Ionic NaCl Research Articles

Effects of salt crystallization on electric field-induced asphaltene desorption at brine–oil interface: Insights from molecular dynamics simulations

Water-in-oil or oil-in-water emulsions, typically stabilized by indigenous surface-active components, are ubiquitous in many natural and industrial settings. In petroleum engineering, these emulsions are highly undesirable owing to their adverse effects on water–oil separation, transportation, quality of the oil products, etc. The application of an external electric field has demonstrated its potential as a promising method for demulsification, especially considering its advantages of energy efficiency and environmental compatibility. The demulsification ability of an electric field arises from the desorption of surface-active species (e.g., asphaltenes in petroleum) from the water–oil interface, which reduces the rigidity of the interfacial film and facilitates the coalescence of the emulsion droplets. The natural presence of salt ions in the water phase, however, can impact electric field induced demulsification process, and this potential influence is studied in this work by molecular dynamics simulations. We report an interesting phenomenon where the presence of NaCl in the water phase can hinder the ability of an electric field to desorb asphaltenes from a brine–oil interface. In particular, NaCl ions exhibit a higher probability of crystallization in bulk brine as the electric field increases, and this crystallization releases free water to the brine–oil interface which hampers the desorption of a model asphaltene. In contrast, CaCl2 lacks the tendency to crystallize, and as the electric field strengthens a continued increase is observed in the desorption of the model asphaltene. Therefore, demulsification by electric field is potentially more effective for brine–oil systems containing CaCl2 than those containing NaCl. This work highlights the interplay between salt ions and electric field, and how it influences interfacial behaviors of surface-active molecules. The findings could benefit the design and optimization of demulsification technologies in industries such as wastewater management, petroleum processing and other chemical treatments.

Evaluating phytoremediation potential and nutrients status of Bassia indica (Wight) A. J. Scott (Indian Bassia) in a cadmium-contaminated saline soil.

Bassia indica (Wight) A. J. Scott is a fast-growing halophyte suitable for the remediation of saline lands on a large scale. However, no information is available regarding its phytoremediation potential for cadmium (Cd) alone or in combination with salinity. Besides evaluating phytoremediation, assessing micronutrient hemostasis as a crucial physiological insight into the mechanism involved in the tolerance of B. indica under saline soil contaminated with Cd was subjected. Under salinity stress, a considerable amount of sodium accumulates in the plant. Moreover, the accumulation of sodium increased by Cd stress levels. The increase in the exchangeable form of Cd in the rhizosphere in the presence of NaCl ions further elevated the Cd content in the plant tissues. For instance, compared to non-saline conditions, applying 2.5 and 5 g NaCl kg-1 to soil treated with 60 mg Cd kg-1 increased exchangeable Cd by 28.4 and 49.5% in rhizosphere soil, which led to increased cadmium content by 16.1 and 29.6% in the root (as amainpart of Cd accumulation), respectively. Under most stress conditions, potassium homeostasis in the shoot remained undisturbed. It was observed that this plant could transfer an optimal level of potassium from the roots to the shoots at a moderate salinity level. Changes and the distribution of Cu and Zn levels followed a similar pattern in the plant, indicating a common regulation mechanism for these nutrients. Generally, the plant could maintain an appropriate level of Fe, Zn, and Cu ions under most stressed conditions. However, the level of Mn decreased significantly under severe stress levels. Growth parameters, tolerance index, and the values of translocation factor < 1 and shoot bioconcentration factor > 1 under 5 mg Cd kg-1 soil treatment at different salinity levels indicated that B. indica could mitigate the detrimental effect of Cd toxicity and tolerate the NaCl stress via a phytostabilizer mechanism. However, the shoot bioconcentration factor values were very close to one at other Cd levels. Therefore, considering the obtained evidence and the innate ability of B. indica to remediation salinity, this plant is still recommended, even for higher Cd levels (even until 30 mg kg-1), in the presence of salinity.

Automated Imaging to Evaluate the Exogenous Gibberellin (Ga3) Impact on Seedlings from Salt-Stressed Lettuce Seeds.

Salinity stress is a common challenge in plant growth, impacting seed quality, germination, and general plant health. Sodium chloride (NaCl) ions disrupt membranes, causing ion leakage and reducing seed viability. Gibberellic acid (GA3) treatments have been found to promote germination and mitigate salinity stress on germination and plant growth. 'Bauer' and 'Muir' lettuce (Lactuca sativa) seeds were soaked in distilled water (control), 100 mM NaCl, 100 mM NaCl + 50 mg/L GA3, and 100 mM NaCl + 150 mg/L GA3 in Petri dishes and kept in a dark growth chamber at 25 °C for 24 h. After germination, seedlings were monitored using embedded cameras, capturing red, green, and blue (RGB) images from seeding to final harvest. Despite consistent germination rates, 'Bauer' seeds treated with NaCl showed reduced germination. Surprisingly, the 'Muir' cultivar's final dry weight differed across treatments, with the NaCl and high GA3 concentration combination yielding the poorest results (p < 0.05). This study highlights the efficacy of GA3 applications in improving germination rates. However, at elevated concentrations, it induced excessive hypocotyl elongation and pale seedlings, posing challenges for two-dimensional imaging. Nonetheless, a sigmoidal regression model using projected canopy size accurately predicted dry weight across growth stages and cultivars, emphasizing its reliability despite treatment variations (R2 = 0.96, RMSE = 0.11, p < 0.001).

Flexible nanofiber composite solar evaporator for simultaneous interfacial evaporation and heavy metal ion adsorption

Solar driven interfacial evaporation (SDIE) is promising in harvesting fresh water because of its low cost, environmental friendless and sustainability; however, it is desirable but still difficult to achieve high efficiency heavy metal ion removal during SDIE. Here, we develop a superhydrophilic and stretchable nanofiber composite solar evaporator via carbon nanofiber (CNF) assembly on polymer fiber surface and then polydopamine (PDA) modification. The evaporation rate reaches as high as 1.456 kg m−2 h−1 with the evaporation efficiency of 91.40 %. The functional groups of PDA endow the nanofiber composite with good heavy metal ion adsorption performance that is proved to be an endothermic process, and SDIE can induce the increase of interface temperature and localized ion concentration and hence promote the Cr (VI) adsorption. One the other hand, NaCl ions are able to diffuse into body water without salt precipitation by virtue of powerful water transportation capability of the evaporation device. The dual Cr (VI) adsorption and NaCl ion diffusion channels ensure simultaneous and high efficiency Cr (VI) removal and seawater interface evaporation. SDIE accelerated heavy metal ion adsorption and the dual ion channel model provide inspiration to design multifunctional solar evaporator materials for waste water purification.

Modeling oceanic sedimentary methane hydrate growth through molecular dynamics simulation.

The crystallization process of methane hydrates in a confined geometry resembling seabed porous silica sedimentary conditions has been studied using molecular dynamics simulations. With this objective in mind, a fully atomistic quartz silica slit pore has been designed, and the temperature stability of a methane hydrate crystalline seed in the presence of water and guest molecule methane has been analyzed. NaCl ion pairs have been added in different concentrations, simulating salinity conditions up to values higher than average oceanic conditions. The structure obtained when the hydrate crystallizes inside the pore is discussed, paying special attention to the presence of ionic doping inside the hydrate and the subsequent induced structural distortion. The shift in the hydrate stability conditions due to the increasing water salinity is discussed and compared with the case of unconfined hydrate, concluding that the influence of the confinement geometry and pore hydrophilicity produces a larger deviation in the confined hydrate phase equilibria.

Interactions of NaCl with cellulose I$$\beta$$ crystal surfaces and the effect on cellulose hydration: a molecular dynamics study

AbstractCrystalline nanocellulose is widely used for example, in the paper-making and food industries, as support matrix material or reinforcement of polymer materials, but also in drug carrier and nanomedicine applications. Interestingly, aqueous solutions of cellulose are extremely sensitive to small amounts of added salt yet mere considerations of charge screening leave open questions regarding the mechanisms, especially for unmodified cellulose in aqueous solutions. Here, we map NaCl ion distributions and the effect of added NaCl salt on the hydration of I$$\beta$$ β cellulose nanocrystal (CNC) surfaces by atomistic detail molecular dynamics simulations with explicit water solvent. The simulations reveal the dependency of the hydration layers of the six surfaces of CNCs on the ions, as well as NaCl ion binding sites, and preferences in terms of binding free energy for the ions near CNC surfaces at different NaCl concentrations. We discuss the modelling results against our prior rheology characterization of cellulose solutions. Together, the results indicate that the high sensitivity of cellulose aqueous solutions to added salt rises from the ions near the surface changing locally the ordering and structure of the hydration layers of the CNC surfaces. The revealed mechanism of salt-induced viscosity changes in cellulose aqueous solutions allows advanced design of gelling CNC systems for various end uses and may also guide tuning cellulose interactions by different solvent environments.

A comparative study on the Cs adsorption/desorption and structural changes in different clay minerals.

We investigated the structural changes in clay minerals after Cs adsorption and understood their low desorption efficiency using an ion-exchanger. We focused on the role of interlayers in Cs adsorption and desorption in 2:1 clay minerals, namely illite, hydrobiotite, and montmorillonite, using batch experiments and XRD and EXAFS analyses. The adsorption characteristics of the clay minerals were analyzed using cation exchange capacity (CEC), maximum adsorption isotherms (Qmax), and radiocesium interception potential (RIP) experiments. Although illite showed a low CEC value, it exhibited high selectivity for Cs with a relatively high RIP/CEC ratio. The Cs desorption efficiency after treatment with a NaCl ion exchanger was the highest for illite (74.3%), followed by hydrobiotite (45.5%) and montmorillonite (30.3%); thus, Cs adsorbed onto planar sites, rather than on interlayers or frayed edge sites (FESs), is easily desorbed. After NaCl treatment, XRD analysis showed that the low desorption efficiency was due to the collapse of the interlayer-fixed Cs, which tightly narrowed the interlayers' hydrobiotite due to the ion exchange of divalent cations (Mg2+ or Ca2+) into the monovalent cation (Na+). Moreover, EXAFS analysis showed that hydrobiotite formed inner-sphere structures after NaCl desorption, indicating that it was difficult to remove Cs from NaCl desorption due to the collapsed hydrobiotite and montmorillonite interlayers as well as the strong bonding in FESs of illite. In contrast, chelation desorption using oxalic acid effectively dissolved the narrowed interlayers of hydrobiotite (98%) and montmorillonite (85.26%), enhancing the desorption efficiency. Therefore, low desorption efficiency for Cs clays using an ion exchanger was caused by the collapsed interlayer due to the exchange between monovalent cation and divalent cation.

Virucidal efficacy of hypochlorous acid water for aqueous phase and atomization against SARS-CoV-2.

Coronavirus disease 2019 (COVID-19) is an infectious viral disease caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) that emerged at the end of 2019. SARS-CoV-2 can be transmitted through droplets, aerosols, and fomites. Disinfectants such as alcohol, quaternary ammonium salts, and chlorine-releasing agents, including hypochlorous acid, are used to prevent the spread of SARS-CoV-2 infection. In the present study, we investigated the efficacy of ionless hypochlorous acid water (HOCl) in suspension and by spraying to inactivate SARS-CoV-2. The virucidal efficacy of HOCl solution in tests against SARS-CoV-2 was evaluated as 50% tissue culture infectious dose. Although the presence of organic compounds influenced the virucidal efficacy, HOCl treatment for 20 s was significantly effective to inactivate Wuhan and Delta strains in the suspension test. HOCl atomization for several hours significantly reduced the SARS-CoV-2 attached to plastic plates. These results indicate that HOCl solution with elimination containing NaCl and other ions may have high virucidal efficacy against SARS-CoV-2. This study provides important information about the virucidal efficacy and use of HOCl solution.

Molecular dynamics simulations of the interface friction behavior between fiber-reinforced polymer pile and sand

The interfacial friction performance of the fiber-reinforced polymer (FRP) pile-sand interface plays an essential role in determining the load capacity of the foundation. It is necessary to identify its friction behavior in the marine environment due to the unique pile-soil interaction characteristics, which have not been well established at the nanoscale. The cross-linked epoxy resin and crystalline silica substrate are utilized to investigate the nanoscale friction characteristics at different normal stresses and sliding velocities in the dry, pure water, and salt water systems using the molecular dynamics (MD) simulation. The obtained coefficients of friction in three systems are ranked as dry > salt water > pure water systems. There is a tendency for the coefficient of friction to decrease with increasing normal stress, which is consistent with the experimental results. The interface roughness is validated by an analytical equation based on Archard’s elastic deformation friction theory. The increase in normal stress shortens the distance between the silica and the epoxy and increases the van der Waals force between the two layers, resulting in the increase of maximum friction force in three systems. The higher normal stress induces the more pronounced stick-slip motion of the silica substrate in the dry system, which can be reduced in the pure water system due to the lubrication effect of water, while the NaCl ions weaken the lubrication effect. On the other hand, the lubrication effect of the water molecules has more beneficial at lower sliding velocity because the diffusion of water molecules is more intense, which leads to the reduction of the amplitude of friction force in the stick-slip motion. By considering the effects of sliding velocity, normal stress, water, and NaCl ions, this study provides the fundamental insight for the friction process of FRP pile embedded in sand.

Permutationally Invariant Networks for Enhanced Sampling (PINES): Discovery of Multimolecular and Solvent-Inclusive Collective Variables.

The typically rugged nature of molecular free-energy landscapes can frustrate efficient sampling of the thermodynamically relevant phase space due to the presence of high free-energy barriers. Enhanced sampling techniques can improve phase space exploration by accelerating sampling along particular collective variables (CVs). A number of techniques exist for the data-driven discovery of CVs parametrizing the important large-scale motions of the system. A challenge to CV discovery is learning CVs invariant to the symmetries of the molecular system, frequently rigid translation, rigid rotation, and permutational relabeling of identical particles. Of these, permutational invariance has proved a persistent challenge in frustrating the data-driven discovery of multimolecular CVs in systems of self-assembling particles and solvent-inclusive CVs for solvated systems. In this work, we integrate permutation invariant vector (PIV) featurizations with autoencoding neural networks to learn nonlinear CVs invariant to translation, rotation, and permutation and perform interleaved rounds of CV discovery and enhanced sampling to iteratively expand the sampling of configurational phase space and obtain converged CVs and free-energy landscapes. We demonstrate the permutationally invariant network for enhanced sampling (PINES) approach in applications to the self-assembly of a 13-atom argon cluster, association/dissociation of a NaCl ion pair in water, and hydrophobic collapse of a C45H92 n-pentatetracontane polymer chain. We make the approach freely available as a new module within the PLUMED2 enhanced sampling libraries.

Application of a new anionic surfactant based on sesame oil by Alkali-Surfactant (AS) injection in chemical enhanced oil Recovery: Characterization, mechanisms and performance

This study is centered on creating an anionic surfactant using edible sesame oil for enhanced oil recovery (EOR) objects. The surfactant was synthesized under esterification and sulfonation processes. Characterization analyses were performed to describe the surfactant and evaluate its temperature stability. Related experiments were conducted to investigate phase behavior, surface activity, and EOR implications of the surfactant. A chemical flooding experiment was carried out. This involved injecting the surfactant along with the appropriate levels of salinity and alkalinity, into a carbonate plug. Additionally, the ability of the surfactant to generate and maintain foam and emulsion was examined. The surface tension values were reduced from 64 to 33.07 mN/m, and the interfacial tension (IFT) values dropped from 21 to 0.81 mN/m. Through these experiments, the critical micelle concentration (CMC) of the surfactant was determined to be 800 ppm. Upon reaching the CMC, the IFT further decreased to 0.38 and 0.14 mN/m at optimal salinity and alkalinity levels respectively. The previously hydrophobic carbonate surface underwent significant improvement in wettability, transitioning to hydrophilic behavior. This shift was evident as the contact angle decreased from 130.2° to 58.8° within a brief 60-minute equilibration period, representing a suitable wettability state for EOR. The surfactant exhibited an emulsion and foam stability period lasting 35 days. Additionally, its ability to function effectively in the presence of sodium chloride (NaCl) ions was verified with compatibility demonstrated at salinity levels below 100000 ppm. Ultimately, the flooding outcomes displayed a notable 16.18 % enhancement in oil recovery when employing the optimum fluid.

Fabrication of highly efficient nanofiltration membranes decorated with praseodymium based triamino-functionalized MCM-41 for desalination and micropollutants removal

The nanofiltration membranes with a stable decoration of inorganic fillers such as zeolites are desperately required for enhancing the desalination performance of the membranes and hence three nanofiltration membranes were fabricated by decorating the membranes with praseodymium-based triamino-functionalized MCM-41 (Pr-(NH)2NH2-MCM-41). The membranes were applied for the removal of emerging pharmaceutically active micropollutants from water. The Pr-(NH)2NH2-MCM-41 was synthesized by using an in-situ approach where praseodymium oxide was chemically decorated in the framework of MCM-41 followed by simultaneous amine functionalization using N1-(3-Trimethoxysilylpropyl)diethylenetriamine (TMSPTA). A thorough characterization of the synthesized Pr-(NH)2NH2-MCM-41 was carried out by using HR-TEM, SEM, WCA, XRD, FTIR, BET, elemental and mapping analysis. Three different concentrations of synthesized Pr-(NH)2NH2-MCM-41 were decorated in the membrane active layer through interfacial polymerization in the presence of an aqueous tetra-amine solution and using terephthaloyl chloride as an organic crosslinker. Subsequently, the fabricated membranes were used for desalinating saline feed containing divalent (CaCl2, MgCl2, Na2SO4, MgSO4) and monovalent (NaCl) ions. The rejection of salts by PA/0.05-Pr-MCM@PSU/PET membrane was found to be the highest among all the fabricated membranes which were found to be 98 %, 96 %, 95 %, 87 %, and 82 % for CaCl2, MgCl2, MgSO4, Na2SO4 and NaCl, respectively. The permeate flux was found to be dependent on the applied feed pressure which was found to be 56 L m-2 h-1 (LMH) at 25 bar for PA/0.050-Pr-MCM@PSU/PET membrane. The rejection performance of the membranes was also evaluated by using different well-known pharmaceuticals (Caffeine, Sulfamethoxazole, Amitriptyline, and Loperamide) as micropollutants in the feed. All the pharmaceutical drugs were found to be highly rejected > 96 % by PA/0.5-Pr-MCM-41@PSU/PET membrane followed by PA/0.025-Pr-MCM-41@PSU/PET membrane. Therefore, the current approach of synthesizing functionalized zeolites is quite effective and efficient for the stable decoration of inorganic fillers in the membrane active layer and should be extended to other zeolites such as zeolites with antimicrobial potential.

Molecular dynamics simulation on thermophysical properties and local structure of ternary chloride salt for thermal energy storage and transfer system

Ternary chloride salt (NaCl–KCl–MgCl2) is considered as a potential high temperature thermal storage material owing to its low melting point, excellent thermal properties and low cost. However, the thermophysical properties of ternary chloride salts are difficult to measure under high-temperature conditions. In this study, the microscopic model of ternary chloride salt is constructed by Materials Studio software. The ratio of Na ions, K ions, Mg ions and Cl ions in the simulation system is determined according to the molar ratio of NaCl–KCl–MgCl2 eutectic ternary chloride salt. The total number of ions is identified based on computational resources and the accuracy of simulation results, and the number of the four ions in the system is finally determined. LAMMPS software is used to simulate the microstructure and calculate the thermal properties. Simulation results indicate that as the temperature increases, the distance between cluster ions increases, while the coordination number decreases, resulting in the ion association weakens. Simulation results of thermophysical properties are in good agreement with the experimental measurements. The decrease in density and viscosity is attributed to the weakening of ion association with increasing temperature. All the results are expected to provide reliable guidance for the design and preparation of next-generation concentrating solar thermal energy storage materials.

Влияние переменного электрического поля на систему DPPC-мембраны в водном растворе NaCl

The paper presents a study of the influence of an alternating electric field on a DPPC membrane immersed in an aqueous solution with NaCl ions. The coarse-grained model of the DPPC membrane was used in the work. Molecular dynamics simulation was carried out using the GROMACS molecular dynamics package. The analysis of the results was based on the registration of changes in the charge distribution of such groups of particles as: PO4, NC3, Na and Cl. In order to identify the properties characteristic of a capacitor in this system, the dependence of the value of the total charge of Na and Cl ions on the potential difference on the box of the system under study was calculated and electrophysical properties of lipid membranes effects was studied.

Spatial and temporal variations of geochemical processes and toxicity of water, sediments, and suspended solids in Sibuti River Estuary, NW Borneo

A comprehensive geochemical study was conducted in the Sibuti River estuary by considering water, suspended solids (SS), and sediment samples from 36 stations during southwest monsoon (SWM) and northeast monsoon (NEM). In this study, the distribution of in situ parameters, major ions, nutrients, trace metals, and isotopes (δD, δ18O) were analyzed in water samples, whereas sediments and SS were studied for trace metals. The distribution revealed that suspended solids were the major carrier of Cd, Zn, and Mn, whereas sediments worked as a major source of Co, Cr, Ba, Se, Cu, and Pb. Na-Cl water type and ion exchange dominated the lower part of the estuary during both seasons. However, the mixed mechanism of Ca–Cl, Ca–Mg–Cl, and higher weathering indicated reverse ion exchange in the intermediate and upper parts of the estuary. Isotopic signatures of δD and δ18O in estuarine water indicate that the precipitation over the Limbang area dominates during SWM, whereas higher evaporation was confirmed during NEM. The factor analysis revealed that seawater influence in the estuary majority controlled the water chemistry irrespective of seasons. Major ions were mainly regulated by the tidal influence during the low flow time of the river (SWM), whereas the mixing mechanism of weathering and seawater controlled the concentrations during NEM. Nutrients such as NO3, SO42−, NH3, and NH4+ mainly originated from the agricultural fields and nitrification along with ammonification were responsible for the recycling of such nutrients. Trace metals except Cd were found to be geogenic in nature and originating mainly from the oxidation of pyrites present in the sandstone and mudstones of the Sibuti Formation. Redox condition was catalyzed by microorganisms near the river mouth, whereas Al-oxyhydroxides and Fe-oxyhydroxides complexes in the intermediate and upper part under oxygenated conditions controlled the absorption of metals. Overall, the estuary was found to be absorptive in nature due to ideal pH conditions and was confirmed by the saturation index (SI) of minerals.

Thermo-Osmosis in Charged Nanochannels: Effects of Surface Charge and Ionic Strength.

Thermo-osmosis refers to fluid migration due to the temperature gradient. The mechanistic understanding of thermo-osmosis in charged nano-porous media is still incomplete, while it is important for several environmental and energy applications, such as low-grade waste heat recovery, wastewater recovery, fuel cells, and nuclear waste storage. This paper presents results from a series of molecular dynamics simulations of thermo-osmosis in charged silica nanochannels that advance the understanding of the phenomenon. Simulations with pure water and water with dissolved NaCl are considered. First, the effect of surface charge on the sign and magnitude of the thermo-osmotic coefficient is quantified. This effect was found to be mainly linked to the structural modifications of an aqueous electrical double layer (EDL) caused by the nanoconfinement and surface charges. In addition, the results illustrate that the surface charges reduce the self-diffusivity and thermo-osmosis of interfacial liquid. The thermo-osmosis was found to change direction when the surface charge density exceeds -0.03C · m-2. It was found that the thermo-osmotic flow and self-diffusivity increase with the concentration of NaCl. The fluxes of solvent and solute are decoupled by considering the Ludwig-Soret effect of NaCl ions to identify the main mechanisms controlling the behavior. In addition to the advance in microscopic quantification and mechanistic understanding of thermo-osmosis, the work provides approaches to investigate a broader category of coupled heat and mass transfer problems in nanoscale space.

Structure and Dynamics of NaCl/KCl/CaCl2-EuCln (n = 2, 3) Molten Salts.

Modern molten salt reactor design and the techniques of electrorefining spent nuclear fuels require a better understanding of the chemical and physical behavior of lanthanide/actinide ions with different oxidation states dissolved in various solvent salts. The molecular structures and dynamics that are driven by the short-range interactions between solute cations and anions and long-range solute and solvent cations are still unclear. In order to study the structural change of solute cations caused by different solvent salts, we performed first-principles molecular dynamics simulations in molten salts and extended X-ray absorption fine structure (EXAFS) measurements for the cooled molten salt samples to identify the local coordination environment of Eu2+ and Eu3+ ions in CaCl2, NaCl, and KCl. The simulations reveal that with the increasing polarizing the outer sphere cations from K+ to Na+ to Ca2+, the coordination number (CN) of Cl- in the first solvation shell increases from 5.6 (Eu2+) and 5.9 (Eu3+) in KCl to 6.9 (Eu2+) and 7.0 (Eu3+) in CaCl2. This coordination change is validated by the EXAFS measurements, in which the CN of Cl- around Eu increases from 5 in KCl to 7 in CaCl2. Our simulation shows that the fewer Cl- ions coordinated to Eu leads to a more rigid first coordination shell with longer lifetime. Furthermore, the diffusivities of Eu2+/Eu3+ are related to the rigidity of their first coordination shell of Cl-: the more rigid the first coordination shell is, the slower the solute cations diffuse.

Electrochemical extraction of Pr on reactive Ga, Ga–Pb and Pb electrodes in molten NaCl–2CsCl eutectic

The electrochemical behavior of Pr(III) ions in molten NaCl–2CsCl solutions was investigated via different electrochemical techniques on Mo inert and Ga, Ga–Pb and Pb reactive electrodes. It was determined that the electrochemical reduction process on inert electrodes proceeds in one stage. It is reversible at low scan rates below 0.1 V/s, whereas it is irreversible at high scan rates. The diffusion coefficients of PrCl63- complex ions were determined at different temperatures, and the activation energy of this process was calculated as 42.2 kJ mol−1. The co-reduction of Pr(III), Ga(III) and Pb(II) ions was investigated, and the redox potentials of forming different alloys were determined. The electrodeposition of Pr(III) ions was studied on three reactive electrodes, and one-step electrode processes were determined. The current exchange density of Pr(III) ions increased in the order of Pb < Ga–Pb < Ga. The composition of Ga2Pr and Pb3Pr intermetallic compounds was formed on reactive electrodes and their specific thermodynamic characteristics were calculated. Finally, praseodymium was successfully extracted from the molten salt in the form of Ga2Pr and Pb3Pr intermetallic compounds on three liquid reactive electrodes via potentiostatic electrolysis.

Alkali Halide and MIBC Interaction at Typical Flotation Interfaces in Saline Water as Determined by Molecular Dynamics Simulations

The molecular structure of the liquid–vapor interfaces of aqueous solutions of alkali metal halides and methyl isobutyl carbinol (MIBC, (CH3)2CHCH2COCH3) is determined by using molecular dynamics simulations with polarizable force fields for the first time. The salts are chlorides, and iodides, some of which are found in raw and partially desalinated seawater increasingly used in flotation operations in regions affected by severe and prolonged drought. The density profiles at the interfaces show that all ions prefer the interface; however, with MIBC, non-polarizable ions, generally small ones, are increasingly pushed into the liquid bulk. A few ions of comparatively less ionic NaCl than KCl and CsCl, persist at the interface, consistent with spectroscopy observations. On the other hand, strongly polarizable ions such as I− always share the interface with MIBC. In the presence of chlorides, the frother chains at the interface stretch slightly more toward vapor than in freshwater; however, in the presence of iodides, the chains stretch so much that they become orthogonal to the interface, giving rise to a well-packed monolayer, which is the most effective configuration. The dominant water configurations at the interface are double donor and single donor, with hydrogen atoms pointing toward the liquid, consistent with studies with sum-frequency generation experiments and extensive ab initio simulations. This picture changes radically in the presence of MIBC and salts. Depending on the halide and MIBC concentration, the different molecular configurations at the interface lead to very different surface tensions. The structure and properties of these new salt-rich interfaces and their impact on the location and arrangement of frother molecules should serve the flotation practitioner, especially in the search for the best frother and dosing in poor-quality water.

Development of a novel endolysin, PanLys.1, for the specific inhibition of Peptostreptococcus anaerobius.

The objective of this study was to develop a novel endolysin (PanLys.1) for the specific killing of the ruminal hyper-ammonia-producing bacterium Peptostreptococcus anaerobius (P. anaerobius). Whole genome sequences of P. anaerobius strains and related bacteriophages were collected from the National Center for Biotechnology Information database, and the candidate gene for PanLys.1 was isolated based on amino acid sequences and conserved domain database (CDD) analysis. The gene was overexpressed using a pET system in Escherichia coli BL21 (DE3). The lytic activity of PanLys.1 was evaluated under various conditions (dosage, pH, temperature, NaCl, and metal ions) to determine the optimal lytic activity conditions. Finally, the killing activity of PanLys.1 against P. anaerobius was confirmed using an in vitro rumen fermentation system. CDD analysis showed that PanLys.1 has a modular design with a catalytic domain, amidase-2, at the N-terminal, and a cell wall binding domain, from the CW-7 superfamily, at the C-terminal. The lytic activity of PanLys.1 against P. anaerobius was the highest at pH 8.0 (p<0.05) and was maintained at 37°C to 45°C, and 0 to 250 mM NaCl. The activity of PanLys.1 significantly decreased (p<0.05) after Mn2+ or Zn2+ treatment. The relative abundance of P. anaerobius did not decrease after administration PanLys.1 under in vitro rumen conditions. The application of PanLys.1 to modulate P. anaerobius in the rumen might not be feasible because its lytic activity was not observed in in vitro rumen system.