Liquid Behavior Research Articles

Simulation and Experimental Study of Two-Phase Gas–Liquid Behavior in Two-Dimensional Porous Medium Based on Lattice Boltzmann Method

Abstract Loop heat pipe is a passive two-phase heat transfer device. The key component of the loop heat pipe is the evaporator. In this study, the gas–liquid two-phase behavior inside a two-dimensional porous medium with a single-pore size and multi-pore size distributions was comparatively studied, both experimentally and numerically by the lattice Boltzmann method. With a constant heat flux applied to the evaporator's shell, the wick initially fills with saturated liquid, then undergoes evaporation with vapor invasion, and partially dries out with a gas–liquid interface. Due to the multi-pore size distribution in porous medium, vapor is more easily expelled from the wick. There is a significant difference gas–liquid interface inside the wick between the single-pore size wick and the multi-pore size wick, and the temperature of the evaporator's shell of the multi-pore size wick is 27.6% lower than that of the single-pore size wick. To validate the numerical results, two loop heat pipes were built, including monoporous wick and biporous wick, respectively. The experiment found that under high power, the performance of loop heat pipe with biporous wick is significantly better than that of loop heat pipe with monoporous wick. The temperature of the biporous wick is 9.79 K lower than that of the monoporous wick at 230 W. Experiments and simulations show that the porous medium with multi-pore has better performance.

Potential energy landscape formalism for quantum molecular liquids

The potential energy landscape (PEL) formalism is a powerful tool within statistical mechanics to study the thermodynamic properties of classical low-temperature liquids and glasses. Recently, the PEL formalism has been extended to liquids/glasses that obey quantum mechanics, but applications have been limited to atomistic model liquids. In this work, we extend the PEL formalism to liquid/glassy water using path-integral molecular dynamics (PIMD) simulations, where nuclear quantum effects (NQE) are included. Our PIMD simulations, based on the q-TIP4P/F water model, show that the PEL of quantum water is both Gaussian and anharmonic. Importantly, the ring-polymers associated to the O/H atoms in the PIMD simulations, collapse at the local minima of the PEL (inherent structures, IS) for both liquid and glassy states. This allows us to calculate, analytically, the IS vibrational density of states (IS-VDOS) of the ring-polymer system using the IS-VDOS of classical water (obtained from classical MD simulations). The role of NQE on the structural properties of liquid/glassy water at various pressures are discussed in detail. Overall, our results demonstrate that the PEL formalism can effectively describe the behavior of molecular liquids at low temperatures and in the glass states, regardless of whether the liquid/glass obeys classical or quantum mechanics.

Diffusion-thermo and thermo-diffusion of gravity-driven chemical reactive magneto-Casson fluid in vertical oscillatory porous media with inclined magnetic field: Finite Element Solution

An interest in enhancing heat transfer and industrial materials performance has propelled studies of diverse viscoelastic fluids with various conditions and geometries. Thus, this research examines the combined influences of diffusion-thermo and thermo-diffusion on the flow and thermal distribution characteristics of a gravity-driven chemically reacting magneto-Casson fluid in vertical oscillatory permeable media with an inclined magnetic field effect. The Casson liquid formulation is adopted for the liquid viscous behaviour, which is essential in different engineering and industrial usages. The formulated partial derivative model for the flow velocity, thermal, and reacting species is transformed via similarity variables into an invariant model and solved computationally via the Galerkin finite element method (GFEM). The results indicate that the inclined magnetic field impacts the fluid flow and heat distribution characteristics. The Soret and Dufour influences are critical in modifying the heat and species boundary layers, particularly in chemical reactions. Hence, the study offers perceptions into augmenting non-Newtonian fluids industrial processes with heat and mass transfer for chemical reactors, polymer processing, and oil recovery. Therefore, an inclusive study clarifies the interplay complexity between different physical phenomena governing the behaviour of hydromagnetic Casson fluids in porous oscillatory media is considered for dynamical heat transfer in engineered systems.

Dense Al2O3 coating performance and its corrosion properties in molten zinc for sink roll applications

Surface treatment for sink rolls in continuous galvanizing lines is an important issue due to the unfavorable environment of the molten zinc. This study investigated the corrosion behavior of high-velocity oxy liquid fuel (HVOLF) sprayed WC-12Co, Hybrid-LVOF sprayed Al2O3-TiO2, and Al2O3 coatings in molten zinc bath. All coated samples were tested in a zinc bath for 30 days and cross-sectioned to examine the microstructure and corrosion attack. The results were checked and compared. The results showed that the molten zinc reacts with coating material causing major destruction of HVOLF sprayed WC-12Co. Whereas Hybrid-LVOF sprayed dense Al2O3-TiO2 and Al2O3 coatings performed very well for longer exposure times of 30 days in a molten zinc bath environment. The structural integrity and no penetration of Zn into the coating were observed without any thickness reduction in both coatings. However, Zn accumulation was observed on the Al2O3-TiO2 coating surface and Zn reacted with TiO2 and form Zn2TiO4. Whereas no Zn reaction was taking place with Al2O3 coating. Further no stress has been generated in the Al2O3 coating. A very small amount of γ-Al2O3 is present which upon exposure converts to stable α-Al2O3. MECPL Jodhpur has developed a special process to solve this problem, and it could greatly improve the service life of a sink roll.

Combinatorial MD/QM studies to develop novel ionic liquid-based anticancer drug delivery systems with aminium derived from carbohydrates as cationic components

The main challenges in anticancer drug design include solubility in organic and aqueous phases, bioavailability, selective targeting of specific receptors, and low toxicity. Notably, solubility, bioavailability, and receptor-specific targeting are interconnected factors that significantly influence the therapeutic efficacy of anticancer drugs. The primary objective of this study is to design novel drug delivery systems based on ionic liquids. These systems incorporate structures such as N, N, N-trimethyl-2-(((2 S,3R,4 S,5 S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2 H-pyran-2-yl)oxy)ethan-1-aminium (GTA) and (2 S,3R,4 S,5 S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-N, N, N-trimethyltetrahydro-2 H-pyran-2-aminium (NTPA) derived from carbohydrates as cationic components, with anticancer drugs acting as anions. The goal is to investigate the effects of these novel pharmaceutical active ionic liquids on the interactions between the drugs and cell membranes. Additionally, this study examines changes in the solubility of anticancer drugs in both organic and aqueous phases after their conversion into ionic liquids. Molecular dynamics simulations (MD) and quantum mechanics calculations (QM) are employed to achieve these objectives. Known anticancer-candidate ionic liquid, such as 3-(2-((4-fluorophenyl)amino)-2-oxoethyl)-1-methyl-1 H-imidazol-3-ium-tetrafluoroborate, is considered as a reference point in our investigations. Furthermore, we aim to assess whether the direct attachment of the aminium group to the saccharide portion of the cations or the indirect attachment through a choline group significantly impacts the final properties of the designed anticancer ionic liquids. Another aim of this study is to demonstrate that QM studies need to be complemented by MD studies to provide insights into the behaviors of ionic liquids. Initially, we calculate the binding energies between cations and anions of all the ionic liquids at the B3LYP/6-311 + + G(d, p) level of theory. Subsequently, molecular dynamics simulations using GROMACS 5.2 are employed to obtain more precise information about these understudied ionic liquids. A combination of density functional theory (DFT) calculations and a solvation model based on density (SMD) is utilized to determine the solubility of free anticancer drugs and our active anticancer ionic liquids in various phases. We validate our findings by evaluating the interactions between the formulated ionic liquids and cell membranes using the DPPC model through combined MD simulations and docking procedures.

Influence of Solvent Dielectric Constant on the Complex Coacervation Phase Behavior of Polymerized Ionic Liquids.

Complex coacervation is an associative phase separation process of oppositely charged polyelectrolyte solutions, resulting in a coacervate phase enriched with charged polymers and a polymer-lean phase. To date, studies on the phase behavior of complex coacervation have been largely restricted to aqueous systems with relatively high dielectric constants due to the limited solubility of most polyelectrolytes, hindering the exploration of the effects of electrostatic interactions from differences in solvent permittivity. Herein, we prepare two symmetric but oppositely charged polymerized ionic liquids (PILs), consisting of poly[1-[2-acryloyloxyethyl]-3-butylimidazolium bis(trifluoromethane)sulfonimide] (PAT) and poly[1-ethyl-3-methylimidazolium 3-[[[(trifluoromethyl)sulfonyl]amino]sulfonyl]propyl acrylate] (PEA). Due to the delocalized ionic charges and their chemical structure similarity, both PAT and PEA are soluble in various organic solvents with a wide range of dielectric constants, ranging from 16.7 (hexafluoro-2-propanol (HFIP)) to 66.1 (propylene carbonate (PC)). Notably, no significant correlation is observed between the solvent dielectric constant and the phase diagram of the complex coacervation of PILs. Most organic solvents lead to similar phase diagrams and salt resistances regardless of their dielectric constants, except two protic solvents (HFIP and 2,2,2-trifluoroethanol (TFE)) showing significantly low salt resistances compared to the others. The low salt resistance in these protic solvents primarily arises from strong hydrogen bonding between PILs and solvents as evidenced by 1H NMR and small-angle neutron scattering (SANS) experiments. Our finding suggests that for the coacervation of PILs, particularly those with delocalized and weak charge interactions, entropy from the counterion release and polymer-solvent interaction χ parameter play a more important role than the electrostatic interactions of charged molecules, rendered by the dielectric constant of the solvent medium.

New alkoxyphenyl azomethine phenyl toluate liquid crystals

ABSTRACT A series of alkoxyphenyl azomethine phenyl toluates was synthesised and investigated for thermal and liquid crystalline behaviour. All the synthesised compounds were characterised using FT-IR, 1H NMR and 13C NMR spectroscopy. The materials demonstrated high thermal stability in thermogravimetric analysis (TGA), undergoing decomposition above 280°C. Mesomorphic properties were investigated using a combination of differential scanning calorimetry (DSC) and polarising optical microscopy (POM). All final compounds exhibited liquid-crystalline properties, displaying textures characteristic of calamitic liquid crystals. There was a tendency for lower homologs to display enantiotropic behaviour (N), while higher homologs exhibited dimesomorphic behaviour (N and SmC). The mesophases were confirmed through X-ray diffraction studies. A comparison with similar compounds revealed that interchanging the positions of methyl and alkoxy end groups influenced the nematic phase stabilities in lower homologues and led to a transition from SmA to SmC in higher homologues.

Managing Solvent Complexes to Amplify Ripening Process by Covalent Interaction Driving Force Under External Field for Perovskite Photovoltaic

AbstractUp to now, post‐annealing is most commonly used to post treat the perovskite film to accelerate the ripening process. Nonetheless, the top‐down crystallization mechanism impedes the efficient desolvation of solvent complexes. Thus, residual solvent complexes tend to accumulate at the bottom of the film during the ripening process and deteriorate the device. Here, a new strategy with unique concept is promoted to amplify ripening process of perovskite film, in which a nematic thermotropic liquid crystal (LC) molecular is introduced to facilitate the conversion of solvent complexes by utilizing the liquid crystalline behavior under external field. Upon the concurrent application of thermal and force fields, the covalent interaction between LC and solvent complexes generates a driving force, which promotes upward migration of solvent complexes, thereby facilitating their engagement in the ripening process. In addition, the driving force under external fields assists the flattening of grain boundary grooves. Therefore, film quality is improved efficiently with amplified ripening process and adequately handled buried interface. Based on the positive effects, the devices achieve a champion efficiency of 25.24%, and sustained ≈75% of its initial efficiency level even after undergoing a damp heat test (85 °C/85% RH) for 1400 h.

Evaluation of mixed micellization behavior of imipramine hydrochloride drug and an ionic liquid mixture using different techniques: Effect of urea solutions

Micellization and interfacial behaviors of an ionic liquid 1-hexadecyl-3-methylimidazolium chloride (HMICL-16) mixed with a drug imipramine hydrochloride (IMH) were investigated in aqueous and aquo-urea (250 and 500 mmol kg−1) solutions using tensiometry as a probe. The drastic decline in the critical micelle concentration (cmc) of the mixed system confirms strong interaction supported by the energetic parameters in the mixed micelle and mixed surface in aqueous and aquo-urea media. Density Functional Theory (DFT) has been employed for the optimization of the geometrical structures of the ionic liquid and the drug moieties as well as of their coordinated structures to quantify the interactions in the mixed system through the Frontier Molecular Orbital (FMO) approach. Urea remarkably influences hydrogen bonding conformation of the hydrophobic region by changing the dielectric constant of water. As compared to aqueous system, non-ideality in IMH + HMICL-16 in aquo-urea solvent (250 mmol kg−1) was found to be reduced and the extent of nonideality further decreases with increase in [urea] to 500 mmol kg−1. Using surface tension method different physio-chemical parameters (interaction parameter, composition of components, activity coefficient, thermodynamic parameters, etc.) have been determined and interpreted. Both micellization and adsorption of IHM are found to be spontaneous in all the media investigated as indicated by the negative values of the free energies of micellization (−17.82, −17.66, and −17.57 kJ mol−1 respectively in water, 250 mmol kg−1 urea, and 500 mmol kg−1 urea), and the free energies of adsorption (−40.06, −39.30, and −32.92 kJ mol−1 respectively in these media). The addition of HMICL-16 to IMH causes an increased spontaneity of both the micellization and adsorption processes. FTIR and UV–visible spectral techniques were employed to assess the interactions amongst IMH and HMICL-16. UV–visible study of IMH shows maximum absorption at a wavelength of 249 nm due to a π-π∗ transition which underwent a hyperchromic shift upon interaction with HMICL-16. A quantitative estimation based on the Benesi-Hildebrand equation demonstrates negative values of free energy (ΔG) confirming the formation of energetically favorable complex in the investigated systems.

Crystal growth and pressure effect on the transport properties in 122-type (La,Na,K)Fe2As2 superconductors

Abstract High-quality single crystals are essential for probing the intrinsic properties of unconventional superconductors. In this work, we report the successful growth of (La,Na,K)Fe2As2 single crystals, a novel 122-type iron-based superconductor, using the self-flux method. The crystal structure and chemical composition were characterized through x-ray diffraction and energy-dispersive x-ray spectroscopy. The (La,Na,K)Fe2As2 single crystals exhibit bulk superconductivity, with a critical transition temperature Tc of approximately 22 K. Magnetization measurements reveal a second peak effect and a critical current density Jc ~ 5×105 A/cm2 at 2 K in a self-field. The upper critical field anisotropy was systematically studied within the framework of the anisotropic Ginzburg–Landau theory, yielding an anisotropy value of approximately 2.6. Furthermore, we employ the diamond anvil cell technique to investigate the pressure effect on (La,Na,K)Fe2As2. Our results demonstrate that superconductivity is gradually suppressed with increasing pressure, while the normal state resistivity at low temperatures evolves from non-Fermi liquid to Fermi liquid behavior. This observation suggests that (La,Na,K)Fe2As2 may be situated on the right of the quantum critical point or, at the very least, within the over-doped region. These findings provide a critical sample platform and experimental insights for advancing the understanding of the physical properties of the newly discovered (La,Na,K)Fe2As2 superconductors.

Modulation of Luttinger liquid behavior by multi-channel electron transport in aligned multi-walled carbon nanotube arrays

In the case of one-dimensional systems, Luttinger liquid states are typically anticipated, which have previously been identified primarily in nanoscopic devices fabricated from isolated bundles of single- or multi-walled carbon nanotubes. In this study, the electrical transport properties of aligned multi-walled carbon nanotube arrays were investigated. The resistance of both aligned arrays and those covered with metal Mo exhibits a strong dependence on temperature, demonstrating a power-law relationship of R∼T–α below 100 K. The Luttinger liquid behavior was modulated by tuning the electron-transport channels via alerting the number of walls that contribute to the conductance within the multi-walled carbon nanotubes. The exponent α, derived theoretically as a parameter that depends on the number of conducting channels, exhibits minimal variation across the arrays and declines rapidly with the tubular structure opening due to the solid-solid reaction between the magnetron-sputtered molybdenum and the carbon atoms.

Synthesis and liquid crystal properties of a new class of calamitic mesogens based on twin 1,3,4-thiadiazole derivatives with imine linkage

The synthesis and characterization of two distinct novel series of compounds, [II]n and [V]n , containing 1,3,4-thiadiazole units, were studied in this work. The central core of the first series is phenyl, whereas the central core of the second series is OCH2CH2O. FTIR,1HNMR,13CNMR, and mass spectroscopy are used to characterize the materials used in this investigation. Liquid crystalline properties were confirmed by the use of differential scanning calorimeter (DSC) and hot-stage polarizing optical microscopy (POM). While other compounds showed no liquid crystalline behavior, the compounds [II]3 –[II]6 , [V]1 and [V]n showed enantiotropic nematic and smectic phases.

Heat and mass transfer analysis in flow of Walter's B nanofluid: A numerical study of dual solutions

AbstractThis study investigates the behavior of Walter's liquid B fluid over a biaxially stretching/shrinking surface for Homann stagnation point flow, focusing on the rheological properties that are crucial for understanding physical phenomena in engineering and industrial processes. The problem is modeled using Buongiorno's model in the presence of a permeable surface subject to heat generation/absorption, Ohmic heating, and chemical reactions influenced by Arrhenius activation energy. The governing partial differential equations are solved numerically using an appropriate similarity transformation, and the results are graphically analyzed via MATLAB's bvp5c solver. The study highlights the importance of characterizing the intricate properties of viscoelastic fluids, with potential applications in biomedical engineering and materials science. The findings reveal the coexistence of two distinct flow regimes and dual solutions are obtained. It is noted that the activation energy parameter is shown to enhance mass distribution in both solutions, while chemical reactions accelerate reactant conversion but reduce mass distribution. Additionally, an increase in viscoelasticity shifts the fluid's behavior towards elasticity, creating greater resistance to shear deformation and reducing both velocity profiles.

Effect of Liquid Properties on the Non-Newtonian Rheology of Concentrated Silica Suspensions: Discontinuous Shear Thickening, Shear Jamming, and Shock Absorbance.

Concentrated particle suspensions exhibit rheological behavior, such as discontinuous shear thickening (DST) and dynamic shear jamming (SJ), which affect applications such as soft armors. Although the origin of this behavior in shear-activated particle-particle interactions has been identified, the effect of chemical factors, especially the role of liquids, on this behavior remains unexplored. Hydrogen bonding in suspensions has been proposed to be essential for frictional contacts between particles, and therefore, most studies on DST and SJ have focused on aqueous and protic organic media with a definite hydrogen bonding ability. To identify an alternative molecular mechanism, this study explored the effects of liquid polarity and an aprotic nature on the rheological behavior of concentrated suspensions of silica microparticles. Owing to their excellent particle dispersion, the DST behavior of polar liquids was observed, independent of protic and aprotic liquids. In contrast, nonpolar liquids formed particle agglomerates because of the particle-particle attraction and became a paste at a high particle fraction. The SJ behavior was confirmed for three aprotic organic liquids (propylene carbonate, 1,3-dimethyl-2-imidazolidinone, and 1,3-dimethylpropyleneurea), suggesting the hydrogen bonding ability of these aprotic liquids. The diverse mechanisms of shear-activated interactions between particles present material design possibilities for the non-Newtonian rheology of concentrated particle suspensions.

Liquid Crystal Behavior of Uniform Short Rods Made from Computationally Designed Parallel Coiled Coil Building Blocks.

Parallel, homotetrameric coiled coils were computationally designed using 29 amino acid peptides. These parallel coiled coils, called "bundlemers", have C2 symmetry, with all N-termini displayed from one end of the nanoparticle and all C-termini from the opposite end. This anisotropic display of the peptide termini allowed for the functionalization of two sets of nanoparticles with either maleimide or thiol functionality at the N-terminal region of the constituent peptides. The thiol-Michael conjugation reaction between the N-terminal end of complementary bundlemer nanoparticles formed monodisperse, rigid bundlemer dimer, called "dibundlemer", rods. The constituent, individual bundlemer nanoparticles were characterized with small-angle X-ray scattering (SAXS), Förster resonance energy transfer (FRET), and circular dichroism (CD) spectroscopy to confirm the parallel assembly of the coiled coils, consistent with the computational design. The dibundlemer rods were characterized with SAXS to reveal the uniform dibundlemer nature of the rods. Optical birefringence is observed in concentrated samples of the rods, with polarized optical microscopy (POM) revealing a nematic liquid crystalline behavior.

Validation of a phase-field approach for contact line hysteresis against a sloshing droplet case

AbstractUnderstanding liquid propellants behavior in microgravity conditions is critical for efficient spacecraft design. For a number of operations, ranging from engine restart to orbital propellant storage and transfer, insight is needed to characterize capillary-dominated flows. In such conditions, surface tension and wetting properties, including contact angle hysteresis, can greatly impact the fluid’s behavior and therefore spacecraft performance. Using experimental data from ESA Propulsion Laboratory, a contact line model for the Cahn–Hilliard phase-field method is validated. The case studied is that of a droplet confined between two oscillating plates, which aims to isolate and observe contact angle-driven physics, limiting the effect of gravity on the flow in a simple and reproducible way on ground. The contact line model allows for the prediction of contact line motion without requiring the computation of dynamic contact angles or contact line velocities, thus simplifying implementation and reducing computational overhead. For the validation, contact line pinning and motion under varying oscillation frequencies is investigated. Specifically, the length between the rear and front contact line edges, as well as the shape of the sloshing droplet are compared. The results show good agreement between simulations and experimental data, confirming the model’s accuracy in predicting contact line behavior and pinning.

Thermodynamic re-optimization of the CaO-FeO-Fe2O3 system integrated with experimental phase equilibria studies (Part II – Thermodynamic optimization)

The Ca-Fe-O system is essential for understanding the chemical equilibria involved in copper production using calcium ferrite slags. It forms a core component of a complex 20-component Cu-Pb-Zn-Fe-Ca-Si-O-S-Al-Mg-Cr-Na-As-Sn-Sb-Bi-Ag-Au-Ni-Co system developed for diverse applications in ferrous and non-ferrous metallurgy. This study re-evaluates the Ca-Fe-O system using recent experimental phase equilibrium data acquired by the authors (Cheng et al., 2024) [1] through advanced equilibration, quenching, and Electron Probe X-ray Microanalysis (EPMA) techniques. Thermodynamic properties of solid phases have been revised in accordance with the recommendations for the third generation of Calphad databases. Liquid endmember heat capacities have been refined to describe glass transition behaviour in supercooled liquids. The updated properties of liquid endmembers significantly extend the applicability of the database, enabling lower-temperature applications related to toxic element leaching from amorphous and partially crystallized slags. The revised, higher melting temperature of CaO enhances predictive accuracy in multicomponent systems. Liquid slag phase has been modelled within the Modified Quasichemical Formalism to account for short-range ordering phenomena. Recent advances in modelling and optimization technique made it possible to assess experimental data within the Ca-Fe-O system as an integral part of a large multicomponent dataset, applicable for industrial conditions.

Liquid breakup and droplets behavior of free triple-impinging jets with different impinging distance

The breakup characteristics and droplet behavior of free triple-impinging jets (FTIJs) were investigated using a high-speed camera. The liquid sheet and droplets breakup mechanism, liquid sheet breakup length, width, droplet diameter and velocity, were studied under different jet velocity and horizontal impinging distance and perpendicular impinging distance. The results revealed that with increasing jet velocity from 1.42 m/s to 6.61 m/s, different breakup modes were observed: closed-rim mode, open-rim mode, rimless mode, and wave or ligament mode. At low jet velocities, increasing impinging distance delayed the development of breakup mode. Based on experimental observations, the sheet breakup mechanism is categorized into two main regimes with four subregimes. Droplet breakup occurs in two stages: growth and necking, however, at high jet velocities complete breakup was achieved. Increasing jet velocity led to an increase in liquid sheet breakup length, width, and droplet velocity but a decrease in droplet diameter. Conversely, increasing impinging distance resulted in a decrease in liquid sheet breakup width and droplet radial velocity but an increase in droplet diameter. The effect of perpendicular impinging distance on axial velocity and breakup length was found to be more significant than that of horizontal impinging distance due to the effect of perpendicular nozzle. The findings indicate that the perpendicular jet greatly enhances atomization. This study provides a theoretical basis for designing and optimizing FTIJs.

Toward understanding the solid-liquid equilibrium behavior of dinotefuran by thermodynamic analysis and molecular dynamic simulation

Dinotefuran is a third-generation nicotinic insecticide with a wide insecticidal spectrum and low toxicity to humans and other mammals, which has a huge potential market. The insight into the solid–liquid equilibrium behavior of dinotefuran in various solvents could further guide the design, development, and refinement of the further crystallization process. However, the complexity and variability of the dissolution process make it very challenging to study. In this research, the solid–liquid equilibrium of dinotefuran in both mono-solvents and mixed solvents was systematically investigated through a combined approach of the experimentation and molecular dynamics simulation. Firstly, the solubility of dinotefuran in a range of solvents was ascertained using the laser dynamic monitoring method over spanning temperatures from 278.15 to 318.15 K. The results showed that the solubility of dinotefuran in mono-solvents increase with the temperature increasing, while the solubility in mixed solvents exhibited an initial increase followed by a decrease with the organic solvent molar fraction increasing. Then the experimental data were fitted using five thermodynamic models. The NRTL model has the lowest 102ARD and 104RMSD values, indicating the best correlation, validity and fit. The dissolution behavior of dinotefuran was explored by calculating the thermodynamic properties. The results indicated that dinotefuran dissolution was a spontaneous, disorder degree increase process, and dissolution an exothermic process except the isopropanol + water mixed solvents. Additionally, the influence of the physicochemical properties of the solvent on the dinotefuran dissolution process was investigated, with a particular focus on the critical role of solvent polarity. Hansen solubility and the preferred solvation parameters of dinotefuran in the solvents were also further calculated to analyze the dissolution process. For the studied mixed solvents, when the ratios of methanol, ethanol, isopropanol, and acetone reached 0.85, 0.75, 0.50, and 0.70, respectively, dinotefuran molecules turned to be preferentially solvated by the water molecules. Finally, molecular dynamics simulation was performed to reveal the mechanisms of dinotefuran dissolution, suggesting the greater solute–solvent interaction, the easier dissolution. The solid–liquid equilibrium data might provide a guidance for the development of environment-friendly and efficient formulation.

Forecasting Market Activity and Aggregate Demand in China Using Time Series Models

The purpose of this study was to forecast market activity and aggregate demand in China using time series models. Forecasts of market activity (MA) and aggregate demand (AD) provide insights into consumer behavior and economic trends, which are crucial for policymakers and businesses alike. In order to forecast the MA and AD in China, this study uses the time series model, especially the exponential smoothing model. Based on the increase rates of M1 and M2 money supply, respectively, and the difference in increase rates between them. These indicators are necessary to assess MA and AD and reflect changes in money liquidity and people's spending behavior. The results suggest that people will be less willing to spend and more inclined to save in the coming years. This finding suggests that MA may decline as consumers become more cautious and prioritize saving over spending. This trend could be attributed to a variety of factors, including economic uncertainty or changes in monetary policy. The implications of this research are significant because it provides a forecasting framework that can help policymakers and businesses anticipate changes in consumer demand and adjust their strategies accordingly. Understanding these trends can lead to more informed decisions in economic planning and financial forecasting.