Obtaining Robust Density Functional Tight-Binding Parameters for Solids across the Periodic Table.

The density functional tight-binding (DFTB) approach allows electronic structure-based simulations at length and time scales far beyond what is possible with first-principles methods. This is achieved by using minimal basis sets and empirical approximations. Unfortunately, the sparse availability of parameters across the periodic table is a significant barrier to the use of DFTB in many cases. We therefore propose a workflow that allows the robust and consistent parametrization of DFTB across the periodic table. Importantly, our approach requires no element-pairwise parameters so that the parameters can be used for all element combinations and are readily extendable. This is achieved by parametrizing all elements on a consistent set of artificial homoelemental crystals, spanning a wide range of coordination environments. The transferability of the resulting periodic table baseline parameters to multielement systems and unknown structures is explored and the model is extensively benchmarked against previous specialized and general DFTB parametrizations.

Progress on the quality control technology of next generation sequencing library.

As a key supporting technology in the fields of life sciences and medicine, high-throughput sequencing has developed rapidly and become increasingly mature. The workflow of this technology can be divided into nucleic acid extraction, library construction, sequencing, and data analysis. Among these, library construction is a pivotal step that bridges the previous and subsequent stages. The effectiveness of library construction is contingent on the quality of upstream samples and also impacts the data analysis following sequence data output. The selection and implementation of library construction quality control techniques are crucial for enhancing the reliability of results and reducing errors in sequencing data. This review provides an in-depth discussion of library construction quality control techniques, summarizing and evaluating their principles, advantages and disadvantages, and applicability. It also discusses the selection of relevant technologies in practical application scenarios. The aim is to offer theoretical foundations and references for researchers, disease prevention and control personnel, and others when choosing library quality control techniques, thereby promoting the quality and efficiency of high-throughput sequencing work.

The Development of Carbon/Silicon Heterojunction Solar Cells through Interface Passivation.

Passivating contactsin heterojunction (HJ) solar cells have shown great potential in reducing recombination losses, and thereby achieving high power conversion efficiencies in photovoltaic devices. In this direction, carbon nanomaterials have emerged as a promising option for carbon/silicon (C/Si) HJsolar cells due to their tunable band structure, wide spectral absorption, high carrier mobility, and properties such as multiple exciton generation. However, the current limitations in efficiency and active area have hindered the industrialization of these devices. In this review, they examine the progress made in overcoming these constraints and discuss the prospect of achieving high power conversion efficiency (PCE) C/Si HJ devices. A C/Si HJ solar cell is also designed by introducing an innovative interface passivation strategy to further boost the PCE and accelerate the large area preparationof C/Si devices. The physical principle, device design scheme, and performanceoptimization approaches of this passivated C/Si HJ cells are discussed. Additionally, they outline potential future pathways and directions for C/Si HJ devices, including a reduction in their cost to manufacture and their incorporation intotandem solar cells. As such, this review aims to facilitate a deeperunderstanding of C/Si HJ solar cells and provide guidance for their further development.

Genomic epidemiological analysis of county-scale Yersinia pestis spread pattern over 50 years in a Southwest Chinese prefecture.

Plague, one of the most devastating infectious diseases in human history, is caused by the bacterium Yersinia pestis. Since the 1950s, the Dehong Dai-Jingpo Autonomous Prefecture (DH) in Yunnan Province, China, has recorded plague outbreaks that have resulted in 1,153 human cases and 379 deaths. The genetic diversity and transmission characteristics of Y. pestis strains in this region remain unknown. Here, we performed high-resolution genomic epidemiological analysis of 175 Y. pestis strains isolated from five counties and 19 towns in DH between 1953 and 2007. Phylogenetic analysis revealed that most DH strains were located in lineage 1.ORI2, which could be further subdivided into seven sub-phylogroups (SPG1-SPG7). The dominant sub-phylogroups of Y. pestis in DH varied during different periods and presented a population shift. Genomic evidence showed that plague might have emerged from the southwest of DH (e.g., Longchuan or Ruili counties) or its bordering countries, and subsequently spread to the northeast in multiple waves between 1982 and 2007. Our study infers a fine-scale phylogeny and spread pattern of the DH Y. pestis population, which extends our knowledge regarding its genetic diversity and provides clues for the future prevention and control of plague in this region.

Genomic diversity of Yersinia pestis from Yunnan Province, China, implies a potential common ancestor as the source of two plague epidemics.

Plague, caused by Yersinia pestis, is a zoonotic disease that can reemerge and cause outbreaks following decades of latency in natural plague foci. However, the genetic diversity and spread pattern of Y. pestis during these epidemic-silent cycles remain unclear. In this study, we analyze 356 Y. pestis genomes isolated between 1952 and 2016 in the Yunnan Rattus tanezumi plague focus, China, covering two epidemic-silent cycles. Through high-resolution genomic epidemiological analysis, we find that 96% of Y. pestis genomes belong to phylogroup 1.ORI2 and are subdivided into two sister clades (Sublineage1 and Sublineage2) characterized by different temporal-spatial distributions and genetic diversity. Most of the Sublineage1 strains are isolated from the first epidemic-silent cycle, while Sublineage2 strains are predominantly from the second cycle and revealing a west to east spread. The two sister clades evolved in parallel from a common ancestor and independently lead to two separate epidemics, confirming that the pathogen responsible for the second epidemic following the silent interval is not a descendant of the causative strain of the first epidemic. Our results provide a mechanism for defining epidemic-silent cycles in natural plague foci, which is valuable in the prevention and control of future plague outbreaks.

Population genomics implies potential public health risk of two non-toxigenic Vibrio cholerae lineages.

Diarrheal cases caused by non-toxigenic Vibrio cholerae have been reported globally. Lineages L3b and L9, characterized as ctxAB-negative and tcpA-positive (CNTP), pose the highest risk and have caused long-term epidemics in different regions worldwide. From 2001 to 2018, two waves (2001-2012 and 2013-2018) of epidemic caused by non-toxigenic V. cholerae occurred in the developed city of Hangzhou, China. In this study, through the integrated analysis of 207 genomes of Hangzhou isolates from these two waves (119 and 88) and 1573 publicly available genomes, we showed that L3b and L9 lineages together caused the second wave as had happened in the first wave, but the dominant lineage shifted from L3b (first wave: 69%) to L9 (second wave: 50%). We further found that the genotype of a key virulence gene, tcpF, in the L9 lineage during the second wave shifted to type I, which may have enhanced bacterial colonization in humans and potentially promoted the pathogenic lineage shift. Moreover, we found that 21% of L3b and L9 isolates had changed to predicted cholera toxin producers, providing evidence that gain of complete CTXφ-carrying ctxAB genes, rather than ctxAB gain in pre-CTXφ-carrying isolates, led to the transition. Taken together, our findings highlight the possible public health risk associated with L3b and L9 lineages due to their potential to cause long-term epidemics and turn into high-virulent cholera toxin producers, which necessitates a more comprehensive and unbiased sampling in further disease control efforts.

Acute effects of low-volume intermittent versus higher-volume continuous exercise on arterial stiffness in healthy young men.

To compare the acute effects of low-volume intermittent and higher-volume continuous exercise on arterial stiffness, 20 healthy men (22.4 ± 0.4 years) were randomized to non-exercise control (CON), high-volume Continuous Exercise (CE), lower-volume Intermittent exercise of Long bouts with Long interval (ILL), of Long bouts with Short interval (ILS), and of Short bouts with Short interval trial (ISS). Exercise intensity was 35% heart rate reserve. Arterial stiffness in Cardio-ankle vascular index (CAVI) was measured at baseline (BL), immediately (0 min) and 40 min after exercise. CAVI changes from BL in the same trial (⊿CAVI) were used for analysis. There was no significant ⊿CAVI change in CON. ⊿CAVI decreased significantly at 0 min in all exercise trials, and reverted to baseline at 40 min only in CE and ILL. At 40 min, ⊿CAVI in ILS and ISS remained significantly lower than that of CON and CE. When ILS and ISS were compared with CON at 40 min, only ⊿CAVI in ISS remained significantly lower than that of CON. Despite low volume, the effect of intermittent exercise on arterial stiffness could be either equal or superior to that of higher-volume continuous exercise.

Maximizing Magnesiation Capacity of Nanowire Cluster Oxides by Conductive Macromolecule Pillaring and Multication Intercalation.

Magnesium metal batteries (MMBs) have obtained the reputation owing to the high volumetric capacity, low reduction potential, and dendrite-free deposition behavior of the Mg metal anode. However, the bivalent nature of the Mg2+ causes its strong coulombic interaction with the cathode host, which limits the reaction kinetics and reversibility of MMBs, especially based on oxide cathodes. Herein, a synergetic modulation of host pillaring and electrolyte formulation is proposed to activate the layered V2 O5 cathode with expanded interlayers via sequential intercalations of poly(3,4-ethylenedioxythiophene) (PEDOT) and cetyltrimethylammonium bromide (CTAB). The preservation of bundled nanowire texture, copillaring behavior of PEDOT and CTA+ , dual-insertion mode of Mg2+ and MgCl+ at cathode side enable the better charge transfers in both the bulk and interface paths as well as the interaction mitigation effect between Mg-species cations and host lattices. The introduction of CTA+ as electrolyte additive can also lower the interface resistance and smoothen the Mg anode morphology. These modifications endow the full cells coupled with metallic Mg anode with the maximized reversible capacity (288.7 mAh g-1 ) and superior cyclability (over 500 cycles at 500 mA g-1 ), superior to most already reported Mg-ion shuttle batteries even based on passivation-resistant non-Mg anodes or operated at higher temperatures.

Ultrathin Defective C-N Coating to Enable Nanostructured Li Plating for Li Metal Batteries.

Lithium metal batteries (LMBs) are obtaining increasing attention in view of their advantage of theoretical energy density up to 500 Wh kg-1 or higher. However, their performance exploitation is still retarded by anode dendrite growth, dead Li buildup, and electric contact loss at the interface. In order to overcome these challenges, herein, we proposed a defect engineering of a C-N polymer to construct a N-deficient ultrathin film (27 nm) with an unusually narrow bandgap (0.63 eV) as an artificial solid electrolyte interphase (SEI) by reactive thermal evaporation. This defective C-N film enables a nanostructured modulation of Li plating without severe dendrite extrusion and electric disconnection. Its high lithiophilicity is expected to trigger a desired space charge effect in the SEI with enhanced charge-transfer ability, which leads to significant reduction of both the nucleation (17.5 mV at 1 mA cm-2) and plateau overpotentials (70 mV at 3 mA cm-2) during Li plating and stripping. This interposition of a defect structure also endows Li/Cu cells with extended cycling reversibility over 400 cycles and a highly stable Coulombic efficiency of 99% at 3 mA cm-2. The interconnection preservation of the Li plating network modulated by the C-N interphase guarantees a high capacity retention of LiFePO4-based LMBs. The advantage of N-extraction from C3N4 is comprehensively discussed in combination with the results based on g-C3N4 decoration.

Design of gel structures in water and oil phases for improved delivery of bioactive food ingredients.

Gels are viscoelastic systems built up with a liquid phase entrapped in a three-dimensional network, which can behave as carriers for bioactive food ingredients. Many attempts have been made to design gel structures in the water phase (hydrogels, emulsion gels, bigels) or oil phase (organogels, bigels) in order to improve their delivery performances. Hydrogels are originated from proteins or polysaccharides, which are suitable for the delivery of hydrophilic ingredients. Organogels are mainly built up with the self-assembling of gelator molecules in the oil phase, and they offer good carriers for lipophilic ingredients. Emulsion gels and bigels, containing both aqueous and oil domains, can provide accommodations for lipophilic and hydrophilic ingredients simultaneously. Gel structures (e.g. rheology, texture, water holding capacity, swelling ratio) can be modulated by choosing different gelators, modifying gelation techniques, and the involvement of other ingredients (e.g. oils, emulsifiers, minerals, acids), which then alter the diffusion and release of the bioactive ingredients incorporated. Various studies have proved that gel-based delivery systems are able to improve the stability and bioavailability of many bioactive food ingredients. This review provides a state-to-art overview of different gel-based delivery systems, highlighting the significance of structure-functionality relationship, to provide advanced knowledge for the design of novel functional foods.

Effect of the Solid Fat Content on Properties of Emulsion Gels and Stability of ß-Carotene.

Whey-protein-isolate-based emulsion gels were prepared through a cold-set gelation process, and the effect of the solid fat (coconut oil) content in the oil phase on gel properties and ß-carotene stability was investigated. An increase in solid fat content (0, 20, 50, 80, and 100% of the oil phase) resulted in a smaller droplet size, higher viscosity, and improved creaming stability of the emulsions. When glucono-δ-lactone was added to initiate gelation, a higher solid fat content contributed to an earlier onset of gelation and a higher storage modulus of the gels. Textural analysis indicated that the increase in the solid fat content allowed for an increase in fracture stress and Young's modulus of the emulsion gels. Microscopic observation revealed that emulsions containing a higher solid fat content formed gels with a denser and more uniform particulate network structure. The stability of ß-carotene against thermal treatment (55 °C for 12 days) and ultraviolet light exposure (8 h) was determined. The results suggested that the solidification of the oil phase can improve the stability of ß-carotene, and gels with higher hardness were capable of retaining more ß-carotene after the treatments. These findings indicated that emulsion gels with a solidified oil phase could be potential delivery systems for lipophilic bioactive compounds.

The Effects of Music Therapy on Cognition, Psychiatric Symptoms, and Activities of Daily Living in Patients with Alzheimer's Disease.

BACKGROUND: Alzheimer's disease (AD) is the most common type of dementia, affecting millions of older people worldwide. However, pharmacological therapies have not achieved desirable clinical efficacy in the past decades. Non-pharmacological therapies have been receiving increased attention to treat dementia in recent years. OBJECTIVE: This study explores the effects of music therapy on cognitive function and mental wellbeing of patients with AD. METHODS: A total number of 298 AD patients with mild, moderate, or severe dementia participated in the study. The participants with each grade of severity were randomly divided into three groups, which were a singing group, a lyric reading group, and a control group. These three groups received different interventions for three months. All participants underwent a series of tests on cognitive functions, neuropsychological symptoms, and activities of daily living at baseline, three months, and six months. RESULTS: The analysis shows that music therapy is more effective for improving verbal fluency and for alleviating the psychiatric symptoms and caregiver distress than lyrics reading in patients with AD. Stratified analysis shows that music therapy is effective for enhancing memory and language ability in patients with mild AD and reducing the psychiatric symptoms and caregiver distress in patients with moderate or severe AD. However, no significant effect was found for activities of daily living in patients with mild, moderate, or severe AD. CONCLUSION: This study suggests that music therapy is effective in enhancing cognitive function and mental wellbeing and can be recommended as an alternative approach to manage AD associated symptoms.