Interaction Of Ions Research Articles

Lithium lanthanum zirconate thin films investigated using spectroscopic and microscopic techniques

ABSTRACT In this work, thin film growth of lithium lanthanum zirconate (LLZO) on p-type Si substrate was carried out using radio frequency (RF) sputtering and was characterized using microscopic and various spectroscopic techniques including X-ray absorption spectroscopy. Films were deposited at a sputtering power of 70 W at a based pressure of 4 × 10−5 Torr. Deposited films were annealed at 700°C for 1 h. The as-deposited films were amorphous and no transition to a crystalline phase was observed after annealing. Although films are amorphous Raman spectroscopic measurements exhibit the bands that are characteristics of LLZO. The thickness of the as-deposited film estimated from Rutherford backscattering spectroscopy (RBS) was 100 nm and remained unchanged after annealing. The thickness of the annealed films as determined from scanning electron microscopy (SEM) was 48 ± 21 nm. The composition of these films determined from RBS is almost analogues to that estimated from SEM-energy-dispersive spectroscopic measurements. However, O K-edge near edge X-ray absorption fine structure spectra showed slight modification with annealing but a drastic change was observed in the spectra measured in total electron yield and total fluorescence yield measurements. This change is due to the difference like the interaction of oxygen ions with its neighbouring atoms on the surface and in the bulk of the films.

ChemFET Anion Sensor Based on MOF Nanoparticles.

Nanoparticles of metal-organic frameworks (nanoMOFs) possess the unusual combination of both internal and external surfaces. While internal surfaces have been the focus of fundamental and applications-based MOF studies, the chemistry of the external surfaces remains scarcely understood. Herein we report that specific ion interactions with nanoparticles of Cu(1,2,3-triazolate)2 (Cu(TA)2) resemble the Hofmeister behavior of proteins and the supramolecular chemistry of synthetic macromolecules. Inspired by these anion-selective interactions, we tested the performance of Cu(TA)2 nanoparticles as chemical field effect transistor (ChemFET) anion sensors. Rather than size-based selectivity, the detection limits of the devices exhibit a Hofmeister trend, with the greatest sensitivity towards anions perchlorate, iodide, and nitrate. These results highlight the importance of the pore-based supramolecular interactions, rather than localized donor-acceptor pairs, in designing MOF-based technologies.

Spectroscopic Investigation of the Interaction of Silicate Ions with Lead Carbonates Under Drinking Water Conditions.

The presence of lead has been identified as a critical health risk in drinking water systems serviced by Pb-bearing plumbing. Among several corrosion control strategies, the use of sodium silicates has attracted interest due to the advantages it offers compared to other approaches, such as phosphate dosage. However, the interaction of silicate ions with lead corrosion scales and other ubiquitous dissolved species such as Al ions in drinking water is not well understood. In this work, surface and bulk spectroscopic analysis of the solid scale is combined with quantitative analysis of the aqueous phase. A detailed spectroscopic probing of the transformations taking place on the solid phase enables us to develop a mechanistic framework for reports published in the last four years in the open literature, suggesting that silicates may not be an adequate corrosion control option in drinking water systems rich in solid lead carbonates. The spectroscopic data obtained demonstrate that in the presence of chlorine residual, silicates inhibit Pb(II) carbonates from oxidizing into less soluble Pb(IV) oxides thus, negatively impacting water quality. Furthermore, aluminum ions interact with silicates resulting in the formation of solid allophane phase over the lead scale surface, extending into the bulk. However, the formation of this new solid allophane phase does not protect against lead dissolution.

A DFT Study of Band-Gap Tuning in 2D Black Phosphorus via Li+, Na+, Mg2+, and Ca2+ Ions.

Black phosphorus (BP) and its two-dimensional derivative (2D-BP) have garnered significant attention as promising anode materials for electrochemical energy storage devices, including next-generation fast-charging batteries. However, the interactions between BP and light metal ions, as well as how these interactions influence BP's electronic properties, remain poorly understood. Here, we employed density functional theory (DFT) to investigate the effects of monovalent (Li+ and Na+) and divalent (Mg2+ and Ca2+) ions on the valence electronic structure of 2D-BP. Molecular orbital analysis revealed that the adsorption of divalent cations can significantly reduce the band gap, suggesting an enhancement in charge transfer rates. In contrast, the adsorption of monovalent cations had minimal impact on the band gap, suggesting the preservation of 2D-BP's intrinsic electrical properties. Energetic and charge analyses indicated that the extent of charge transfer primarily governs the ability of ions to modulate 2D-BP's electronic structure, especially under high-pressure conditions where ions are in close proximity to the 2D-BP surface. Moreover, charge polarization calculations revealed that, compared with monovalent cations, divalent cations induced greater polarization, disrupting the symmetry of the pristine 2D-BP and further influencing its electronic characteristics. These findings provide a molecular-level understanding of how ion interactions influence 2D-BP's electronic properties during ion-intercalation processes, where ions are in close proximity to the 2D-BP surface. Moreover, the calculated diffusion barrier results revealed the potential of 2D-BP as an effective anode material for lithium-ion, sodium-ion, and magnesium-ion batteries, though its performance may be limited for calcium-ion batteries. By extending our understanding of interactions between ions and 2D-BP, this work contributes to the design of efficient and reliable energy storage technologies, particularly for the next-generation fast-charging batteries.

Advancing analytical and graphical methods for binary and ternary mixtures: The toxic interactions of divalent metal ions in human lung cells

Advancing analytical and graphical methods for binary and ternary mixtures: The toxic interactions of divalent metal ions in human lung cells

The role of multivalent cations in determining the cross-linking affinity of alginate hydrogels: A combined experimental and modeling study

This study explores the development of a comprehensive mathematical model to predict the cross-link density of alginate hydrogels using varying concentrations of divalent and trivalent ions. By systematically investigating the effects of Ca²⁺, Ba²⁺, Cu²⁺, Sr²⁺, Mg²⁺, Fe3⁺ and Al³⁺, the research describes the relationship between ion concentration and cross-link density. Experimental data reveals that the type and concentration of these ions critically influence the mechanical properties of the resulting hydrogels, with trivalent ions such as Fe³⁺ forming stronger, triple cross-links that significantly enhance the hydrogel's mechanical strength. Among the divalent ions, the trend in binding affinity is as follows: Ba²⁺ with the highest affinity followed by Sr²⁺, Ca²⁺ and Cu²⁺, while Mg²⁺ stands out with the lowest affinity, significantly differing from the others. The deviation of Cu²⁺ (transition metal ion) from the expected trend in ion interactions suggests that coordination chemistry, along with ionic radius, valence, and cation coordination abilities, plays a significant role in determining interaction strength with alginate. The proposed model, enhanced with fitting parameters k1 and k2 to account for ion-specific effects, leverages the unique binding affinities and coordination chemistry of each ion to tailor alginate hydrogels for specific applications. The parameter k1 reflects the affinity of the ions for the alginate chains, while k2 captures the coordination abilities and cross-linking efficiency. This work not only advances the understanding of ion-mediated cross-linking in alginate systems but also offers a valuable tool for the design and optimization of hydrogels with precise mechanical properties governed by various applications.

An Isoniazid-Based reversible Schiff base chemosensor for Multi-Analyte (Cu2+, Ni2+, Hg2+) detection

Isoniazid-based Schiff base N’-(furan-2-ylmethylene)isonicotinohydrazide (FINH) has been synthesized. FINH has proven its ability to selectively sense and respond to Cu2+, Ni2+, and Hg2+, which shows its potential as a chemosensor. UV–visible experiments, the absorption band (at 360 nm) of FINH shifted with the gradual addition of Cu2+, Ni2+, and Hg2+. A significant quenching in the emission band of FINH in fluorescence spectra has been observed with the addition of analytes at the physiological pH range. Cyclic voltammetric experiments have been conducted to determine the electron transfer process that occurs during the complexation of FINH with analytes. Moreover, the interactions of FINH-metal ions are reversible, and their reversible behavior has been demonstrated with the Na2EDTA solution. The binding insights among FINH and Cu2+, Ni2+, and Hg2+ are explained by IR spectral study. Additionally, the FINH works within the appreciable detection limit of 9.472 x 10−7 M (for Cu2+), 7.685 x 10−7 M (for Ni2+) and 2.411 x 10−7 M (for Hg2+), limit of quantitation of 3.15 x 10−6 M (for Cu2+), 2.561 x 10−6 M (for Ni2+) and 8.036 x 10−7 M (for Hg2+). Applying this isoniazid-based reversible chemosensor in analyzing real samples demonstrates its practicality and effectiveness for multi-analyte detection. This sensor could consistently measure metal ion concentrations in various environmental and biological samples, providing a valuable tool for monitoring pollutants and evaluating exposure risks.

Optimized freeze-dried solid-dispersions boost naringin solubility, antibacterial and in-vitro anticancer activity

Naringin (NRG) is a water insoluble glycoside having wide range of therapeutic efficacy. Its efficacy is limited due to its poor water solubility and bioavailability. In the current research, solid dispersions (SDs) were prepared by freeze drying method using different carriers KollidonVA64, KollidonVA30, Soluplus and Poloxamer188. The prepared binary SDs were characterized for solubility and dissolution study to select the optimized composition and further ternary SDs was prepared with carrier blend (KollidonVA64 and Soluplus). Finally, the ternary SDs (F6) was evaluated for solid state characterization (DSC, XRD, SEM), drug polymer interaction (IR), in vitro antioxidant, antimicrobial as well as cell viability study against neuroblastoma cell. The binary SDs developed with KollidonVA64 and Soluplus showed greater solubility than KollidonVA30 and Poloxamer188. The ternary SDs (F6), showed a significant enhancement in the saturation solubility and dissolution than binary SDs (F1-F4). The binary SDs (F1-F4) displayed the maximum release in 120 min (73.5±2.8 to 94.6±3.1%), whereas the ternary SDs (F6) showed the maximum release in 60 min (99.2±1.6%). The spectroscopy results confirm the formation of a stable dispersion and no drug polymer interaction was observed. The thermogram, diffractogram and microscopic image confirms the conversion of crystalline NRG to amorphous form. These findings support the results of saturation solubility and dissolution data. The in vitro antioxidant, antimicrobial and cytotoxicity assessment displayed a greater activity of developed NRG SDs than the free NRG. The enhancement in the results may be due to the enhanced solubility of NRG after formation of SDs using the KollidonVA64 and Soluplus carrier blend.

Using multi‐component carbon composite as current collector in ultra‐battery

AbstractThis study introduces a multi‐component composite as a substitute for lead grids in ultra‐battery structures. The presented composite decreases the weight and simultaneously extends the cycle life of the traditional lead‐acid battery. Overall, UBZCP (the sample containing metal oxides and polyaniline), as the best sample, increases the cyclic stability by 3.3 and 1.4 times under high rate partial state of charge (HRPSoC) mode, compared to Native and UB450 samples. Metal oxides predominantly enhance the electrical conductivity of carbon‐based composites due to catalytic effects in the reduction of graphene oxide during heat treatment. Poly aniline shows considerably positive effect of electrochemical performance due to the high pseudo‐capacitive properties, high interaction of lead ions and the nitrogen in the polymer chains and accordingly hydrogen evolution reaction (HER) inhibition. The synergistic effect of polyaniline and metal oxides makes the best performance in the UBZCP sample achieve. Also, the UBZCP sample represented an enhancement of about 1.21 and 1.39 times in battery life and specific capacity under deep discharge mode compared to the Native sample. As a result, the introduced multi‐component composite making a 3D conductive network, facilitates Pb/PbSO4 reaction reversibility, and reduces the lead sulfate crystal size.

Hierarchical ion interactions in the direct air capture of CO2 at air/aqueous interfaces.

The direct air capture (DAC) of CO2 using aqueous solvents is plagued by slow kinetics and interfacial barriers that limit effectiveness in combating climate change. Functionalizing air/aqueous surfaces with charged amphiphiles shows promise in accelerating DAC; however, insight into these interfaces and how they evolve in time remains poorly understood. Specifically, competitive ion interactions between DAC reagents and reaction products feedback onto the interfacial structure, thereby modulating interfacial chemical composition and overall function. In this work, we probe the role of glycine amino acid anions (Gly-), an effective CO2 capture reagent, that promotes the organization of cationic oligomers at air/aqueous interfaces. These surfaces are probed with vibrational sum frequency generation spectroscopy and molecular dynamics simulations. Our findings demonstrate that the competition for surface sites between Gly- and captured carbonaceous anions (HCO3-, CO32-, carbamates) drives changes in surface hydration, which in turn tunes oligomer ordering. This phenomenon is related to a hierarchical ordering of anions at the surface that are electrostatically attracted to the surface and their ability to compete for interfacial water. These results point to new ways to tune interfaces for DAC via stratification of ions based on relative surface propensities and specific ion effects.

Spin-Lifetime Probe for Detecting Intramolecular Noncovalent Interaction in Organic Semiconductors.

Intramolecular noncovalent interaction (INCI), a crucial strategy for effectively enhancing molecular planarity and extending π-electron delocalization in organic semiconductors (OSCs), has played an increasingly important role in optoelectronic applications. However, though the INCI formation is regularly considered to improve the device performance by literature, there is no feasible approach to directly and reliably characterizing its formation in practical-OSC films thus far. Here in this study, by theoretical analysis and calculation, the generation of INCIs in OSCs is found, normally consisting of relatively heavy elements, such as O···Se, O···S, N···S interactions, etc., can induce enhanced strength of spin-orbit coupling, the primary factor dominating spin lifetime in OSCs. Based on this newly discovered theory, spin lifetime is creatively employed as a probe for sensitively detecting INCIs in OSC films via spin valves or field-induced electron paramagnetic resonance, respectively. This study will highly promote academic and applicable developments of the cross-cutting frontier research field between organic spintronics and electronics.

Nanoflower-like NiCoFe layered hydroxide by in-situ electrochemical corrosion as highly efficient electrocatalyst for water oxidation

Layered double hydroxides have been widely applied for oxygen evolution reaction (OER) in the alkaline water electrolysis. However, the issues of poor connection between the catalyst and nickel foam and the specific mechanisms for active sites has not been fully documented. In this study, the in-situ nickel foam etching in a mixed solution of ferric chloride and cobalt nitrate at low temperatures was adopted for NiCoFe layered ternary hydroxides (NiCoFe LTHs) synthesis with a better tight integration. Physicochemical characterization indicated that the NiCoFe LTHs could grow directly through corroding nickel foam with a nano-flower-like morphology and structures. That is favorable for electron transfer from the catalytic layer to the conductive substrate. With the transition metal ions interaction and the tight integration construction, NiCo1Fe4-LTH-T60/NF presented an enhanced electrolysis performance with the overpotential of 234 mV (1.464 V vs. RHE) at current density of 100 mA cm−2 in 1 M KOH electrolyte. The Tafel slope for NiCo1Fe4-LTH-T60/NF electrode was 36.19 mV dec−1 for an enhanced OER kinetics. Besides, it demonstrated faster interfacial charge transfer process, better intrinsic electrochemical activity and stability in large current stability testing. It was revealed that the synergistic effect of the transition metal ions interaction enhancement and the mechanism of oxygen evolution elementary reaction for NiCo1Fe4-LTH-T60/NF during the water electrolysis by the electrochemical and theoretical calculation. This work provides theoretical basis and experimental support for the design and synthesis of future OER catalyst and substrate, which is significant for hydrogen and oxygen generation from water electrolysis.

Synergistic effects of MXene and Co3O4 in composite electrodes: High-performance energy storage solutions

The development of high-performance electrode materials is crucial for advancing supercapacitor technology. The two-dimensional layered structure of MXene (Ti3C2Tx) presents high conductivity, abundant surface functional groups and accessible ion interaction between layers. However, the MXene suffers from the layer aggregation. To overcome this issue, we synthesized a composite material combining MXene with cobalt oxide (Co3O4) to enhance electrochemical performance in supercapacitors. MXene’s two-dimensional layered structure, high conductivity, and abundant surface functional groups allow for efficient ion intercalation, while Co3O4 contributes high theoretical capacitance and rich oxidation states. The resulted MXene/Co3O4 composite exhibits an impressive areal capacitance of 6.456F/cm2 at a current density of 3 mA/cm2, maintaining 90.52 % capacitance retention at 30 mA/cm2, and 81.37 % capacity after 5000 charge–discharge cycles. Additionally, the asymmetric supercapacitor (ASC) device fabricated using the MXene/Co3O4 composite achieves a power density of 6.41 mW/cm2 at an energy density of 0.37 mWh/cm2, with 82.3 % capacitance retention after 5000 cycles. These results demonstrate that the MXene/Co3O4 composite material is a promising candidate for high-performance supercapacitors, offering significant improvements in rate capability and long-term cycling stability.

Modeling Water Clusters: Spectral Analyses, Gaussian Distribution, and Linear Function during Time

Our experimental and theoretical studies have consistently revealed the presence of water clusters in various environments, particularly under hydrophobic conditions, where slower hydrogen ion interactions prevail. Crucial methods like Nuclear Magnetic Resonance (NMR) and Fourier Transform Infrared (FTIR) method have played a pivotal role in our understanding of these clusters, unveiling their potential medical applications. The stability and behavior of these clusters can be influenced by factors such as metal ions’ presence, leading to stable clusters’ formation. This potential for medical applications should inspire hope and further research. Moreover, our research has revealed that water clusters exhibit characteristics of dissipative structures, demonstrating the self-organization under physical, chemical, or thermal changes akin to Rayleigh–Benard convection cells. This dynamic and significant behavior supports the notion that water’s role transcends simple chemistry, potentially influencing biological processes at a fundamental level. The interaction of water clusters with their environment and the ability to maintain non-equilibrium states through the energy exchanges further underscores their complexity and significance in both natural and technological contexts. Water filtration is a process for improving water quality. The effect is re-structuring hydrogen bonds and structuring water clusters, most of which are hexagonal. In our research, we applied filtered water using patented EVOdrop Swiss technology.

Effects of electrode/electrolyte materials on heavy-metal removal in industrial wastewater with flow capacitive deionization method

The expansion of industrial facilities poses a significant environmental risk due to the generation of extensive wastewater containing complex components that effluent human health. Flow-electrode Capacitive Deionization (FCDI) technology has emerged as a promising solution for wastewater treatment due to its unlimited adsorption capacity and continuous long-term operations compared to conventional systems. This study investigates the efficiency of the FCDI system in purifying industrial wastewater by extracting complex heavy metal ions, intending to achieve complete recycling and zero discharge. Different electrolyte/electrode materials were investigated to achieve high removal efficiency, including electrolytes such as sodium chloride (NaCl) and sodium sulfate (Na2SO4), and electrodes such as active carbon (AC) and C65 carbon black (C65 CB) used in lithium-ion batteries. We found that the innovative combination of Na2SO4 electrolyte with 0.1 g of C65 CB exhibited an exceptional salt removal efficiency of 90 %, surpassing NaCl electrolyte which showed 68 % efficiency. Additionally, we observed higher adsorption with C65 CB slurry compared to AC when using Na2SO4 electrolyte. To deepen our insights, Molecular Dynamics (MD) simulations were conducted to explore heavy metal ions interactions with electrode/electrolyte and membrane materials under an electric field. The results indicated that Ni2+ ions had the highest passage rate of 80 % across the membrane, followed by Cr2+, Cu2+, and Zn2+. Furthermore, superior adsorption of Ni2+ ions onto the C65 CB electrode was noted, contributing to enhanced charge transfer and overall conductivity. Furthermore, we evaluated the economic and environmental implications associated with implementing the FCDI system in practical. This study presents a novel approach by using C65 carbon black (CB) with Na2SO4 as the electrolyte, indicating high adsorption efficiency at low carbon loading electrode. This combination offers a cost-effective and sustainable solution for improving complex heavy metal ion removal in FCDI systems. Overall, our study’s findings significantly contribute to offering crucial insights into optimizing FCDI technology for efficient heavy metal ions removal in industrial wastewater treatment using lithium-ion battery anode/cathode electrode material.

Synergistic enhancement of dewatering of montmorillonite-containing coal slime by novel combined filter aid: an experimental and simulation study

ABSTRACT The efficient dewatering of montmorillonite (Mt)-containing coal slime is still an urgent problem to be solved in coal preparation plant. In this study, the dewatering effect of poly(o-phenylenediamine)/Poly dimethyl diallyl ammonium chloride (POPD/PDADMAC) combined filter aid on Mt-containing coal slime was studied. The dewatering performance of combined filter aid was investigated by vacuum filtration test. The action mechanism of combined filter aid was revealed by contact angle, zeta potential, cake pore and atomic force microscope (AFM). The co-adsorption principle of the combined filter aid was elucidated based on density functional theory (DFT) and molecular dynamics simulation (MD). Compared to PDADMAC, the combined filter aid has better performance for dewatering of Mt-containing coal slime, and has the advantage of low reagent dosage. The combined filter aid can greatly reduce the Mt potential, increase the Mt contact angle, and increase the porosity of the filter cake. There was a co-adsorption effect between the combined filter aid. Specifically, there were ion–dipole interaction, cation–π interaction and Cl ions bridged electrostatic interaction between POPD and PDADMAC. This study has developed a novel combined filter aid, which provides theoretical and technical support for the high-efficiency pressure filtration dewatering of Mt-containing coal slime in coal preparation plants.

Significantly Enhanced Electromagnetic Wave Absorption Performances and Corresponding Mechanism of LaMn1-xFexO3 Perovskites

Improving the performance of LaMnO3 perovskite is essential to make it an efficient and ultra-light electromagnetic wave (EMW) absorbing material. In this work, LaMn1-xFexO3 powders (x = 0, 0.1, 0.2, 0.3, 0.4, 0.5) were synthesized by controlling the doping of Fe3+ ions at the B-site using the citric acid-assisted sol-gel method. The effects of Fe3+ ions doping content on crystal structures, magnetic properties and EMW absorption performances were investigated. The obtained LMFO-4 sample exhibited a minimal reflection loss of -54.99 dB at 13.68 GHz, with an adequate absorption bandwidth (RL < -10 dB) spanning 4.56 GHz (11.6∼16.16 GHz) at a matching layer thickness of 2.0 mm. The exceptional EMW absorption performances could be attributed to the Jahn-Teller effect, the double-exchange interactions and the magnetic interactions of Mn and Fe ions. Furthermore, the Computer Simulation Technology (CST) simulations demonstrated that the Radar Cross Section (RCS) value of LMFO-4 was lower than -25.10 dBm2 across angles ranging from -90° to 90° with a thickness of 2.0 mm, indicating the remarkable radar wave attenuation ability. These insights provided valuable guidance for advancing perovskite-based materials tailored for efficient and ultra-light electromagnetic wave absorption applications.

Effect of magnetic field on deceleration of ion beam in plasma with ion-acoustic turbulence

The deceleration of a monoenergetic rarefied ion beam in nonisothermal plasma in a constant magnetic field has been studied. It is shown how ion-acoustic turbulence generated by a current along the magnetic field leads to an effective decrease in the velocity of ions moving with a speed higher than the speed of ion sound. When an ion beam is injected into plasma across the magnetic field, the trajectory of the ions has the form of a contracting spiral elongated along the magnetic field. The deceleration occurs due to the Cherenkov interaction of ions with ion-acoustic waves and stops when the ion velocity decreases to the speed of ion sound. The braking lengths and the beam velocity components, which are set at the moment of stopping braking, are found. After the end of deceleration, the ions move with constant velocity in a spiral along the magnetic field.

New thermodynamic insights into pregabalin interactions with H+, Na+, Mg2+, Ca2+, Cu2+, Zn2+: Equilibrium constants, enthalpy changes and sequestering ability

The thermodynamics of the interaction between (S)-(+)-3-aminomethyl-5-methylhexanoic acid (pregabalin) and protons was studied potentiometrically at different temperatures (288.15 ≤ T/K ≤ 310.15), ionic strengths (0.16 ≤ I/mol kg−1(H2O) ≤ 0.97, NaCl), (0.11 ≤ I/mol kg−1(H2O) ≤ 1.11, (C2H5)4NI), (0.10 ≤ I/mol kg−1(H2O) ≤ 1.03, NaClO4, only at T = 298.15 K). The protonation constants at infinite dilution and the corresponding enthalpy change values were determined, as well as their parameters for the dependence on the temperature and ionic strength. The results showed that the protonation reactions are exothermic, and that the entropic contribution is the driving force of the processes.Formation constants of pregabalin (L) with Zn2+, Cu2+, Ca2+, and Mg2+ were determined in NaCl(aq) at different ionic strength values, at 298.15 K. Different speciation models were proposed for the various metal/Pregabalin systems: ZnHL2+, ZnLOH0(aq), CuL+, CuL20(aq), CaL+, CaHL2+, and MgL+, depending on the different acid-base properties of the metals and the possible formation of sparingly soluble species. The modelling of the thermodynamic formation parameters respect to the temperature and ionic strength variation was carried out by using both the Specific Ion Interaction Theory (SIT) and an extended Debye-Hückel type equation.Being Pregabalin an emerging contaminant, it was interesting to investigate its distribution in presence of the investigated metal cations in aqueous solution simulating both biological fluid (urine) and natural water (seawater).

Identification of a novel RHCE*Ce (829G > A) allele associated with absence of C and e antigens expression.

The Rh blood group antigens are encoded by the RHD and RHCE genes, which possess a remarkable degree of polymorphism owing to their high homologous structures. These variants of the RH genes can lead to absence or weak expression of antigens. Analysis of RHCE genotyping by Polymerase Chain Reaction (PCR-SSP) method specific to detect c.48G, c.48C, 109 bp insertion of IVS2, c.201A and c.307C and RhCE phenotyping, were conducted in 316 Chinese patients in previous study. One patient with discrepancy typing result was collected for further RhCE serologic typing using microcolumn gel method and tube method in saline using monoclonal antibodies. PacBio sequencing was performed for RHCE, RHD and RHAG complete sequence analysis. 3D molecular models of the protein with the wild-type and mutant residue were generated using the DynaMut web server. The effect of the mutation on the protein function was predicted by PolyPhen-2 software. One male patient of Chinese Han was detected with RHCE*C allele showed by PCR-SSP method but ccEE phenotype. Further PacBio sequencing identified one normal RHCE*cE allele and one RHCE*Ce allele carried a novel c.829G > A (p.Gly277Arg) variant, which the encoded amino acid located in the ninth transmembrane segment of RhCE protein. Crystallisation analysis of 3D molecular models revealed that the substitution at Arg277 leads to the formation of additional hydrogen bonds, including weak hydrogen bonds between multiple atoms. It also results in hydrophobic ion interactions between Arg277 and Ala244. This mutation is predicted to have a damaging effect on protein function. One novel RHCE*Ce allele with c.829G > A (p.Gly277Arg) variant was identified to resulting in the absence or weak expression of C and e antigens.