Insight into Mocha Diffusion Occurring during Ethanol Droplet Spreading on Acrylic Paint.

Mocha diffusion, a significant interfacial phenomenon in pottery painting, remains insufficiently understood in the documented literature regarding its dynamics. This study experimentally investigates Mocha patterns by quantitatively dripping ethanol droplets onto an acrylic paint surface. Results indicate that the spreading radius increases with the ethanol mass fraction, while the fractal period decreases. The fractal dimension of all Mocha patterns approximates 1.4087. Marangoni flow, generated by the volatilization of ethanol, is crucial for the growth and fractal formation of the "dendrites" in this spreading. The scaling analysis is used to interpret the spreading dynamics. This work encourages the interface science community to develop a comprehensive theory for the dynamics of Mocha diffusion and highlights the potential of this intriguing decorative technique.

Nanoscale Insights into CO2 Enhanced Shale Gas Recovery in Gas-Water Coexisting Kerogen Nanopores.

The presence of water clusters in kerogen nanopores reduces the occurrence and migration of methane (CH4) and thus affects shale gas extraction. CO2 injection, as an effective approach to enhance shale gas recovery, still presents challenges in its ability to mitigate the impact of immobile water clusters within the kerogen. In this work, molecular dynamics simulations were employed to investigate the microscopic transport process of water clusters and CH4 following CO2 injection in the gas-water coexisting kerogen nanopores. The results demonstrate that CO2 can desorb irreducible water clusters to dredge the pores while extracting CH4, enhancing gas-water mobility, and shale gas recovery by transitioning the wettability of the kerogen nanopore surface from weakly water-wet to CO2-wet. The impact of CO2 on the wettability of kerogen surfaces is primarily manifested in two aspects: CO2 can intrude the interface between water clusters and kerogen to reduce the number of hydrogen bonds between them, resulting in the detachment of water clusters; and the surface of kerogen nanopores can form a layer of CO2 gas film, which prevents desorbed water clusters and CH4 from readsorbing onto the wall surface. This study provides important insights in enhancing the understanding of the microscopic mechanisms in nanoscale flow, as well as for the development of an unconventional gas reservoir.

Molecular Dynamics Study on the Demulsification Mechanism of Water-In-Oil Emulsion with SDS Surfactant under a DC Electric Field.

Application of an electric field is an effective demulsification method for water-in-oil (W/O) emulsions. For the W/O emulsions stabilized by anionic surfactants, the microscopic demulsification mechanism is still not very clear. In this work, the coalescence behavior of two droplets stabilized by the anionic surfactant sodium dodecyl sulfate (SDS) in the oil phase under a DC electric field is investigated by molecular dynamics simulation. The effects of electric field strength and oil type on the electrocoalescence of two water droplets are mainly considered. The trajectory snapshots and center of mass of the two water droplets suggest that there is almost no migratory coalescence. The movement of sodium ions and SDS, which is a combined effect of the electric field force and the resistance from the oil phase, is crucial for the deformation and connection of two water droplets. The results of mean square displacement, radial distribution function, hydration number, and interaction energies of Na+-H2O and SDS-H2O indicate that the sodium ion has a stronger ability to carry water molecules for movement than SDS. The stronger electric field strength will result in more severe deformation and shorter coalescence time. Under the higher electric field strength, the two droplets will be elongated into a slender water ribbon. By applying a pulsed DC electric field with suitable amplitude, frequency, and duty ratio, it is possible to achieve full coalescence for the ionic surfactant-stabilized W/O emulsions. The oil phase also plays an important role for the deformation of droplets and the migration of emulsion components. For the different oil phases, a longer time or stronger electric field strength would be needed for the electrocoalescence of droplets in the oil phase with higher density and viscosity. Our results are expected to be helpful for practical application in the petroleum industry and chemical engineering.

Effect of Kerogen Maturity, Water Content for Carbon Dioxide, Methane, and Their Mixture Adsorption and Diffusion in Kerogen: A Computational Investigation.

The adsorption behavior of CO2, CH4, and CO2/CH4 mixtures in four different mature kerogens in the absence/presence of water was studied using grand canonical Monte Carlo and classical molecular dynamics methods. The results exhibit that the adsorption isotherms of single-component CO2 or CH4 in kerogen present similar trends and show type I Langmuir adsorption behavior according to the IUPAC classification; the total adsorbed amount of both gases follows the order of type II-A < type II-B < type II-C < type II-D kerogen under the same conditions. The changing behavior of isosteric heat decreases first and then increases, which can explain the heterogeneous characteristic of the kerogen pore surface. The Coulombic and van der Waals interactions between CO2 and kerogens play an important role on adsorption, while for CH4 adsorption, the electrostatic effect is very small, even negligible. The N-, S-, and O-containing groups in kerogen have more remarkable influence on adsorption of CO2 than CH4 because of their strong adsorption energy, therefore notably improving the selectivity of CO2 over CH4 and following the order of type II-A > type II-B > type II-C > type II-D, which is beneficial to carbon capture and storage. Both pressure and temperature have an obvious impact on gas molecule diffusion, and low pressure and high temperature correspond to a large diffusion coefficient. In addition, preabsorbed water has a negative effect on the adsorption of CO2/CH4, and for the same amount of water molecules, the effect follows the order of type II-A > type II-B > type II-C > type II-D kerogens. The binding energy of water-kerogen is stronger than that of pure CH4 or CO2-kerogen. The selectivity of CO2 over CH4 on kerogen increases with an increasing water content.

SGDAN-A Spatio-Temporal Graph Dual-Attention Neural Network for Quantified Flight Delay Prediction.

There has been a lot of research on flight delays. But it is more useful and difficult to estimate the departure delay time especially three hours before the scheduled time of departure, from which passengers can reasonably plan their travel time and the airline and airport staff can schedule flights more reasonably. In this paper, we develop a Spatio-temporal Graph Dual-Attention Neural Network (SGDAN) to learn the departure delay time for each flight with real-time conditions at three hours before the scheduled time of departure. Specifically, it first models the air traffic network as graph sequences, what is, using a heterogeneous graph to model a flight and its adjacent flights with the same departure or arrival airport in a special time interval, and using a sequence to model the flight and its previous flights that share the same aircraft. The main contributions of this paper are using heterogeneous graph-level attention to learn the influence between the flight and its adjacent flight together with sequence-level attention to learn the influence between the flight and its previous flight in the flight sequence. With aggregating features from the learned influence from both graph-level and sequence-level attention, SGDAN can generate node embedding to estimate the departure delay time. Experiments on a real-world large-scale data set show that SGDAN produces better results than state-of-the-art models in the accurate flight delay time estimation task.

Simultaneous measurements of oil- and water-content in crude oil-polluted sands with NMR-deconvolution analysis.

This study introduces a novel deconvolution method for accurately quantifying oil or water signals in the NMR spectra of oil-water-sand mixtures. The algorithm employs a parametric model fitting approach that incorporates prior conditions to set parameters. To validate the approach, the widely overlapping NMR spectra of the complex, synthetic oil-water-sand mixes were separated, and their water and oil contents were determined. The results demonstrated high correlation values and maximum errors of 2.11% and 3.90% for water and oil contents, respectively. The proposed deconvolution method provides an innovative solution for simultaneously measuring the content of each fluid in complex porous media containing multiple fluids by NMR spectroscopy and has the potential to facilitate research in the field.

Bacillus subtilis TO-A extends the lifespan of Caenorhabditis elegans.

Clostridium butyricum TO-A, Enterococcus faecium T-110, and Bacillus subtilis TO-A are sold as oral probiotic preparations and reportedly exhibit many beneficial effects on the health of hosts, including humans and livestock. In this study, we compared the ability of these clinically applied probiotic bacteria with Escherichia coli OP50 in extending the lifespan of Caenorhabditis elegans. To compare the C. elegans lifespan-extending effects of the three bacteria, experiments were performed using a nematode growth medium containing a small amount of trypticase soy agar. The maximum lifespans of worms fed C. butyricum TO-A, E. faecium T-110, or B. subtilis TO-A increased by 11, 12, and 26%, respectively, compared with worms fed E. coli OP50. In addition, we conducted a metabolomic analysis of methanol extracts of B. subtilis TO-A cells, which exhibited the strongest lifespan-extending effect on C. elegans among the probiotic bacteria tested in this study. As a result, 59 candidate substances involved in extending the lifespan of C. elegans were identified in B. subtilis TO-A cells.

Effect of electric field on coalescence of an oil-in-water emulsion stabilized by surfactant: a molecular dynamics study.

The microscopic understanding of electrocoalescence of oil-in-water (O/W) emulsions stabilized by surfactant is very important to improve the efficiency of electrical demulsification. The behaviors of the coalescence of O/W emulsion stabilized by surfactant in the presence of a direct electric field and a pulsed electric field were explored by nonequilibrium molecular dynamics simulations. According to the simulated results, an electrical method is feasible to demulsify an O/W emulsion stabilized by a surfactant. The configuration and movement of the sodium dodecyl sulfate (SDS) were determined by interactions between SDS molecules themselves and between SDS and oil/water molecules along with the force exerted by the applied electrical field. Two droplets will coalesce into one when the strength of the electric field exceeds 0.4 V nm-1. The SDS group can be broken up by an electric field larger than 0.6 V nm-1. The point when interaction energy between the hexadecane molecules of the two droplets begins to decrease from zero is consistent with the time when the two oil droplets came in contact. The coalescence process can be completed if the two droplets have begun to coalesce, even after the electric field was removed. Otherwise, the coalescence process cannot be completed. To enhance the efficiency of the electrocoalescence of O/W emulsions, strength, frequency and duty ratio of the electric field have to be optimized according to the properties of the emulsion. This research will help us to figure out how electric fields promote the efficiency of electrocoalescence of O/W emulsions with surfactant.

Effect of the linkage modes of thiolated ethynyl groups on the spin-dependent electronic transport properties in transition metal porphyrin molecular junctions.

Using density functional theory and nonequilibrium Green's function method, the spin-dependent electronic transport properties of six transition metal porphyrin molecules (VP, CrP, MnP, FeP, CoP, and NiP), which are linked to gold electrodes through the thiolated ethynyl groups, are investigated. Two different linkage modes (beta linkage and meso linkage) of the substituted ethynyl groups on the porphyrin macrocycle are considered. The results show that the linkage mode of ethynyl groups plays an important role on the spin transport properties of the molecular junctions and the beta linkage is more favorable for the spin filtering efficiency of current than the meso linkages. The spin-up and spin-down energy levels show the different evolutions which is responsible for the difference of spin filtering efficiency between the two linkage modes. The computational results of total current show that the meso-linked molecular junctions have the better conductive performances than the beta-linked ones which may be caused by the different electronic transport paths.

The behaviour of water on the surface of kaolinite with an oscillating electric field.

A quantitative understanding of oscillating electric field effects on the behaviour of water on the surface of kaolinite is vital for research in the field of clay-water systems. The behaviour of water molecules on the (0 0 1) and (0 0 -1) surfaces of kaolinite are systematically investigated in the absence or presence of an oscillating electric field using molecular dynamics simulations. The simulated results demonstrate that the applied oscillating electric fields parallel to kaolinite surface contribute to decreased amounts of adsorbed water molecules on the (0 0 1) surface of kaolinite. The oscillating electric field performs an inconspicuous effect on the adsorption of water on the (0 0 -1) surface of kaolinite. The behaviour of water on the surface of kaolinite will be impacted more severely by oscillating electric fields. Our results demonstrate that water molecules will rotate following the directions of the applied fields, which causes the decrease of hydrogen bonds, and thus, the weaker water-kaolinite interactions due to the applied field drive water molecules away from kaolinite surfaces. These results are of significance to understand the mechanisms of the oscillating electric fields affecting the behaviour of clay-water systems.

Theoretical Studies of the Spin-Dependent Electronic Transport Properties in Ethynyl-Terminated Ferrocene Molecular Junctions.

The spin-dependent electron transport in the ferrocene-based molecular junctions, in which the molecules are 1,3-substituted and 1,3'-substituted ethynyl ferrocenes, respectively, is studied by the theoretical simulation with nonequilibrium Green's function and density functional theory. The calculated results suggest that the substitution position of the terminal ethynyl groups has a great effect on the spin-dependent current-voltage properties and the spin filtering efficiency of the molecular junctions. At the lower bias, high spin filtering efficiency is found in 1,3'-substituted ethynyl ferrocene junction, which suggests that the spin filtering efficiency is also dependent on the bias voltage. The different spin-dependent transport properties for the two molecular junctions originate from their different evolutions of spin-up and spin-down energy levels.

[Adsorption Characteristics of Phosphorus Wastewater on the Synthetic Ferrihydrite].

The synthetic ferrihydrite, FerrorMox (FM), was used as adsorbent for removing phosphorus from wastewater. SEM, EDS, XRD, FTIR and Raman were used to characterize FM, and the results indicated that FM was amorphous 2 L ferrihydrite and was composed of Fe, O, Ca and Si, etc. Afterwards, FM was applied to adsorb phosphorus from wastewater, and the adsorption performance, influence factors and adsorption mechanism were investigated. The phosphorus removal rate reached 99.14% under the condition of adsorption time of 60 min, initial pH phosphate solution of 2, relative dosing quantity of 7 g·L-1, reaction temperature of 25℃, initial concentration of 10 mg·L-1, and solution volume of 50 mL. Adsorption isotherms were well fitted with the Langmuir isothermal adsorption model at different temperature with the correlation coefficient reaching above 0.95. The thermodynamic parameters showed that the phosphorus adsorption by FM was a spontaneous endothermic reaction. The phosphate removal kinetics well followed both pseudo-first-order model and pseudo-second-order model. About 99% of phosphate adsorbed on FM could be desorbed in 0.1 mol·L-1 NaOH solution. Therefore, FM was a promising absorbent material for the removal of phosphate from waste water.