Primary Interaction Research Articles

Molecular Dynamic Simulation of the Interaction of a Deep Eutectic Solvent Based on Tetraethylammonium Bromide with La3+ in Acidic Media

In recent years, noticeable progress has been made in the development of alternative extraction systems characterized by greater sustainability. In this context, deep eutectic solvents (DESs) have emerged as a promising alternative to the conventional solvents commonly used in metal extraction. This work focuses on investigating the extraction of lanthanum in an aqueous solution of sulfuric acid using a deep eutectic solvent, employing molecular dynamics simulations (MD). The structural characteristics of the solvent and its interactions with the components of the aqueous solution are explored. In this study, tetraethylammonium bromide (TEABr) is combined with ethylene glycol (EG) to form a DES, in which sodium cyanide (NaCN) is subsequently solubilized. According to the results obtained from the MD simulation, the primary interactions in the DESs are established through hydrogen bonds between the bromine and the hydrogens of the methyl group of tetraethylammonium at 3.5 Å, as well as between the bromine and the hydrogens of the methylene group of ethylene glycol at 3.5 Å. Similarly, the main interactions between the binary DES and sodium cyanide occur through the hydrogens of the hydroxyl group of EG and the carbon of cyanide at 1.7 Å, and between the oxygen of the hydroxyl group of EG and the sodium at 2.5 Å. In the acidic solution, the primary interaction is highlighted between the lanthanum ion and the oxygen of the bisulfate at 2.8 Å. Additionally, it is observed that the interaction between the DES and the aqueous solution occurs between the lanthanum and the oxygen of the hydroxyl group of EG, as well as between the lanthanum and the carbon of cyanide at 4.4 Å. It is important to note that, when increasing the temperature from 25 to 80 °C, the interaction distance between the lanthanum and the carbon of cyanide decreases to 2.4 Å, suggesting a possible correlation with the increase in lanthanum extraction, as experimentally observed. Overall, this study underscores the importance of considering the fundamental structural interactions of the DES with the lanthanum acid solution, providing an essential theoretical basis for future experimental investigations.

Self-assembled polysilane artificial solid electrolyte interphase layer towards highly reversible zinc electrochemistry

Commercial applications of aqueous Zn batteries primarily encounter challenges related to surface corrosion and dendrite formation. In this study, a hydrophobic polysilane layer functionalized with −CF3 groups (CF3-PSiOX) is tailored for Zn anode through a two-step process involving self-assembly and condensation. The CF3-PSiOX layer functions as a protective barrier, effectively isolating water and inhibiting corrosion. Moreover, the primary interactions between −CF3 and Zn2+ guides the diffusion and deposition processes of Zn2+ while optimizing the de-solvation process, ultimately resulting in dendrite inhibition. Hence, cells with CF3-PSiOX layer boasts a high Coulombic efficiency (∼99.8 % after 1500 cycles), a long lifespan (over 2400 h), and optimized capacity retention (73.3 % over 1000 cycles). The self-assembled polysilane layer with customizable groups offers a novel approach for tuning the interface properties of Zn anodes and establishes a general principle for interface adjustment applicable to alternative metallic electrodes.

Synergism of primary and secondary interactions in a crystalline hydrogen peroxide complex with tin

Despite the significance of H2O2-metal adducts in catalysis, materials science and biotechnology, the nature of the interactions between H2O2 and metal cations remains elusive and debatable. This is primarily due to the extremely weak coordinating ability of H2O2, which poses challenges in characterizing and understanding the specific nature of these interactions. Herein, we present an approach to obtain H2O2–metal complexes that employs neat H2O2 as both solvent and ligand. SnCl4 effectively binds H2O2, forming a SnCl4(H2O2)2 complex, as confirmed by 119Sn and 17O NMR spectroscopy. Crystalline adducts, SnCl4(H2O2)2·H2O2·18-crown-6 and 2[SnCl4(H2O2)(H2O)]·18-crown-6, are isolated and characterized by X-ray diffraction, providing the complete characterization of the hydrogen bonding of H2O2 ligands including geometric parameters and energy values. DFT analysis reveals the synergy between a coordinative bond of H2O2 with metal cation and its hydrogen bonding with a second coordination sphere. This synergism of primary and secondary interactions might be a key to understanding H2O2 reactivity in biological systems.

Deciphering the interactions between altertoxins and glutenin based on molecular dynamic simulation: inspiration from detection.

Mycotoxin contamination of food has been gaining increasing attention. Hidden mycotoxins that interact with biological macromolecules in food could make the detection of mycotoxins less accurate, potentially leading to the underestimation of the total exposure risk. Interactions of the mycotoxins alternariol (AOH) and alternariol monomethyl ether (AME) with high-molecular glutenin were explored in this study. The recovery rates of AOH and AME (1, 2, and 10 μg kg-1) in three types of grains (rice, corn, and wheat) were relatively low. Molecular dynamics (MD) simulations indicated that AOH and AME bound to glutenin spontaneously. Hydrogen bonds and π-π stacking were the primary interaction forces at the binding sites. Alternariol with one additional hydroxyl group exhibited stronger binding affinity to glutenin than AME when analyzing average local ionization energy. The average interaction energy between AOH and glutenin was -80.68 KJ mol-1, whereas that of AME was -67.11 KJ mol-1. This study revealed the mechanisms of the interactions between AOH (or AME) and high-molecular glutenin using MD and molecular docking. This could be useful in the development of effective methods to detect pollution levels. These results could also play an important role in the evaluation of the toxicological properties of bound altertoxins. © 2024 Society of Chemical Industry.

Effect of Oat Beta-Glucan on Physicochemical Properties and Digestibility of Fava Bean Starch.

The current research examined the impact of different concentrations of oat beta-glucan (OG) on the in vitro digestibility of fava bean starch (FS). Our pasting analysis demonstrated that OG effectively decreased the viscosity and regrowth of FS, suppressing its in situ regrowth while enhancing the in vitro pasting temperature. Moreover, OG markedly diminished amylose leaching and minimized the particle size of the pasted starch. Rheological and textural evaluations demonstrated that OG markedly diminished the viscoelasticity of the starch and softened the gel strength of the composite system. Structural analysis revealed that hydrogen bonding is the primary interaction in the FS-OG system, indicating that OG interacts with amylose through hydrogen bonding, thereby delaying starch pasting and enhancing the gelatinization characteristics of FS gels. Notably, the incorporation of OG resulted in a reduction in the levels of rapidly digestible starch (RDS) and slowly digestible starch (SDS) in FS, accompanied by a notable increase in resistant starch (RS) content, from 21.30% to 31.82%. This study offers crucial insights for the application of OG in starch-based functional foods.

Enzymatic Fructosylation of Phenolic Compounds: A New Alternative for the Development of Antidiabetic Drugs.

Enzymatic fructosylation has emerged as a strategy to enhance the hydrophilicity of polyphenols by introducing sugar moieties, leading to the development of phenolic glycosides, which exhibit improved solubility, stability, and biological activities compared to their non-glycosylated forms. This study provides a detailed analysis of the interactions between five phenolic fructosides (4MFPh, MFF, DFPh, MFPh, and MFPu) and twelve proteins (11β-HS1, CRP, DPPIV, IRS, PPAR-γ, GK, AMPK, IR, GFAT, IL-1ß, IL-6, and TNF-α) associated with the pathogenesis of T2DM. The strongest interactions were observed for phlorizin fructosides (DFPh) with IR (-16.8 kcal/mol) and GFAT (-16.9 kcal/mol). MFPh with 11β-HS1 (-13.99 kcal/mol) and GFAT (-12.55 kcal/mol). 4MFPh with GFAT (-11.79 kcal/mol) and IR (-12.11 kcal/mol). MFF with AMPK (-9.10 kcal/mol) and PPAR- γ (-9.71 kcal/mol), followed by puerarin and ferulic acid monofructosides. The fructoside group showed lower free energy binding values than the controls, metformin and sitagliptin. Hydrogen bonding (HB) was identified as the primary interaction mechanism, with specific polar amino acids such as serin, glutamine, glutamic acid, threonine, aspartic acid, and lysine identified as key contributors. ADMET results indicated favorable absorption and distribution characteristics of the fructosides. These findings provide valuable information for further exploration of phenolic fructosides as potential therapeutic agents for T2DM.

Uloga Facebooka u promjenama obrazaca interpersonalne komunikacije i poimanju romantičnih odnosa

Digital technology in mass media provides a new way of transmitting information, but often does not deliver the veracity and emotional depth of information as direct human interaction does. Apart from the convergence offered by the media, information discernment through one of the digital or mass communication channels remains inferior to direct human communication. The question arises as to how social internet platforms affect relationships between women and men and the value and emotional structure of these relationships. Despite numerous studies that have dealt with the influence of social networks on the quality of communication and life of children and young people, it is evident that the question of the influence of social networks on gender relations is often neglected or considered less important. The purpose of this research was to examine the public’s perception of the alienating effects of Facebook in the area of primordial and primary social interaction between women and men as a previous communication to all other forms and types of communication. The results showed that the majority of respondents do not support the use of social networks for sexual acquaintances or emotional relationships, considering virtual communication as an insufficient substitute for real emotional contacts, which include non-verbal signs of attraction, and do not perceive them as a suitable means for engaging in emotional or erotic experiences. Although most do not consider them a threat to stable emotional relationships, they are a threat to the spiritual component and dignity of the partner and are perceived as an foundation for sexual adventures, trips and fraud.

De novo DNA-based catch bonds.

All primary chemical interactions weaken under mechanical stress, which imposes fundamental mechanical limits on the materials constructed from them. Biological materials combine plasticity with strength, for which nature has evolved a unique solution-catch bonds, supramolecular interactions that strengthen under tension. Biological catch bonds use force-gated conformational switches to convert weak bonds into strong ones. So far, catch bonds remain exclusive to nature, leaving their potential as mechanoadaptive elements in synthetic systems untapped. Here we report the design and realization of artificial catch bonds. Starting from a minimal set of thermodynamic design requirements, we created a molecular motif capable of catch bonding. It consists of a DNA duplex featuring a cryptic domain that unfolds under tension to strengthen the interaction. We show that these catch bonds recreate force-enhanced rolling adhesion, a hallmark feature of biological catch bonds in bacteria and leukocytes. This Article introduces catch bonds into the synthetic domain, and could lead to the creation of artificial catch-bonded materials.

MODIFICATION OF SODIUM HUMATE WITH ALUMINUM DIHYDROPHOSPHATE DEPENDING ON TIME AND THE RATIO OF SOLID AND LIQUID PHASES

Due to their high chemical activity, humic compounds participate in various reactions. A large number of functional groups opens up wide possibilities for the humic compounds chemical modification. Most studies on the modification of humic substances are focused on studying the structure of humic substances, as well as on the factors influencing the completeness of the release of one humic substances fraction. The purpose of the work is to study the patterns of modification processes of sodium humate with aluminum dihydrogen phosphate, to determine the composition and properties of the resulting organomineral composite materials. Methods. Chemical analysis, infrared spectroscopy, X-ray analysis. Results and discussion. The composition and properties of organo-mineral composite materials obtained by conversion of sodium humate with aluminum dihydrogen phosphate have been determined. With an increase in the S:L ratio from 1:0.5 to 1:1.5, the yield of humic compounds increases from 15.62 to 21.92%, and the amount of phosphorus and nitrogen, on the contrary, the S:L=1:1.5 decreases, that is, the amount of phosphorus decreases from 37.51 to 32.19%, and the amount of nitrogen decreases from 1.78 to 1.11%. This is due to the improvement of diffusion conditions by reducing the medium viscosity and increasing the rate of primary components interaction. And the reduction in the amount of nitrogen occurs due to a decrease in ammonia consumption due to the humic substances neutralizing ability. Conclusion. It has been shown that the conversion of humic compounds with aluminum dihydrogen phosphate leads to a change in its composition and properties; the resulting products are enriched with phosphorus and nitrogen, and have good physicochemical and physicomechanical properties. After the macromolecules of humic compounds modification with aluminum dihydrogen phosphate, the number of oxygen-containing functional groups increases as a result of which the ion-exchange, complexing, sorption, detoxification and growth-stimulating properties is observed.

An analysis on the interactions between actors of the innovation ecosystem and incubators

This study underscores the significance of conducting research on innovation ecosystems, which are facilitated through the interaction between academia, industry, and government, commonly referred to as the "triple helix". Collaborative efforts among these stakeholders are vital for fostering coherent value propositions within the ecosystem. Additionally, the relevance of innovation habitats is emphasized, as they provide conducive environments for knowledge sharing and the emergence of new innovative companies. In this context, incubators play a crucial role in driving businesses during their early stages and facilitating knowledge sharing and support for entrepreneurship. However, despite its importance, there is still a lack of understanding regarding the interactions between actors in the innovation ecosystem and incubators, which is essential for the success of this innovation-driven environment. Therefore, this study aimed to analyze the primary interactions between business incubators and innovation ecosystem actors. To this end, a systematic literature review of the last ten years was carried out, resulting in 359 studies. Our findings revealed that incubators connect with the actors of the innovation ecosystem, mainly through support, network, and fomentation connections, in addition to listing the contributions of incubators in their respective innovation ecosystems. The interactions between incubators and innovation ecosystems are crucial for both to develop, highlighting that incubators must not act isolatedly from their innovation ecosystem, thus facilitating knowledge-sharing among the various participants.

A data-driven exploration of the complexity of the phosphorus-centered pnictogen bonds

Phosphorus-centered pnictogen bonds, similar to well-studied halogen bonds, play a vital role in molecular recognition and assembly. This study aims to explain how pnictogen bonds interact with other noncovalent interactions. A model system, phosphines (PH3), which is also present in phosphorus cycles and reduces planetary atmospheres, is examined. The investigation of the phosphorus trifluoride (PF3) molecule explores its substituent effects. To generate a broad spectrum of molecular configurations, a specially tailored protocol for sampling and optimisation was implemented. The configurations were refined to uncover primary interaction patterns, and a clustering algorithm revealed unique interaction patterns. This report presents the energy stability and distribution of all the clusters. Our findings verify the prevalent presence of pnictogen bonds, identified by their geometric characteristics and co-occurrence with hydrogen bonds, which show an almost linear correlation. Another significant discovery is the correlation between various energy decomposition elements, especially regarding the electrostatic energy and overall binding energy. These results are anticipated to significantly contribute towards our comprehension of non-covalent interactions among phosphorus-containing molecules and the formulation of empirical models having physical interpretations.

Dichotomous frequency-dependent phase synchrony in the sensorimotor network characterizes simplistic movement

It is hypothesized that disparate brain regions interact via synchronous activity to control behavior. The nature of these interconnected ensembles remains an area of active investigation, and particularly the role of high frequency synchronous activity in simplistic behavior is not well known. Using intracranial electroencephalography, we explored the spectral dynamics and network connectivity of sensorimotor cortical activity during a simple motor task in seven epilepsy patients. Confirming prior work, we see a “spectral tilt” (increased high-frequency (HF, 70–100 Hz) and decreased low-frequency (LF, 3–33 Hz) broadband oscillatory activity) in motor regions during movement compared to rest, as well as an increase in LF synchrony between these regions using time-resolved phase-locking. We then explored this phenomenon in high frequency and found a robust but opposite effect, where time-resolved HF broadband phase-locking significantly decreased during movement. This “connectivity tilt” (increased LF synchrony and decreased HF synchrony) displayed a graded anatomical dependency, with the most robust pattern occurring in primary sensorimotor cortical interactions and less robust pattern occurring in associative cortical interactions. Connectivity in theta (3–7 Hz) and high beta (23–27 Hz) range had the most prominent low frequency contribution during movement, with theta synchrony building gradually while high beta having the most prominent effect immediately following the cue. There was a relatively sharp, opposite transition point in both the spectral and connectivity tilt at approximately 35 Hz. These findings support the hypothesis that task-relevant high-frequency spectral activity is stochastic and that the decrease in high-frequency synchrony may facilitate enhanced low frequency phase coupling and interregional communication. Thus, the “connectivity tilt” may characterize behaviorally meaningful cortical interactions.

New channel to search for dark matter at Belle II

We propose a new “disappearing positron track” channel at Belle II to search for dark matter, in which a positron that is produced at the primary interaction vertex scatters with the electromagnetic calorimeter to produce dark matter particles. Such scatterings can occur via either annihilation with atomic electrons, or the bremsstrahlung process with target nuclei. The main backgrounds are due to photons and neutrons that are produced in the same scatterings and then escape detection. We require a large missing energy and further veto certain activities in the KLM detector to suppress such backgrounds. To illustrate the sensitivity of the new channel, we consider a new physics model where dark matter interacts with the standard model via a dark photon, which decays predominantly to dark matter; we find that our proposed channel can probe some currently unexplored parameter space, surpassing both the mono-photon channel at Belle II and the NA64 constraints.

A Causal Regulation Modeling Algorithm for Temporal Events with Application to Escherichia coli's Aerobic to Anaerobic Transition.

Time-series experiments are crucial for understanding the transient and dynamic nature of biological phenomena. These experiments, leveraging advanced classification and clustering algorithms, allow for a deep dive into the cellular processes. However, while these approaches effectively identify patterns and trends within data, they often need to improve in elucidating the causal mechanisms behind these changes. Building on this foundation, our study introduces a novel algorithm for temporal causal signaling modeling, integrating established knowledge networks with sequential gene expression data to elucidate signal transduction pathways over time. Focusing on Escherichia coli's (E. coli) aerobic to anaerobic transition (AAT), this research marks a significant leap in understanding the organism's metabolic shifts. By applying our algorithm to a comprehensive E. coli regulatory network and a time-series microarray dataset, we constructed the cross-time point core signaling and regulatory processes of E. coli's AAT. Through gene expression analysis, we validated the primary regulatory interactions governing this process. We identified a novel regulatory scheme wherein environmentally responsive genes, soxR and oxyR, activate fur, modulating the nitrogen metabolism regulators fnr and nac. This regulatory cascade controls the stress regulators ompR and lrhA, ultimately affecting the cell motility gene flhD, unveiling a novel regulatory axis that elucidates the complex regulatory dynamics during the AAT process. Our approach, merging empirical data with prior knowledge, represents a significant advance in modeling cellular signaling processes, offering a deeper understanding of microbial physiology and its applications in biotechnology.

Mechanism controlling groundwater chemistry in the hyper-arid basin with intermittent river flow: insights from long-term observations (2001–2023) in the lower Heihe River, Northwest China

The geochemical processes of groundwater in arid regions are generally influenced by both natural hydrological processes and human activities. However, impacts of water-rock interactions on groundwater recharge via hydrological processes, controlled by both intermittent river water flow and groundwater withdrawals, is still poorly understood. In this study, 327 groundwater chemistry datasets collected from the upper, middle (including Gobi and riparian zones), and lower regions of the Ejina Delta in Northwest China from 2001 to 2023 were analyzed. Our results revealed that the total dissolved solids (TDS) concentration of groundwater in Ejina Delta ranged from approximately 881.5 ± 331.6 mg/L in the upper regions to 1,953.6 ± 1,208.5 mg/L in the lower regions, with an increasing trend observed. Ecological water conveyance (EWC), recharging aquifer through intermittent river water flow, resulted in a decrease in TDS concentrations from 2001 to 2023 mainly in the upper region. While irrigation notably affected groundwater chemistry in the lower region, resulting in a substantial increase in groundwater salinity. Groundwater chemistry in the Middle Gobi region remained relatively stable over the study period. Generally, the hydrochemical composition shifted from the Na-Mg-SO4-HCO3 and Na-Mg-Ca-SO4-HCO3 types in the upper region to Na-Mg-SO4-HCO3 and Na-Mg-SO4-Cl types in the lower region, with Na-SO4-Cl predominant in the Middle Gobi. These shifts were likely be attributed to the interplay of water-rock interactions, coupled with evaporation-crystallization processes. Inverse modeling using PHREEQC revealed that in the upper-middle region, primary water-rock interactions involved calcite dissolution and the precipitation of dolomite, gypsum, halite, and sylvite salts, as well as cation exchange reactions (2NaX+Ca2+→CaX2+2Na+). In contrast, the hydrogeological system in the middle-lower region exhibited an opposite pattern of water-rock interactions. Overall, ecological water conveyance partially facilitated water-rock interactions during lateral groundwater flow, while irrigation disrupted the natural hydrogeochemical equilibrium, involving halite dissolution and opposite cation exchange reactions compared to other regions.

Mechanism of targeted adsorption and specific action of bone char on ionic organic pollutants: An analysis based on differences in physicochemical properties

Adsorption is a widely recognized and effective method for treating high-concentration organic industrial wastewater. Bone char (BC) is a promising adsorbent for removing ionic organic pollutants (IOPs) from printing and dyeing wastewater due to its advantageous adsorption properties. To analyze BC's targeted adsorption and specific action mechanism on IOPs, the author first elucidated the physicochemical properties of BC under different preparation conditions. Subsequently, the study compared the targeted adsorption efficacy of BC on various types and molecular structures of IOPs. Through correlation analysis, feature importance analysis, and consideration of the properties of the target substance, the study investigated the targeted adsorption laws of BC for IOPs. Lastly, for substances with specific adsorption characteristics, range analysis, structure–activity relationship analysis, and quantitative analysis of adsorption mechanisms were employed to elucidate the action mechanism of BC. The results indicate that the differences in physicochemical properties (especially CEC and pH) caused by the inorganic mineral components of BC and the number of conjugated double bonds in the molecular structure of IOPs are key factors determining the adsorption effect. Controlling BC's pore structure and electrical conductivity based on the aggregates' conjugated double bonds and particle size can improve adsorption outcomes. The hierarchy of preparation factors influencing the adsorption performance of BC is pyrolysis temperature > particle size > pyrolysis atmosphere. The adsorption of malachite green (MG) by BC primarily involves chemical reactions, including mineral complexation effect (52.38 %), electrostatic interaction (24.76 %), π-π interaction (8.15 %), metal ion exchange (8.12 %), and physical pore filling (6.59 %). It is speculated that the primary interaction mechanism between BC and MG is through cation-π bonds formed between metal cations dissociated from the inorganic mineral components of BC and MG, facilitated by strong electrostatic interaction. The findings offer a theoretical basis for the practical utilization of BC in adsorbing IOPs.

The effects of intra-detector Compton scatter on low-frequency DQE for photon-counting CT using edge-on-irradiated silicon detectors.

Edge-on-irradiated silicon detectors are currently being investigated for use in full-body photon-counting computed tomography (CT) applications. The low atomic number of silicon leads to a significant number of incident photons being Compton scattered in the detector, depositing a part of their energy and potentially being counted multiple times. Even though the physics of Compton scatter is well established, the effects of Compton interactions in the detector on image quality for an edge-on-irradiated silicon detector have still not been thoroughlyinvestigated. To investigate and explain effects of Compton scatter on low-frequency detective quantum efficiency (DQE) for photon-counting CT using edge-on-irradiated silicondetectors. We extend an existing Monte Carlo model of an edge-on-irradiated silicon detector with 60mm active absorption depth, previously used to evaluate spatial-frequency-based performance, to develop projection and image domain performance metrics for pure density and pure spectral imaging tasks with 30and 40cm water backgrounds. We show that the lowest energy threshold of the detector can be used as an effective discriminator of primary counts and cross-talk caused by Compton scatter. We study the developed metrics as functions of the lowest threshold energy for root-mean-square electronic noise levels of 0.8, 1.6, and 3.2keV, where the intermediate level 1.6keV corresponds to the noise level previously measured on a single sensor element in isolation. We also compare the performance of a modeled detector with 8, 4, and 2 optimized energy bins to a detector with 1-keV-widebins. In terms of low-frequency DQE for density imaging, there is a tradeoff between using a threshold low enough to capture Compton interactions and avoiding electronic noise counts. For 30cm water phantom, 4 energy bins, and a root-mean-square electronic noise of 0.8, 1.6, and 3.2keV, it is optimal to put the lowest energy threshold at 3, 6, and 1keV, which gives optimal projection-domain DQEs of 0.64, 0.59, and 0.52, respectively. Low-frequency DQE for spectral imaging also benefits from measuring Compton interactions with respective optimal thresholds of 12, 12, and 13keV. No large dependence on background thickness was observed. For the intermediate noise level (1.6keV), increasing the lowest threshold from 5 to 35keV increases the variance in a iodine basis image by 60%-62% (30cm phantom) and 67%-69% (40cm phantom), with 8 bins. Both spectral and density DQE are adversely affected by increasing the electronic noise level. Image-domain DQE exhibits similar qualitative behavior as projection-domainDQE. Compton interactions contribute significantly to the density imaging performance of edge-on-irradiated silicon detectors. With the studied detector topology, the benefit of counting primary Compton interactions outweighs the penalty of multiple counting at all lowest threshold energies. Compton interactions also contribute significantly to the spectral imaging performance for measured energies above10keV.

Comparative Analysis of the Hydrazine Interaction with Arylene Diimide Derivatives: Complementary Approach Using First Principles Calculation and Experimental Confirmation.

Suitable functional group-engineered π-conjugated aromatic dimides based on perylene (PDI) and naphthyl scaffolds (NDI) demonstrated excellent sensitivity toward different gaseous analytes. However, to date, no methodical analysis has been performed to rationalize molecular-level interactions in the context of optical transduction, which is essential for systematic performance optimization of NDI/PDI-based molecular sensors. Therefore, in this present work, NDI/PDI scaffolds have been designed with amino acid functional groups (alanine, ALA and glutamic acid, GLU) at the terminal positions, and we subsequently compared the efficacy of four different imide derivatives as model hosts for hydrazine adsorption. Specifically, the adsorption of hydrazine at different interaction sites has been thoroughly investigated using ab initio calculations, where the adsorption energy, charge transfer, and recovery time have been emphasized. Theoretical results exhibit that irrespective of host specification the COOH groups offer a primary interaction site for hydrazine through the hydrogen bonding interaction. The presence of more COOH groups and relatively stronger interaction with secondary edge oxygen ensure that GLU functional moieties are a superior choice over ALU for efficient hydrazine binding. The molecular energy spectrum analysis exhibits more favorable HOMO/LUMO gap variations after hydrazine interaction in the case of PDI derivatives irrespective to the nature of the amino acid residues. Therefore, by a combination of both factors, PDI-GLU has been identified as the most suitable host molecule for hydrazine among four derivatives. Finally, the key theoretical predictions has been later experimentally validated by analyzing UV-visible spectroscopy and NMR studies, wherein the mechanism of interaction has also been experimentally verified by EPR analysis and FT-IR studies.

Unraveling the Degradation Pathways in Deep Blue Phosphorescent OLEDs Depending on Charge Dynamics: Insights from Numerical Analysis and Magneto-Electroluminescence Characterization.

To analyze the lifetime difference based on the charge dynamics in the emitting layer (EML), we applied two electron transport layers (ETLs) with significantly different electron transporting characteristics to the same EML. Even with the same EML configuration, the device lifetime increased by approximately 4-fold, from 291 h to over 1000 h of LT50 (the time taken for the luminance to decrease to 50% of its initial value of 1000 cd/m2). Although trap/detrap of holes in the dopant molecules was observed through impedance spectroscopy, we found that the most significant difference in lifetime was caused by the quantity of electron current. Surprisingly, depending on the electron transporting layer, the primary bimolecular interaction in the EML (i.e., exciton-exciton, exciton-polaron interaction) dramatically changes even in the same EML configuration, which is theoretically analyzed by the numerical fitting of transient electroluminescence data and experimentally confirmed by magneto-electroluminescence (MEL) measurements. To the best of our knowledge, for the first time, the MEL measurements are demonstrated as a tool that can be utilized to intuitively discern the dominance of bimolecular interaction with respect to the operational stability of phosphorescent organic light-emitting diodes (PhOLEDs).

Model Touch Pointing and Detect Parkinson's Disease via a Mobile Game

Touch pointing is one of the primary interaction actions on mobile devices. In this research, we aim to (1) model touch pointing for people with Parkinson's Disease (PD), and (2) detect PD via touch pointing. We created a mobile game called MoleBuster in which a user performs a sequence of pointing actions. Our study with 40 participants shows that PD participants exhibited distinct pointing behavior. PD participants were much slower and had greater variances in movement time (MT), while their error rate was slightly lower than age-matched non-PD participants, indicating PD participants traded speed for accuracy. The nominal width Finger-Fitts law showed greater fitness than Fitts' law, suggesting this model should be adopted in lieu of Fitts' law to guide mobile interface design for PD users. We also proposed a CNN-Transformer-based neural network model to detect PD. Taking touch pointing data and comfort rating of finger movement as input, this model achieved an AUC of 0.97 and sensitivity of 0.95 in leave-one-user-out cross-validation. Overall, our research contributes models that reveal the temporal and spatial characteristics of touch pointing for PD users, and provide a new method (CNN-Transformer model) and a mobile game (MoleBuster) for convenient PD detection.