Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile

The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.

Multisensory mechanisms of gait and balance in Parkinson’s disease:an integrative review

Understanding the neural underpinning of human gait and balance is one of the most pertinent challenges for 21st-century translational neuroscience due to the profound impact that falls and mobility disturbances have on our aging population.Posture and gait control does not happen automatically,as previously believed,but rather requires continuous involvement of central nervous mechanisms.To effectively exert control over the body,the brain must integrate multiple streams of sensory information,including visual,vestibular,and somatosensory signals.The mechanisms which underpin the integration of these multisensory signals are the principal topic of the present work.Existing multisensory integration theories focus on how failure of cognitive processes thought to be involved in multisensory integration leads to falls in older adults.Insufficient emphasis,however,has been placed on specific contributions of individual sensory modalities to multisensory integration processes and cross-modal interactions that occur between the sensory modalities in relation to gait and balance.In the present work,we review the contributions of somatosensory,visual,and vestibular modalities,along with their multisensory intersections to gait and balance in older adults and patients with Parkinson’s disease.We also review evidence of vestibular contributions to multisensory temporal binding windows,previously shown to be highly pertinent to fall risk in older adults.Lastly,we relate multisensory vestibular mechanisms to potential neural substrates,both at the level of neurobiology(concerning positron emission tomography imaging)and at the level of electrophysiology(concerning electroencephalography).We hope that this integrative review,drawing influence across multiple subdisciplines of neuroscience,paves the way for novel research directions and therapeutic neuromodulatory approaches,to improve the lives of older adults and patients with neurodegenerative diseases.

Effects of different N sources on growth, nutrient uptake and ionic balance of Larlix gmelini seedlings

The effect of different sources and levels of N on dry matter production, nutrient uptake and ionic balance ofLarlix gmelini was studied. The results showed that the growth of the plants fertilized with ammonium was not as good as the control treatment. The growth of the plants fertilized with ammonium nitrate did not differ significantly from that in control or nitrate treatment, but was better than that in the ammonium treatment. Total cation concentrations in shoots varied little with N level in the ammonium and ammonium nitrate treatments, while those in the shoot increased with N level in the nitrate treatment. The treatments had little effect on the anion concentrations in the shoot. In the roots, the concentrations of both cations and anions changed little except for SO4 2? and Ca2+. There existed a higher carboxylate production in the plants fertilized with nitrate. The ratio between the production of carboxylate and the production of organic N Δ(C-A)/ΔNorg was constant with N supply in the plants receiving nitrate, but obviously declined with N supply for ammonium-fed plants. Δ (C-A)/ΔNorg values were intermediate between those of the nitrate and the ammonium-fed plants as for the mixed N source.

Wetting sub-nanochannels via ionic hydration effect for improving charging dynamics

The ionic transport in sub-nanochannels plays a key role in energy storage,yet suffers from a high energy barrier.Wetting sub-nanochannels is crucial to accelerate ionic transport,but the introduction of water is challenging because of the hydrophobic extreme confinement.We propose wetting the channels by the exothermic hydration process of pre-intercalated ions,the effect of which varies distinctly with different ionic hydration structures and energies.Compared to the failed pre-intercalation of SO_(4)^(2-),HSO_(4)^(-) with weak hydration energy results in a marginal effect on the HOMO(Highest Occupied Molecular Orbital)level of water to avoid water splitting during the electrochemical intercalation.Meanwhile,the ability of water introduction is reserved by the initial incomplete dissociation state of HSO_(4)^(-),so the consequent exothermic reionization and hydration processes of the intercalated HSO_(4)^(-) promote the water introduction into sub-nanochannels,finally forming the stable confined water through hydrogen bonding with functional groups.The wetted channels exhibit a significantly enhanced ionic diffusion coef-ficient by~9.4 times.

An ionic liquid-assisted strategy for enhanced anticorrosion of low-energy PEO coatings on magnesium–lithium alloy

A low-energy plasma electrolytic oxidation(LePEO)technique is developed to simultaneously improve energy efficiency and anti-corrosion.Ionic liquids(1-butyl-3-methylimidazole tetrafluoroborate(BmimBF_(4)))as sustainable corrosion inhibitors are chosen to investigate the corrosion inhibition behavior of ionic liquid(ILs)during the LePEO process for LA91 magnesium-lithium(Mg-Li)alloy.Results show that the ionic liquid BmimBF_(4)participates in the LePEO coating formation process,causing an increment in coating thickness and surface roughness.The low conductivity of the ionic liquid is responsible for the voltage and breakdown voltage increases during the LePEO with IL process(LePEO-IL).After adding BmimBF_(4),corrosion current density decreases from 1.159×10^(−4)A·cm^(−2)to 8.143×10^(−6)A·cm^(−2).The impedance modulus increases to 1.048×10^(4)Ω·cm^(−2)and neutral salt spray remains intact for 24 h.The superior corrosion resistance of the LePEO coating assisted by ionic liquid could be mainly attributed to its compact and thick barrier layer and physical absorption of ionic liquid.The ionic liquid-assisted LePEO technique provides a promising approach to reducing energy consumption and improving film performance.

Phosphotungstic acid ionic liquid for efficient photocatalytic desulfurization:Synthesis,application and mechanism

An efficient mass transfer process is a critical factor for regulating catalytic activity in a photocatalytic desulfurization system.Herein,a phosphotungstic acid(HPW)active center is successfully composited with a quaternary ammonium phosphotungstate-based hexadecyltrimethylammonium chloride ionic liquid(CTAC-HPW)by the ion exchange method for the photocatalytic oxidative desulfurization of dibenzothiophene sulfide.The keggin structure of HPW and highly mass transfer performance of organic cations synergistically enhanced the photocatalytic activity towards the effective convertion of dibenzothiophene(DBT)with the excitation of visible light.The deep desulfurization(<10 mg·kg^(-1))is attained within 30 min,and well stability is demonstrated within 25 cycles.Moreover,the CTAC-HPW photocatalyst projects well selectivity to interference from coexisting compounds such as olefins and aromatic hydrocarbons and universality of dibenzothiophenes,for example,4-methyldibenzothiophene(4-MDBT)and 4,6-dimethyldibenzothiophene(4,6-DMDBT).Ultimately,a possible photocatalytic desulfurization mechanism is proposed according to the Gaschromatography-mass spectrometry(GC-MS),proving that the final product is the corresponding sulfone.The trapping experiment and electron spin resonance(ESR)analysis confirmed that h^(+)and,COOH played critical roles in the oxidation process.The work offers a practicable strategy for efficiently converting DBT to DBTO_(2) with added value.

Hybrid model for BOF oxygen blowing time prediction based on oxygen balance mechanism and deep neural network

The amount of oxygen blown into the converter is one of the key parameters for the control of the converter blowing process,which directly affects the tap-to-tap time of converter. In this study, a hybrid model based on oxygen balance mechanism (OBM) and deep neural network (DNN) was established for predicting oxygen blowing time in converter. A three-step method was utilized in the hybrid model. First, the oxygen consumption volume was predicted by the OBM model and DNN model, respectively. Second, a more accurate oxygen consumption volume was obtained by integrating the OBM model and DNN model. Finally, the converter oxygen blowing time was calculated according to the oxygen consumption volume and the oxygen supply intensity of each heat. The proposed hybrid model was verified using the actual data collected from an integrated steel plant in China, and compared with multiple linear regression model, OBM model, and neural network model including extreme learning machine, back propagation neural network, and DNN. The test results indicate that the hybrid model with a network structure of 3 hidden layer layers, 32-16-8 neurons per hidden layer, and 0.1 learning rate has the best prediction accuracy and stronger generalization ability compared with other models. The predicted hit ratio of oxygen consumption volume within the error±300 m^(3)is 96.67%;determination coefficient (R^(2)) and root mean square error (RMSE) are0.6984 and 150.03 m^(3), respectively. The oxygen blow time prediction hit ratio within the error±0.6 min is 89.50%;R2and RMSE are0.9486 and 0.3592 min, respectively. As a result, the proposed model can effectively predict the oxygen consumption volume and oxygen blowing time in the converter.

Ionic Liquid-Enhanced Assembly of Nanomaterials for Highly Stable Flexible Transparent Electrodes

The controlled assembly of nanomaterials has demon-strated significant potential in advancing technological devices.However,achieving highly efficient and low-loss assembly technique for nanomate-rials,enabling the creation of hierarchical structures with distinctive func-tionalities,remains a formidable challenge.Here,we present a method for nanomaterial assembly enhanced by ionic liquids,which enables the fabrication of highly stable,flexible,and transparent electrodes featuring an organized layered structure.The utilization of hydrophobic and non-volatile ionic liquids facilitates the production of stable interfaces with water,effectively preventing the sedimentation of 1D/2D nanomaterials assembled at the interface.Furthermore,the interfacially assembled nanomaterial monolayer exhibits an alternate self-climbing behavior,enabling layer-by-layer transfer and the formation of a well-ordered MXene-wrapped silver nanowire network film.The resulting composite film not only demonstrates exceptional photoelectric performance with a sheet resistance of 9.4Ωsq^(-1) and 93%transmittance,but also showcases remarkable environmental stability and mechanical flexibility.Particularly noteworthy is its application in transparent electromagnetic interference shielding materials and triboelectric nanogenerator devices.This research introduces an innovative approach to manufacture and tailor functional devices based on ordered nanomaterials.

Multistage Microstructured Ionic Skin for Real-Time Vital Signs Monitoring and Human-Machine Interaction

Skin-like electronics research aiming to mimic even surpass human-like specific tactile cognition by operating perception-to-cognition-to-feedback of stimulus to build intelligent cognition systems for certain imperceptible or inappreciable signals was so attractive.Herein,we constructed an all-in-one tri-modal pressure sensing wearable device to address the issue of power supply by integrating multistage microstructured ionic skin(MM i-skin)and thermoelectric self-power staffs,which exhibits high sensitivity simultaneously.The MM i-skin with multi-stage“interlocked”configurations achieved precise recognition of subtle signals,where the sensitivity reached up to 3.95 kPa^(−1),as well as response time of 46 ms,cyclic stability(over 1500 cycles),a wide detection range of 0–200 kPa.Furthermore,we developed the thermoelectricity nanogenerator,piezoelectricity nanogenerator,and piezocapacitive sensing as an integrated tri-modal pressure sensing,denoted as P-iskin,T-iskin,and C-iskin,respectively.This multifunctional ionic skin enables real-time monitoring of weak body signals,rehab guidance,and robotic motion recognition,demonstrating potential for Internet of things(IoT)applications involving the artificial intelligence-motivated sapiential healthcare Internet(SHI)and widely distributed human-machine interaction(HMI).

Ionic liquid derived electrocatalysts for electrochemical water splitting

Hydrogen production from electrochemical water splitting is a promising strategy to generate green energy,which requires the development of efficient and stable electrocatalysts for the hydrogen evolution reaction and the oxygen evolution reaction(HER and OER).Ionic liquids(ILs)or poly(ionic liquids)(PILs),containing heteroatoms,metal-based anions,and various structures,have been frequently involved as precursors to prepare electrocatalysts for water splitting.Moreover,ILs/PILs possess high conductivity,wide electrochemical windows,and high thermal and chemical stability,which can be directly applied in the electrocatalysis process with high durability.In this review,we focus on the studies of ILs/PILs-derived electrocatalysts for HER and OER,where ILs/PILs are applied as heteroatom dopants and metal precursors to prepare catalysts or are directly utilized as the electrocatalysts.Due to those attractive properties,IL/PIL-derived electrocatalysts exhibit excellent performance for electrochemical water splitting.All these accomplishments and developments are systematically summarized and thoughtfully discussed.Then,the overall perspectives for the current challenges and future developments of ILs/PILs-derived electrocatalysts are provided.

Preparation of a two-state mixture of ultracold fermionic atoms with balanced population subject to the unstable magnetic field

We report a novel method to prepare a mixture of ^(40)K Fermi gas having an equal population of the two ground magnetic spin states confined in an optical dipole trap,in the presence of an noisy quantization(magnetic)field.We realize the equal population mixture by applying a series of RF pulses.We observe the dependence of the population distribution between two spin states on the number of the applied RF pulses and find that the decoherence effects leading to the population fluctuations are overcome by the high number of RF pules.Our demonstrated technique can be potentially used in the precision measurement experiments with ultracold gases in noisy environments.

Enhancing CO_(2) transport with plasma-functionalized ionic liquid membranes

The ionic liquid(IL) 1-butyl-3-methylimidazolium tetrafluoroborate treated with radiofrequency plasma is proposed for functionalization and immobilization on polyethersulfone supports to form supported ionic liquid membranes for CO_(2) separation.The effects of treatment time and transmembrane pressure difference on CO_(2) permeance were evaluated.The best gas permeation performance was obtained with a treatment time of 10 min and the transmembrane pressure difference was 0.25 MPa.Characterization of the materials by Fourier transform infrared spectroscopy,x-ray photoelectron spectroscopy and nuclear magnetic resonance spectroscopy demonstrates that the IL is grafted with carboxyl groups and deprotonated through plasma treatment.A preliminary mechanism for the plasma treatment and facilitated transport of CO_(2)has been proposed on this basis.

Theoretical study of particle and energy balance equations in locally bounded plasmas

In this study,new particle and energy balance equations have been developed to predict the electron temperature and density in locally bounded plasmas.Classical particle and energy balance equations assume that all plasma within a reactor is completely confined only by the reactor walls.However,in industrial plasma reactors for semiconductor manufacturing,the plasma is partially confined by internal reactor structures.We predict the effect of the open boundary area(A′_(L,eff))and ion escape velocity(u_(i))on electron temperature and density by developing new particle and energy balance equations.Theoretically,we found a low ion escape velocity(u_(i)/u_(B)≈0.2)and high open boundary area(A′_(L,eff)/A_(T,eff)≈0.6)to result in an approximately 38%increase in electron density and an 8%decrease in electron temperature compared to values in a fully bounded reactor.Additionally,we suggest that the velocity of ions passing through the open boundary should exceedω_(pi)λ_(De)under the condition E^(2)_(0)?(Φ/λ_(De))^(2).

Melting points of ionic liquids:Review and evaluation

The melting points of ionic liquids(ILs)reported since 2020 were surveyed,collected,and reviewed,which were further combined with the previous data to provide a database with 3129 ILs ranging from 177.15 to 645.9 K in melting points.In addition,the factors that affect the melting point of ILs from macro,micro,and thermodynamic perspectives were summarized and analyzed.Then the development of the quantitative structure-property relationship(QSPR),group contribution method(GCM),and conductor-like screening model for realistic solvents(COSMO-RS)for predicting the melting points of ILs were reviewed and further analyzed.Combined with the evaluation together with the preliminary study conducted in this work,it shows that COSMO-RS is more promising and possible to further improve its performance,and a framework was thus proposed.

Multi-Model Approach for Assessing the Influence of Calibration Criteria on the Water Balance in Ouémé Basin

Hydrological models are very useful tools for evaluating water resources, and the hydroclimatic hazards associated with the water cycle. However, their calibration and validation require the use of performance criteria which choice is not straightforward. This paper aims to evaluate the influence of the performance criteria on water balance components and water extremes using two global rainfall-runoff models (HBV and GR4J) over the Ouémé watershed at the Bonou and Savè outlets. Three (3) Efficacy criteria (Nash, coefficient of determination, and KGE) were considered for calibration and validation. The results show that the Nash criterion provides a good assessment of the simulation of the different parts of the hydrograph. KGE is better for simulating peak flows and water balance elements than other efficiency criteria. This study could serve as a basis for the choice of performance criteria in hydrological modelling.

Ionic liquid-assisted preparation of hydroxyapatite and its catalytic performance for decarboxylation of itaconic acid

The synthesis of methacrylic acid from biomass-derived itaconic acid is a green route,for it can get rid of the dependence on fossil resource.In order to solve the problems on this route such as use of a preciousmetal catalyst and a corrosive homogeneous alkali,we prepared a series of hydroxyapatite catalysts by an ionic liquid-assisted hydrothermal method and evaluated their catalytic performance.The results showed that the ionic liquid[Bmim]BF_(4) can affect the crystal growth of hydroxyapatite,provide fluoride ion for fluorination of hydroxyapatite,and adjust the surface acidity and basicity,morphology,textural properties,crystallinity,and composition of hydroxyapatite.The[Bmim]BF4 dosage and hydrothermal temperature can affect the fluoride ion concentration in the hydrothermal system,thus changing the degree of fluoridation of hydroxyapatite.High fluoride-ion concentration can lead to the formation of CaF_(2) and thus significantly decrease the catalytic performance of hydroxyapatite.The hydrothermal time mainly affects the growth of hydroxyapatite crystals on the c axis,leading to different catalytic performance.The suitable conditions for the preparation of this fluoridized hydroxyapatite are as follows:a mass ratio of[Bmim]BF4 to calcium salt=0.2:1,a hydrothermal time of 12 h,and a hydrothermal temperature of 130℃.A maximal methacrylic acid yield of 54.7%was obtained using the fluoridized hydroxyapatite under relatively mild reaction conditions(250℃ and 2 MPa of N_(2))in the absence of a precious-metal catalyst and a corrosive homogeneous alkali.

A Review on Soft Ionic Touch Point Sensors

A touch sensor is an essential component in meeting the growing demand for human-machine interfaces.These sensors have been developed in wearable,attachable,and even implantable forms to acquire a wide range of information from humans.To be applied to the human body,sensors are required to be biocompatible and not restrict the natural movement of the body.Ionic materials are a promising candidate for soft touch sensors due to their outstanding properties,which include high stretchability,transparency,ionic conductivity,and biocompatibility.Here,this review discusses the unique features of soft ionic touch point sensors,focusing on the ionic material and its key role in the sensor.The touch sensing mechanisms include piezocapacitive,piezoresistive,surface capacitive,piezoelectric,and triboelectric and triboresistive sensing.This review analyzes the implementation hurdles and future research directions of the soft ionic touch sensors for their transformative potential.

Highly selective extraction of aromatics from aliphatics by using metal chloride-based ionic liquids

The separation of aromatics from aliphatics is essential for achieving maximum exploitation of oil resources in the petrochemical industry.In this study,a series of metal chloride-based ionic liquids were prepared and their performances in the separation of 1,2,3,4-tetrahydronaphthalene(tetralin)/dodecane and tetralin/decalin systems were studied.Among these ionic liquids,1-ethyl-3-methylimidazolium tetrachloroferrate([EMIM][FeCl_(4)])with the highest selectivity was used as the extractant.Density functional theory calculations showed that[EMIM][FeCl_(4)]interacted more strongly with tetralin than with dodecane and decalin.Energy decomposition analysis of[EMIM][FeCl_(4)]-tetralin indicated that electrostatics and dispersion played essential roles,and induction cannot be neglected.The van der Waals forces was a main effect in[EMIM][FeCl_(4)]-tetralin by independent gradient model analysis.The tetralin distribution coefficient and selectivity were 0.8 and 110,respectively,with 10%(mol)tetralin in the initial tetralin/dodecane system,and 0.67 and 19.5,respectively,with 10%(mol)tetralin in the initial tetralin/decalin system.The selectivity increased with decreasing alkyl chain length of the extractant.The influence of the extraction temperature,extractant dosage,and initial concentrations of the system components on the separation performance were studied.Recycling experiments showed that the regenerated[EMIM][FeCl_(4)]could be used repeatedly.

Hybrid data-driven and physics-based modeling for viscosity prediction of ionic liquids

Viscosity is one of the most important fundamental properties of fluids.However,accurate acquisition of viscosity for ionic liquids(ILs)remains a critical challenge.In this study,an approach integrating prior physical knowledge into the machine learning(ML)model was proposed to predict the viscosity reliably.The method was based on 16 quantum chemical descriptors determined from the first principles calculations and used as the input of the ML models to represent the size,structure,and interactions of the ILs.Three strategies based on the residuals of the COSMO-RS model were created as the output of ML,where the strategy directly using experimental data was also studied for comparison.The performance of six ML algorithms was compared in all strategies,and the CatBoost model was identified as the optimal one.The strategies employing the relative deviations were superior to that using the absolute deviation,and the relative ratio revealed the systematic prediction error of the COSMO-RS model.The CatBoost model based on the relative ratio achieved the highest prediction accuracy on the test set(R^(2)=0.9999,MAE=0.0325),reducing the average absolute relative deviation(AARD)in modeling from 52.45% to 1.54%.Features importance analysis indicated the average energy correction,solvation-free energy,and polarity moment were the key influencing the systematic deviation.

Effects of ionic liquids on the vapor-liquid equilibrium of 1,3,5-trioxane-water system at 101.3 kPa

Increasing the 1,3,5-trioxane(TOX) concentration in the equilibrated vapor phase of TOX-H_(2)O system has been recognized as a challenge for the azeotrope. Ionic liquids(ILs) were used to improve the relative volatility of TOX to H_(2)O and destroy the azeotrope in the TOX-H2O system. The vapor-liquid equilibrium of TOX-H2O system at 101.3 kPa was studied with the addition of 1-butyl-3-methylimidazolium hydrogen sulfate, 1-hexyl-3-methylimidazolium hydrogen sulfate and 1-butyl-3-methylimidazolium nitrate, respectively. The results showed that the volatility of TOX increased with the increase in IL dosage. And the volatility of water decreased with the increase in IL dosage. The relative volatility of TOX to H_(2)O was improved with the increase in ILs dosage. The azeotrope could be destroyed with an IL mole fraction of about 0.10. A non-random two-liquid(NRTL) model was successfully used to correlate the experimental data. The interaction parameters were obtained by fitting the experimental data with the model. The results indicated that a strong interaction existed between ILs and water. The strong interaction improved the volatility of TOX and inhibited the volatility of water, and then intensified the relative volatility of TOX to H_(2)O. The results showed that an ILs with strong polarity and hydrophilicity may be a potential additive to improve the TOX concentration in the equilibrated vapor phase.