Projected Wave Function Extrapolation Scheme to Accelerate Plane-Wave Hybrid Functional-Based Born-Oppenheimer Molecular Dynamics Simulations.

Born-Oppenheimer molecular dynamics (BOMD) simulations are of great interest for the dynamic properties of molecular and solid systems. However, BOMD simulations necessitate not only an extensive period of dynamical evolution but also costly self-consistent-field (SCF) electronic structure calculations, especially for hybrid functional-based BOMD (H-BOMD) simulations within plane-wave basis sets. Here, we propose an improved always stable predictor-corrector (ASPC) method for the wave function extrapolation to accelerate the plane-wave H-BOMD simulations, named projected ASPC (PASPC), yielding a wave function closer to the actual solution space and efficiently reducing the number of SCF iterations at each MD step.

Methyltrimethoxysilane (MTMS).

Methyltrimethoxysilane (MTMS) has been used as a coupling agent in thermoplastics and thermosetting resins, a cross-linker in silicone sealants, a water repellent component, and in silicone hard-coats for plastics. Acute studies in experimental animals showed a low order of toxicity for MTMS via oral, dermal, and inhalation routes. MTMS was slightly irritating to both eyes and skin in rabbits.

Restoring riparian habitats for benefits to biodiversity and human livelihoods: a systematic map protocol for riparian restoration approaches in the tropics.

Background: Riparian zones are vital transitional habitats that bridge the gap between terrestrial and aquatic ecosystems. They support elevated levels of biodiversity and provide an array of important regulatory and provisioning ecosystem services, of which, many are fundamentally important to human well-being, such as the maintenance of water quality and the mitigation of flood risk along waterways. Increasing anthropogenic pressures resulting from agricultural intensification, industry development and the expansion of infrastructure in tropical regions have led to the widespread degradation of riparian habitats resulting in biodiversity loss and decreased resilience to flooding and erosion.

Increasing the resolution of malaria early warning systems for use by local health actors.

Background: The increasing availability of electronic health system data and remotely-sensed environmental variables has led to the emergence of statistical models capable of producing malaria forecasts. Many of these models have been operationalized into malaria early warning systems (MEWSs), which provide predictions of malaria dynamics several months in advance at national and regional levels. However, MEWSs rarely produce predictions at the village-level, the operational scale of community health systems and the first point of contact for the majority of rural populations in malaria-endemic countries.

Peripheral nerve regeneration using a bioresorbable silk fibroin-based artificial nerve conduit fabricated via a novel freeze-thaw process.

While silk fibroin (SF) obtained from silkworm cocoons is expected to become a next-generation natural polymer, a fabrication method for SF-based artificial nerve conduits (SFCs) has not yet been established. Here, we report a bioresorbable SFC, fabricated using a novel freeze-thaw process, which ensures biosafety by avoiding any harmful chemical additives. The SFC demonstrated favorable biocompatibility (high hydrophilicity and porosity with a water content of > 90%), structural stability (stiffness, toughness, and elasticity), and biodegradability, making it an ideal candidate for nerve regeneration.

Design and mechanical analysis of a novel modular bionic earthworm robot with upright functionality.

With the escalating demand for exploration within confined spaces, bionic design methodologies have attracted considerable attention from researchers, primarily due to the intrinsic limitations of human access to hazardous environments. However, contemporary bionic robots primarily attain linear motion through the axial radial deformation of their body segments, thereby lacking the upright functionality that is characteristic of these organisms. In response to the limitations associated with current bionic earthworm robots concerning upright capability and stiffness modulation, we propose an innovative bionic robot that incorporates upright functionality and programmable stiffness.

Machine learning models for water safety enhancement.

Humans encounter both natural and artificial radiation sources, including cosmic rays, primordial radionuclides, and radiation generated by human activities. These radionuclides can infiltrate the human body through various pathways, potentially leading to cancer and genetic mutations. A study was conducted using random sampling to assess the concentrations of radioactive isotopes and heavy metals in mineral water from Iran, consumable at Arak City.

A moisture differential technique for extraction and maintenance of imported fire ant colonies under laboratory conditions.

Establishing and maintaining colonies of imported fire ants (IFA) (Hymenoptera: Formicidae) in the laboratory are crucial for research. Dehydration is one of the major mortality factors in IFA, and the ants tend to relocate from dry to moist places. In our laboratory, we developed a moisture differential technique to extract fire ant colonies from mound materials.

Analysis of the cardiotoxic and myorelaxant effects of camphor on fish of the Nile tilapia species (Oreochromis niloticus) (Linnaeus 1758).

The present study aimed to characterize the behavior and evaluate the electromyographic (EMG), electrocardiographic (ECG), and respiratory responses of Nile tilapia (Oreochromis niloticus) when exposed to different concentrations of Camphor (CPR) as a potential anaesthetic in immersion and recovery baths. The goal was to determine the impact of CPR on muscle, cardiac, and respiratory functions, and assess its suitability as an anesthetic for tilapia. Therefore, juvenile fish (38.

An artificial insurance framework for a hydrogen-based microgrid to detect the advanced cyberattack model.

Microgrid systems have evolved based on renewable energies including wind, solar, and hydrogen to make the satisfaction of loads far from the main grid more flexible and controllable using both island- and grid-connected modes. Albeit microgrids can gain beneficial results in cost and energy schedules once operating in grid-connected mode, such systems are vulnerable to malicious attacks from the viewpoint of cybersecurity. With this in mind, this paper explores a novel advanced attack model named the false transferred data injection (FTDI) attack aiming to manipulatively alter the power flowing from the microgrid to the upstream grid to raise voltage usability probability.

Study on the catalytic mechanism and water resistance of Cu-Mn-Sn catalyst for CO elimination.

CO in coal mine underground spaces can easily cause casualties among miners. The humidity in coal mines is relatively high, and traditional Cu-Mn catalysts are prone to deactivation. Compared to traditional Cu-Mn catalysts, doping with Sn enhances the activity and water resistance of Cu-Mn catalysts.

Biofabrication of zinc oxide nanoparticles using Moringa oleifera, characterization and statistical optimization for their application in crystal violet adsorption.

Crystal violet (Cry) is an essential textile dye belonging to the triphenylmethane group, that is widely used in the textile industry. It is also applied for paper printing and Gram staining. Previously, it was significant as a topical antiseptic due to its antibacterial, antifungal, and anthelmintic properties.

An Integrative lifecycle design approach based on carbon intensity for renewable-battery-consumer energy systems.

Driven by sustainable development goals and carbon neutrality worldwide, demands for both renewable energy and storage systems are constantly increasing. However, the lack of an appropriate approach without considering renewable intermittence and demand stochasticity will lead to capacity oversizing or undersizing. In this study, an optimal design approach is proposed for integrated photovoltaic-battery-consumer energy systems in the form of a m-kWp-kWh relationship in both centralized and distributed formats.

A two-stage model of the fuzzy analytic hierarchy process and the fuzzy synthetic evaluation technique to prioritize sustainable sanitation services under uncertainty.

In the context of the Sustainable Development Goals (SDGs), which strive to ensure comprehensive access to fundamental water, sanitation, and hygiene (WASH) services, it is extremely imperative to prioritize communities in need and still disadvantaged. Moreover, tackling the worldwide sanitation crisis entails advancing the development of productive and sustainable sanitation systems and infrastructure. Sanitation planning is a multidimensional exercise encompassing multiple dimensions, stakeholders, and strategies, typically with conflicting objectives.

Impact of high pressure impregnation and air drying on the quality of Dosidicus gigas slices.

Humboldt squid (Dosidicus gigas) is the most abundant cephalopod in the fishing industry, and its high nutritional and organoleptic properties make it a go-to food product for consumers. Therefore, developing new processing techniques seems imperative to minimize quality deterioration and provide products with appropriate characteristics. The study aimed to determine the effect of high-pressure impregnation (HPI) pretreatment on hot air-drying kinetics and the quality of Humboldt squid slices.

Identifying falsified COVID-19 vaccines by analysing vaccine vial label and excipient profiles using MALDI-ToF mass spectrometry.

The rapid development and worldwide distribution of COVID-19 vaccines is a remarkable achievement of biomedical research and logistical implementation. However, these developments are associated with the risk of a surge of substandard and falsified (SF) vaccines, as illustrated by the 184 incidents with SF and diverted COVID-19 vaccines which have been reported during the pandemic in 48 countries, with a paucity of methods for their detection in supply chains. In this context, matrix-assisted laser desorption ionisation-time of flight (MALDI-ToF) mass spectrometry (MS) is globally available for fast and accurate analysis of bacteria in patient samples, offering a potentially accessible solution to identify SF vaccines.

Enhanced multifaceted model for plasmon-driven Schottky solar cells with integrated thermal effects.

This paper explores the development of an opto-thermal-electrical model for plasmonic Schottky solar cells (PSSCs) using a comprehensive multiphysics approach. We simulated the optical properties, power conversion efficiencies, and energy yield of PSSCs with varying nanoparticle (NP) configurations and sizes. Our spectral analysis focused on the absorption characteristics of these solar cells, examining systems sized 3 × 3, 5 × 5, and 7  × 7, with NP radii ranging from 10 to 150 nm.

Condensate droplet roaming on nanostructured superhydrophobic surfaces.

Jumping of coalescing condensate droplets from superhydrophobic surfaces is an interesting phenomenon which yields marked heat transfer enhancement over the more explored gravity-driven droplet removal mode in surface condensation, a phase change process of central interest to applications ranging from energy to water harvesting. However, when condensate microdroplets coalesce, they can also spontaneously propel themselves omnidirectionally on the surface independent of gravity and grow by feeding from droplets they sweep along the way. Here we observe and explain the physics behind this phenomenon of roaming of coalescing condensate microdroplets on solely nanostructured superhydrophobic surfaces, where the microdroplets are orders of magnitude larger than the underlaying surface nanotexture.

Global water gaps under future warming levels.

Understanding the impacts of climate change on water resources is crucial for developing effective adaptation strategies. We quantify "water gaps", or unsustainable water use - the shortfall where water demand exceeds supply, resulting in scarcity. We quantify baseline and future water gaps using a multi-model analysis that incorporates two plausible future warming scenarios.

Downscaled gridded global dataset for gross domestic product (GDP) per capita PPP over 1990-2022.

We present a comprehensive gridded GDP per capita dataset downscaled to the admin 2 level (43,501 units) covering 1990-2022. It updates existing outdated datasets, which use reported subnational data only up to 2010. Our dataset, which is based on reported subnational GDP per capita data from 89 countries and 2,708 administrative units, employs various novel methods for extrapolation and downscaling.

Versatile nitrate-respiring heterotrophs are previously concealed contributors to sulfur cycle.

Heterotrophic denitrifiers play crucial roles in global carbon and nitrogen cycling. However, their inability to oxidize sulfide renders them vulnerable to this toxic molecule, which inhibits the key enzymatic reaction responsible for reducing nitrous oxide (NO), thereby raising greenhouse gas emissions. Here, we applied microcosm incubations, community-isotope-corrected DNA stable-isotope probing, and metagenomics to characterize a cohort of heterotrophic denitrifiers in estuarine sediments that thrive by coupling sulfur oxidation with denitrification through chemolithoheterotrophic metabolism.

Atmospheric wind energization of ocean weather.

Ocean weather comprises vortical and straining mesoscale motions, which play fundamentally different roles in the ocean circulation and climate system. Vorticity determines the movement of major ocean currents and gyres. Strain contributes to frontogenesis and the deformation of water masses, driving much of the mixing and vertical transport in the upper ocean.

Impact of operating parameters on the electrooxidation of methylene blue and ciprofloxacin: a comprehensive analysis and degradation pathway.

In recent decades, freshwater bodies have experienced significant stress due to the excessive disposal of dyes from textile industries and waste antibiotic discharges from pharmaceutical industries. The continuous disposal of these substances may harm the natural ecosystem and generate antibiotic resistance in living organisms. Conventional treatment facilities are inadequate in treating these contaminants effectively, leading to a focused interest in advanced technologies, such as electrooxidation.

The microplastic menace: a critical review of its impact on marine photoautotrophs and their environment.

Seaweeds contribute to the energy input in marine communities and affect the chemical makeup, species composition, nutrient availability, pH, and seawater oxygen levels. However, the annual introduction of 28.5 million tons of plastic waste into oceans makes up 85% of marine litter, which is expected to grow fourfold in the next 25 years, causing a rise in concern for human health and the environment.

Pesticide transformation products: a potential new source of interest for drinking water.

Pesticide transformation products (TPs) are frequently quantified in aquatic systems, including surface and groundwater. They often present higher polarity than parent compounds, are less volatile and less biodegradable and are therefore more mobile and persistent. These properties make them compounds of main interest in water resources and drinking water.