Charge screening

Ionic liquids (ILs) have wide and promising applications in fields such as chemical engineering, energy, and the environment. However, the melting points (MPs) of ILs are one of the most crucial properties affecting their applications. The MPs of ILs are affected by various factors, and tuning these in a laboratory is time-consuming and costly. Therefore, an accurate and efficient method is required to predict the desired MPs in the design of novel targeted ILs. In this study, three descriptor-based machine learning (DBML) models and eight graph neural network (GNN) models were proposed to predict the MPs of ILs...

Polylactic acid based spherical particles with three architectural variations (Isotropic (P1), Semi porous (P2), and Janus (P3)) were employed to encapsulate zero valent iron nanoparticles (ZVINPs), and their performance was extensively evaluated in our previous studies. However, little was known about their transportability through saturated porous media of varying grain size kept under varying ionic strength. In this particular study, we aimed to investigate the architectural effect of polymeric particles (P1-P3) on their mobility through the sand column of varying grain size in presence of mono, di, and tri-valent ions of varying concentrations (25-200 mM (millimoles))...

Multiphoton electron extraction spectroscopy (MEES) is an advanced analytical technique that has demonstrated exceptional sensitivity and specificity for detecting molecular traces on solid and liquid surfaces. Building upon the solid-state MEES foundations, this study introduces the first application of MEES in the gas phase (gas-phase MEES), specifically designed for quantitative detection of gas traces at sub-part per billion (sub-PPB) concentrations under ambient atmospheric conditions. Our experimental setup utilizes resonant multiphoton ionization processes using ns laser pulses under a high electrical field...

Imitating human neural networks via bio-inspired electronics advances human-machine interfaces (HMI), overcoming von Neumann limitations and enabling efficient, low-energy data processing in the big data era. However, single-contact mode HMIs have inherent limitations in terms of their capabilities and performances, such as constrained adaptability to dynamic environments, and reduced cognitive processing capabilities. Here, a dual-interactive-mode HMI system based on a triboelectric nanogenerator (TENG) and heterojunction synaptic transistor (HJST) is proposed for both contact and non-contact applications...

Viscosity, at the subcellular level, plays a crucial role as a physicochemical factor affecting microenvironment homeostasis. Abnormal changes in mitochondrial viscosity often lead to various diseases in the organism. Based on the twisted intramolecular charge transfer mechanism, four hemicyanine dye fluorescent probes ( HT-SA , HT-SA-S , HT-Bzh , and HT-NA ) were designed and synthesized for viscosity response. The single bond between the nitrogen-containing heterocycle and the carbon-carbon double in the structure of the probe bond served as the viscosity response site...

Emerging micropollutants, such as pharmaceuticals and microplastics (MPs), have become a pressing water environmental concern. The aim of this study is to synthesize chitosan sponges using graphene oxide (GO) and genipin (GP) for the removal of pharmaceuticals (diclofenac (DCF) and triclosan (TCS)) and MPs, verify their adsorption mechanisms, evaluate the effects of temperature, pH, and salinity on their adsorption capacities, and determine their reusability. The GO5 /CS/GP sponge exhibited a macroporous nature (porosity = 95%, density = 32...

INTRODUCTION: There has been a sharp climb in the Unites States' death rate among opioid and other substance abuse patients, as well as an increased prevalence in gun violence. We aimed to investigate the association between substance abuse and gun violence in a national sample of patients presenting to US emergency departments (EDs). METHODS: We queried the 2018-2019 Nationwide Emergency Department Sample for patients ≥18 years with substance abuse disorders (opioid and other) using International Classification of Diseases, 10th Revision, Clinical Modification codes...

Peptide-based self-assembled nanostructures are emerging vehicles for nutrient delivery and interface engineering. The present study screened eight β-lactoglobulin (β-Lg) derived peptides and found that two reducing peptides [EQSLVCQCLV (EV-10) and VCQCLVR (VR-7)] demonstrated pH-dependent reversible fibrilization. EV-10 formed fibrils at pH 2.0 but became unordered aggregates at pH 7.0. VR-7 showed the opposite trend. Both peptides could undergo repetitive transitions between fibrils and unordered aggregates during consecutive pH-cycling...

One new compound ( 3f-[(7' R ,8' R )-4,4'-dihydroxy-5-methoxy-2,7'-cycloligna-7-en-9-methoxycarbonyl, 9'-carbonyl- O -] - β - D-fructofuranosyl- ( 2 → 1 )- α - D-glucopyranoside) (Moltkiopsin A) (2) was isolated and identified from the extract of aerial parts of the wild Egyptian plant Moltkiopsis ciliata (Frossk.), family Boraginaceae, for the first time, along with two aryldihydronaphthalene lignans 3f→9':6f→9-[(7' R ,8' R )-4,4'- dihydroxy-3,3',5-trimethoxy-2,7'-cycloligna-7-en-9,9'-dicarbonyl]-6g-acetyl- α -D-gluco pyranosyl-( 1 → 2 ) - β -D-fructofuranoside (Trigonotin A) (1) which was reported for the first time from this plant species and a known compound 3f→9':6f→9-[(7' R ,8' R )-4,4'- dihydroxy-3,3',5-trimethoxy-2,7'-cycloligna-7-en-9,9'-dicarbonyl]- α -D-gluco pyranosyl - ( 1 → 2 )- β -D- fructofuranoside (Trigonotin C) (3) ...

High-voltage resistant quasi-solid-state polymer electrolytes (QSPEs) are promising for enhancing the energy density of lithium-metal batteries in practice. However, side reactions occurring at the interfaces between the anodes or cathodes and QSPEs considerably reduce the lifespan of high-voltage LMBs. In this study, a copolymer of vinyl ethylene carbonate (VEC) and poly(ethylene glycol) diacrylate (PEGDA) was used as the framework, with a cellulose membrane (CE) as the supporting layer. Based on density functional theory calculations, 1-butyl-1-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide (Pyr14 TFSI), an ionic liquid, was screened because of its lowest unoccupied molecular orbital energy level as a modifying agent for the in situ P(VEC x -EG y )/Pyr z /LiTFSI@CE QSPEs synthesis...

Novel eye-sensitive Ba3 Nb2 O2 F12 (H2 O)2 :Tb3+ green and Ba3 Nb2 O2 F12 (H2 O)2 :Mn4+ red oxyfluoride phosphors with extremely strong absorption in the UV region were designed and synthesized by simple co-precipitation strategy. Particularly, Tb3+ ions were doped in this matrix for the first time, which greatly improves their absorption efficiency in the near ultraviolet region (367 nm) and emits sharp green light (544 nm). In addition, the Ba3 Nb2 O2 F12 (H2 O)2 :Mn4+ red phosphors have strong zero phonon line (ZPL) emission at 625 nm, which is conducive to improving the sensitivity of human eye and color purity...

BACKGROUND: Artificial intelligence (AI) has emerged as a transformative force across the health sector and has garnered significant attention within sexual and reproductive health and rights (SRHR) due to polarizing views on its opportunities to advance care and the heightened risks and implications it brings to people's well-being and bodily autonomy. As the fields of AI and SRHR evolve, clarity is needed to bridge our understanding of how AI is being used within this historically politicized health area and raise visibility on the critical issues that can facilitate its responsible and meaningful use...

Capacitive deionization for selective separation of ions is rarely reported since it relies on the electrostatic attraction of oppositely charged ions with no capability to distinguish ions of different valent states. Using molecular dynamic simulation, a screening process identified a hybrid material known as AC/PTh, which consists of activated carbon with a thin layer of polythiophene (PTh) coating. By utilizing AC/PTh as electrode material implementing the short-circuit cycle (SCC) mode in flow-electrode capacitive deionization (FCDI), selective separation of mono-/divalent ions can be realized via precise control of dynamic adsorption and desorption of mono-/divalent ions at a particular surface...

Antimicrobial peptides (AMPs) have the potential to treat multidrug-resistant bacterial infections. Cathelicidins are a class of cationic antimicrobial peptides that are found in nearly all vertebrates. Herein, we determined the mature peptide region of Alligator sinensis cathelicidin by comparing its cathelicidin peptide sequence with those of other reptiles and designed nine peptide mutants based on the Alligator sinensis cathelicidin mature peptide. According to the antibacterial activity and cytotoxicity screening, the peptide AS-12W demonstrated broad-spectrum antibacterial activity and exhibited low erythrocyte hemolytic activity...

BACKGROUND: Given high rates of substance use among justice-involved youth, justice systems have attempted to monitor use through drug screening (DS) procedures. However, there is discretion in deciding who is screened for substance use, as not every youth who encounters the system is screened. The aim of the current study was to examine factors associated with selection for and results of oral DS among justice-involved youth assigned to probation to better inform potential DS policy...

The sensing sensitivity was improved for silver nanoparticles (AgNPs)-based colorimetric biosensors by using the most suitable salt to induce AgNPs aggregation. As for the salt composed of low-affinity anion and monovalent cation, the cation-dependent charge screening effect was the driving force for AgNPs aggregation. Apart from the charge screening effect, both the bridging of multivalent cation to the surface ligand of AgNP and the interaction between anion and Ag contributed to inducing AgNPs aggregation...

Superconducting phase transitions in two dimensions lie beyond the description of the Ginzburg-Landau symmetry-breaking paradigm for three-dimensional superconductors. They are Berezinskii-Kosterlitz-Thouless (BKT) transitions of paired-electron condensate driven by the unbinding of topological excitations, i.e. vortices. The recently discovered monolayers of layered high-transition-temperature ([Formula: see text]) cuprate superconductor Bi2 Sr2 CaCu2 O8+δ (Bi2212) meant that this 2D superconductor promised to be ideal for the study of unconventional superconductivity...

Molecular metal-nitrogen-carbon (M-N-C) catalysts with well-defined structures and metal-coordination environments exhibit distinct structural properties and excellent electrocatalytic performance, notably in the oxygen reduction reaction (ORR) for fuel cells. Metal-doped azaphthalocyanine (AzPc) catalysts, a variant of molecular M-N-Cs, can be structured with unique long stretching functional groups, which make them have a geometry far from a two-dimensional geometry when loaded onto a carbon substrate, similar to a "dancer" on a stage, and this significantly affects their ORR efficiency at different pH levels...

Cancer cell-killing by CD8+ T cells demands effective tumor antigen presentation by human leukocyte antigen class I (HLA-I) molecules. Screening and designing highly immunogenic neoantigens require quantitative computations to reliably predict HLA-peptide binding affinities. Here, with all-atom molecular dynamics (MD) simulations and free energy perturbation (FEP) methods, we design a collection of antigenic peptide candidates through in silico mutagenesis studies on immunogenic neoantigens, yielding enhanced binding affinities to HLA-B*44:02...

BACKGROUND: Healthy Lifestyle Centres (HLCs) are state-owned, free-of-charge facilities that screen for major noncommunicable disease risks and promote healthy lifestyles among adults older than 35 years in Sri Lanka. The key challenge to their effectiveness is their underutilisation. This study aimed to describe the underutilisation and determine the factors associated, as a precedent of a bigger project that designed and implemented an intervention for its improvement. METHODS: Data derived from a community-based cross-sectional study conducted among 1727 adults (aged 35 to 65 years) recruited using a multi-stage cluster sampling method from two districts (Gampaha and Kalutara) in Sri Lanka...