Hua , Tan Hui-Li , Chen Tao
Published: December 2021

A novel car-following model is offered based on the cooperative information transmission delayed effect involving headway and velocity under V2X environment. The stability conditions and mKdV equation of the new model are obtained via the linear and nonlinear analysis. Through numerical simulation, the variation trend of headway and hysteresis phenomenon are studied. In addition, we investigate the additional energy consumption of the vehicle during acceleration. In brief, theoretical analysis and simulation results confirm that the new car-following model based on the cooperative information transmission delayed effect can improve traffic stability and reduce additional energy consumption.
Polarization-dependent ultrafast carrier dynamics in GaAs with anisotropic response
Authors: Li Ya-Chao , Ge Chao , Wang Peng , Liu Shuang , Ma Xiao-Ran , Wang Bing , Song Hai-Ying , Liu Shi-Bing
Published: December 2021

The transient dynamics of anisotropic properties of GaAs was systematically studied by polarization-dependent ultrafast time-resolved transient absorption. Our findings revealed that the anisotropy of reflectivity was enhanced in both pump-induced and probe-induced processes, suggesting an extraordinary resonance absorption of photon–phonon coupling (PPC) with intrinsic anisotropic characteristic in carrier relaxation, regardless of the concrete crystallinity and orientation of GaAs sample. The results, delivering in-depth cognition about the polarization-dependent ultrafast carrier dynamics, also proved the paramount importance of interaction between polarized laser and semiconductor.
Oscillator strength study of the excitations of valence-shell of C2H2 by high-resolution inelastic x-ray scattering
Authors: Sun Qiang , Liu Ya-Wei , Xu Yuan-Chen , Wang Li-Han , Li Tian-Jun , Wang Shu-Xing , Yang Ke , Zhu Lin-Fan
Published: December 2021

The oscillator strengths of the valence–shell excitations of C2H2 are extremely important for testing theoretical models and studying interstellar gases. In this study, the high-resolution inelastic x-ray scattering (IXS) method is adopted to determine the generalized oscillator strengths (GOSs) of the valence–shell excitations of C2H2 at a photon energy of 10 keV. The GOSs are extrapolated to their zero limit to obtain the corresponding optical oscillator strengths (OOSs). Through taking a completely different experimental method of the IXS, the present results offer the high energy limit for electron collision to satisfy the first Born approximation (FBA) and cross-check the previous experimental and theoretical results independently. The comparisons indicate that an electron collision energy of 1500 eV is not enough for C2H2 to satisfy the FBA for the large squared momentum transfer, and the line saturation effect limits the accuracy of the OOSs measured by the photoabsorption method.
Thermoelectric transport in conductive poly(3,4-ethylenedioxythiophene)
Authors: Li Meng , Bai Zuzhi , Chen Xiao , Liu Cong-Cong , Xu Jing-Kun , Lan Xiao-Qi , Jiang Feng-Xing
Published: December 2021

Poly(3,4-ethylenedioxythiophene) (PEDOT) has proved its quite competitive thermoelectric properties in flexible electronics with its excellent electrical and mechanical properties. Since the early discovery of PEDOT, considerable experimental progress has been achieved in optimizing and improving the thermoelectric properties as a promising organic thermoelectric material (OTE). Among them, theoretical research has made significant contributions to its development. Here the basic physics of conductive PEDOT are reviewed based on the combination of theory and experiment. The purpose is to provide a new insight into the development of PEDOT, so as to effectively design and preparation of advanced thermoelectric PEDOT material in the future.
Measuring gravitational effect of superintense laser by spin-squeezed Bose–Einstein condensates interferometer
Authors: Ng Eng Boon , Raymond Ooi C. H.
Published: December 2021

We consider an extremely intense laser, enclosed by an atom interferometer. The gravitational potential generated from the high-intensity laser is solved from the Einstein field equation under the Newtonian limit. We compute the strength of the gravitational force and study the feasibility of measuring the force by the atom interferometer. The intense laser field from the laser pulse can induce a phase change in the interferometer with Bose–Einstein condensates. We push up the sensitivity limit of the interferometer with Bose–Einstein condensates by spin-squeezing effect and determine the sensitivity gap for measuring the gravitational effect from intense laser by atom interferometer.
Evolution of superconductivity and charge order in pressurized RbV3Sb5
Authors: Du Feng , Luo Shuaishuai , Li Rui , Ortiz Brenden R. , Chen Ye , Wilson Stephen D. , Song Yu , Yuan Huiqiu
Published: December 2021

The kagome metals AV3Sb5 (A = K, Rb, Cs) under ambient pressure exhibit an unusual charge order, from which superconductivity emerges. In this work, by applying hydrostatic pressure using a liquid pressure medium and carrying out electrical resistance measurements for RbV3Sb5, we find that the charge order becomes suppressed under a modest pressure p
c (1.4 GPa < p
c < 1.6 GPa), while the superconducting transition temperature T
c is maximized. T
c is then gradually weakened with further increase of pressure and reaches a minimum around 14.3 GPa, before exhibiting another maximum around 22.8 GPa, signifying the presence of a second superconducting dome. Distinct normal state resistance anomalies are found to be associated with the second superconducting dome, similar to KV3Sb5. Our findings point to qualitatively similar temperature–pressure phase diagrams in KV3Sb5 and RbV3Sb5, and suggest a close link between the second superconducting dome and the high-pressure resistance anomalies.
A nonlinear wave coupling algorithm and its programing and application in plasma turbulences
Authors: Shen Yong , Shen Yu-Hang , Dong Jia-Qi , Zhao Kai-Jun , Shi Zhong-Bing , Li Ji-Quan
Published: December 2021

The fully developed turbulence can be regarded as a nonlinear system, with wave coupling inside, which causes the nonlinear energy to transfer, and drives the turbulence to develop further or be suppressed. Spectral analysis is one of the most effective methods to study turbulence system. In order to apply it to the study of the nonlinear wave coupling process of edge plasma turbulence, an efficient algorithm based on spectral analysis technology is proposed to solve the nonlinear wave coupling equation. The algorithm is based on a mandatory temporal static condition with the nonideal spectra separated from the ideal spectra. The realization idea and programing flow are given. According to the characteristics of plasma turbulence, the simulation data are constructed and used to verify the algorithm and its implementation program. The simulation results and experimental results show the accuracy of the algorithm and the corresponding program, which can play a great role in the studying the energy transfer in edge plasma turbulences. As an application, the energy cascade analysis of typical edge plasma turbulence is carried out by using the results of a case calculation. Consequently, a physical picture of the energy transfer in a kind of fully developed turbulence is constructed, which confirms that the energy transfer in this turbulent system develops from lower-frequency region to higher-frequency region and from linear growing wave to damping wave.
Impact of thermostat on interfacial thermal conductance prediction from non-equilibrium molecular dynamics simulations
Authors: Hu Song , Zhao C Y , Gu Xiaokun
Published: December 2021

The knowledge of interfacial thermal conductance (ITC) is key to understand thermal transport in nanostructures. The non-equilibrium molecular dynamics (NEMD) simulation is a useful tool to calculate the ITC. In this study, we investigate the impact of thermostat on the prediction of the ITC. The Langevin thermostat is found to result in larger ITC than the Nose–Hoover thermostat. In addition, the results from NEMD simulations with the Nose–Hoover thermostat exhibit strong size effect of thermal reservoirs. Detailed spectral heat flux decomposition and modal temperature calculation reveal that the acoustic phonons in hot and cold thermal reservoirs are of smaller temperature difference than optical phonons when using the Nose–Hoover thermostat, while phonons in the Langevin thermostat are of identical temperatures. Such a non-equilibrium state of phonons in the case of the Nose–Hoover thermostat reduces the heat flux of low-to-middle-frequency phonons. We also discuss how enlarging the reservoirs or adding an epitaxial rough wall to the reservoirs affects the predicted ITC, and find that these attempts could help to thermalize the phonons, but still underestimate the heat flux from low-frequency phonons.
Bidirectional flow of action potentials in axons drives activity dynamics in neuronal cultures
Authors: Mateus JC , Lopes CDF , Aroso M , Costa AR , Gerós A , Meneses J , Faria P , Neto E , Lamghari M , Sousa MM , Aguiar P
Published: December 2021

Objective. Recent technological advances are revealing the complex physiology of the axon and challenging long-standing assumptions. Namely, while most action potential (AP) initiation occurs at the axon initial segment in central nervous system neurons, initiation in distal parts of the axon has been reported to occur in both physiological and pathological conditions. The functional role of these ectopic APs, if exists, is still not clear, nor its impact on network activity dynamics. Approach. Using an electrophysiology platform specifically designed for assessing axonal conduction we show here for the first time regular and effective bidirectional axonal conduction in hippocampal and dorsal root ganglia cultures. We investigate and characterize this bidirectional propagation both in physiological conditions and after distal axotomy. Main results. A significant fraction of APs are not coming from the canonical synapse-dendrite-soma signal flow, but instead from signals originating at the distal axon. Importantly, antidromic APs may carry information and can have a functional impact on the neuron, as they consistently depolarize the soma. Thus, plasticity or gene transduction mechanisms triggered by soma depolarization can also be affected by these antidromic APs. Conduction velocity is asymmetrical, with antidromic conduction being slower than orthodromic. Significance. Altogether these findings have important implications for the study of neuronal function in vitro, reshaping our understanding on how information flows in neuronal cultures.
Gluon polarization measurements from longitudinally polarized proton-proton collisions at STAR
Authors: Chang Zilong
Published: December 2021

The gluon polarization contribution to the proton spin is an integral part to solve the longstanding proton spin puzzle. At the Relativistic Heavy Ion Collider (RHIC), the STAR experiment has measured jets produced in mid-pseudo-rapidity, |η| < 1.0, and full azimuth, ϕ, from longitudinally polarized pp collisions to study the gluon polarization in the proton. At center of mass energies

s

= 200 and 510 GeV, jet production is dominated by hard QCD scattering processes such as gluon-gluon (gg) and quark-gluon (qg), thus making the longitudinal double-spin asymmetry (ALL
) sensitive to the gluon polarization. Early STAR inclusive jet ALL
results at

s

= 200 GeV provided the first evidence of the non-zero gluon polarization at momentum fraction x > 0.05. The higher center of mass energy

s

= 510 GeV allows to explore the gluon polarization as low as x ∼ 0.015. In this talk we will present the recent STAR inclusive jet and dijet ALL
results at

s

= 510 GeV, and discuss the relevant new analysis techniques for the estimation of trigger bias and reconstruction uncertainty, the underlying event correction on the jet energy and its effect on jet ALL
. Dijet results are shown for different topologies in regions of pseudo-rapidity, effectively scanning the x-dependence of the gluon polarization.