scholarly journals Structure–charge relationship – the case of hematite (001)

2015 ◽  
Vol 180 ◽  
pp. 55-79 ◽  
Author(s):  
Johannes Lützenkirchen ◽  
Frank Heberling ◽  
Filip Supljika ◽  
Tajana Preocanin ◽  
Nikola Kallay ◽  
...  
Keyword(s):  
Zeta Potential ◽  
Surface Structure ◽  
Surface Potential ◽  
Isoelectric Point ◽  
Water Structure ◽  
Aging Effect ◽  
Electrolyte Solutions ◽  
Hydroxyl Groups ◽  
Humid Atmosphere ◽  
Multidisciplinary Study

We present a multidisciplinary study on the hematite (001)–aqueous solution interface, in particular the relationship between surface structure (studiedviasurface diffraction in a humid atmosphere) and the macroscopic charging (studiedviasurface- and zeta-potential measurements in electrolyte solutions as a function of pH). Upon aging in water changes in the surface structure are observed, that are accompanied by drastic changes in the zeta-potential. Surprisingly the surface potential is not accordingly affected. We interpret our results by increasing hydration of the surface with time and enhanced reactivity of singly-coordinated hydroxyl groups that cause the isoelectric point of the surface to shift to values that are reminiscent of those typically reported for hematite particles. In its initial stages after preparation the hematite surface is very flat and only weakly hydrated. Our model links the entailing weak water structure with the observed low isoelectric point reminiscent of hydrophobic surfaces. The absence of an aging effect on the surface potentialvs.pH curves is interpreted as domination of the surface potential by the doubly coordinated hydroxyls, which are present on both surfaces.

scholarly journals Development of Highly Efficient, Glassy Carbon Foam Supported, Palladium Catalysts for Hydrogenation of Nitrobenzene

Nanomaterials ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 1172
Author(s):  
Ádám Prekob ◽  
Mahitha Udayakumar ◽  
Gábor Karacs ◽  
Ferenc Kristály ◽  
Gábor Muránszky ◽  
...  
Keyword(s):  
Zeta Potential ◽  
Glassy Carbon ◽  
Palladium Nanoparticles ◽  
Palladium Catalysts ◽  
Sucrose Solution ◽  
Supported Catalyst ◽  
Carbon Foam ◽  
Hydroxyl Groups ◽  
Polyurethane Elastomers ◽  
Oh Groups

Glassy carbon foam (GCF) catalyst supports were synthesized from waste polyurethane elastomers by impregnating them in sucrose solution followed by pyrolysis and activation (AC) using N2 and CO2 gas. The palladium nanoparticles were formed from Pd(NO3)2. The formed palladium nanoparticles are highly dispersive because the mean diameters are 8.0 ± 4.3 (Pd/GCF), 7.6 ± 4.2 (Pd/GCF-AC1) and 4.4 ± 1.6 nm (Pd/GCF-AC2). Oxidative post-treatment by CO2 of the supports resulted in the formation of hydroxyl groups on the GCF surfaces, leading to a decrease in zeta potential. The decreased zeta potential increased the wettability of the GCF supports. This, and the interactions between –OH groups and Pd ions, decreased the particle size of palladium. The catalysts were tested in the hydrogenation of nitrobenzene. The non-treated, glassy-carbon-supported catalyst (Pd/GCF) resulted in a 99.2% aniline yield at 293 K and 50 bar hydrogen pressure, but the reaction was slightly slower than other catalysts. The catalysts on the post-treated (activated) supports showed higher catalytic activity and the rate of hydrogenation was higher. The maximum attained aniline selectivities were 99.0% (Pd/GCF-AC1) at 293 K and 98.0% (Pd/GCF-AC2) at 323 K.

Measurement, analysis and prediction of amoxicillin oral dose stability from integrated molecular description approach and accelerated predictive stability (APS)

2020 ◽  
Vol 0 (0) ◽  
Author(s):  
Camille Merienne ◽  
Chloe Marchand ◽  
Samira Filali ◽  
Damien Salmon ◽  
Christine Pivot ◽  
...  
Keyword(s):  
Oral Dose ◽  
Shelf Life ◽  
Chromatographic Analysis ◽  
Water Adsorption ◽  
Degradation Mechanism ◽  
Oral Dosage ◽  
Hydroxyl Groups ◽  
Humid Atmosphere ◽  
Intramolecular Hydrogen ◽  
The Impact

AbstractBackgroundStability of low amoxicillin oral dosage form (5 mg) used in reintroduction drug test was not fully documented. Furthermore, the impact of (1) salt moiety of amoxicillin and (2) amoxicillin – excipient interactions upon the antibiotic formulation stability during the storage was not characterized so that the estimation of the pharmaceutical expiration date from shelf-life was uncertain. Thus, the main goal of this study was to estimate the shelf-life of two formulations of amoxicillin, using a semi-predictive methodology.MethodsAmoxicillin sodium (AS) and amoxicillin trihydrate (ATH), corresponding to 5-mg amoxicillin, were compounded with microcrystalline cellulose (MCC) in oral hard capsules which were, then, submitted to four environmental conditions (25 °C / 60% or 80% relative humidity (RH); 40 °C / 75% RH; 60 °C / 5% RH) in climatic chambers for 45 and 84 days. Therefore, the characterization of amoxicillin-MCC mixture was assessed by attenuated total reflectance Fourier-transform infrared spectroscopy (ATR-FTIR) The profiles of amoxicillin content (determined by stability indicating chromatographic method) as a function of storage time, temperature and RH were fitted to pre-defined kinetic models performed by accelerated predictive stability (APS).ResultsATR-FTIR analysis of AS, ATH, MCC and bulk specimens stored in heated and humid atmosphere confirmed water sorption to cellulose described by a broad and unresolved 3600 to 3000 cm−1 band associated with (1) general intramolecular and intermolecular hydrogen bonding between water and hydroxyl groups of the cellulose, and with (2) free hydroxyl in cellulose. Moreover, a dramatic decrease of absorption at 1776 and 1687 cm−1 respectively characteristic of the β-lactam ring (νC=O) and amide group (νC=O), was revealed as a consequence of AS and ATH degradation caused by moisturization of bulk. Amoxicillin degradation was established by chromatographic analysis showing faster AS degradation than ATH throughout time exposure. The combined effects of temperature – RH were successfully modeled by APS, where AS and ATH showed accelerated (auto-catalysis degradation mechanism) and linear degradation, respectively. The faster AS degradation was assumed to be linked to lower hydrogen donor to hydrogen acceptor count ratio and polar surface than ATH, increasing the probability of AS hydrolysis by water adsorption to AS-MCC solid dispersion (e.g., by reduction of protective intramolecular hydrogen bonds between AS molecules). Furthermore, the compounding which involved a drastic homogenization of solids may have affected the crystalline degree of MCC with an increase of amorphous phase more sensitive to water adsorption.ConclusionsThe improvement of amoxicillin compounding for oral dose forms might be rationalized by taking into account the molecular descriptors of salt moiety and excipients, improved by the choice of an appropriate process of production, characterized from infrared vibrational spectroscopy and chromatographic analysis and finally predicted from accelerated stability assays.

scholarly journals Impact of chosen force fields and applied load on thin film lubrication

Friction ◽  
2021 ◽  
Author(s):  
Thi D. Ta ◽  
Hien D. Ta ◽  
Kiet A. Tieu ◽  
Bach H. Tran
Keyword(s):  
Thin Film ◽  
Shear Stress ◽  
Surface Structure ◽  
Rheological Properties ◽  
Surface Potential ◽  
Applied Load ◽  
Velocity Slip ◽  
Thin Film Lubrication ◽  
Lubrication Performance ◽  
Film Lubrication

AbstractThe rapid development of molecular dynamics (MD) simulations, as well as classical and reactive atomic potentials, has enabled tribologists to gain new insights into lubrication performance at the fundamental level. However, the impact of adopted potentials on the rheological properties and tribological performance of hydrocarbons has not been researched adequately. This extensive study analyzed the effects of surface structure, applied load, and force field (FF) on the thin film lubrication of hexadecane. The lubricant film became more solid-like as the applied load increased. In particular, with increasing applied load, there was an increase in the velocity slip, shear viscosity, and friction. The degree of ordering structure also changed with the applied load but rather insignificantly. It was also significantly dependent on the surface structure. The chosen FFs significantly influenced the lubrication performance, rheological properties, and molecular structure. The adaptive intermolecular reactive empirical bond order (AIREBO) potential resulted in more significant liquid-like behaviors, and the smallest velocity slip, degree of ordering structure, and shear stress were compared using the optimized potential for liquid simulations of united atoms (OPLS-UAs), condensed-phase optimized molecular potential for atomic simulation studies (COMPASS), and ReaxFF. Generally, classical potentials, such as OPLS-UA and COMPASS, exhibit more solid-like behavior than reactive potentials do. Furthermore, owing to the solid-like behavior, the lubricant temperatures obtained from OPLS-UA and COMPASS were much lower than those obtained from AIREBO and ReaxFF. The increase in shear stress, as well as the decrease in velocity slip with an increase in the surface potential parameter ζ, remained conserved for all chosen FFs, thus indicating that the proposed surface potential parameter ζ for the COMPASS FF can be verified for a wide range of atomic models.

Electrokinetic Potential for Characterization of Nanosctructured Solid Flat Surfaces

2013 ◽  
Vol 25 ◽  
pp. 31-39 ◽  
Author(s):  
Zdeňka Kolská ◽  
Nikola Slepičková Kasálková ◽  
Jakub Siegel ◽  
Václav Švorčík
Keyword(s):  
Zeta Potential ◽  
Isoelectric Point ◽  
Electrokinetic Potential ◽  
Characteristic Parameter ◽  
Metal Nanostructures ◽  
Gold Deposition ◽  
Fast Analysis ◽  
Flat Surfaces ◽  
Acceptable Method ◽  
Point Determination

Electrokinetic potential (zeta potential) is a characteristic parameter for description of the surface chemistry of solid flat materials and it can be used for a fast analysis of materials modified by different chemical or physical methods. Due to its sensitivity, zeta potential is able to distinguish surface modified by coating with monolayers of various materials or nanostructures created after plasma treatment. Also metal nanostructures deposited on surfaces can be characterized by zeta potential. It can also be used for isoelectric point determination of materials. We present data on zeta potential in 0.001 mol/dm3 KCl at constant pH7.0 and also in pH range (2.5-7.0) for isoelectric point determination for pristine polymers PET, PTFE, PS, LDPE, HDPE, PLLA, PVF, PVDF, PMP and polyimides (Upilex R, Upilex S, Kapton). The zeta potential of selected polymers, modified by plasma and by chemical coatings (e.g. by biphenyldithiol or polyethyleneglycol) or by gold deposition was measured too. Zeta potentials of these modified materials were also studied to confirmation that electrokinetic analysis is acceptable method for their fast description.

The effects of electrolyte concentration, ion species and pH on the zeta potential and electrokinetic charge density of montmorillonite

Clay Minerals ◽  
2006 ◽  
Vol 41 (4) ◽  
pp. 853-861 ◽  
Author(s):  
E. E. Saka ◽  
C. Güler
Keyword(s):  
Zeta Potential ◽  
Charge Density ◽  
Negative Charge ◽  
Electrolyte Concentration ◽  
Great Influence ◽  
Electrolyte Solutions ◽  
Ionic Species ◽  
Positive Sign ◽  
Ion Species ◽  
Influence Of Ph

AbstractIn this study, the influence of pH, electrolyte concentration and type of ionic species (such as LiCl, NaCl, KCl, RbCl, CsCl, CaCl2, AlCl3) on the electrokinetic properties (zeta potential and electrokinetic charge density) of montmorillonite has been quantified. The zeta potential of montmorillonite particles did not change significantly with change in pH. The valencies of the ions have proven to have a great influence on the electrokinetic behaviour of the suspension. There is a gradual decrease in the zeta potential (from —24 mV to —12 mV) with increase in monovalent electrolyte concentration (from 10-4 M to 10-1 M). At any monovalent electrolyte concentration, the magnitude of the zeta potential increased with the electrolytes in the order Li+ > Na+ > K+ > Rb+ > Cs+. The zeta potential of the montmorillonite minerals in CaCl2 solutions illustrated the same behaviour as the monovalent cations. Less negative values were obtained for the CaCl2 electrolyte (∼–10 mV) due to the greater valence of the ions. A sign reversal was observed at an AlCl3 concentration of 5 x 10-4 M, and, at greater concentrations, zeta potential values had a positive sign (∼20 mV).The electrokinetic charge density of montmorillonite showed similar trends of variation in mono and divalent electrolyte solutions. Up to concentrations of ∼10-3 M, it remained practically constant at ∼0.5 x 10-3Cm-2, while for greater electrolyte concentrations the negative charge produced more negative values (–16 x 10-3Cm-2). The electrokinetic charge density of montmorillonite particles was constant at low AlCl3 concentrations, but at certain concentrations it increased rapidly and changed sign to positive.

Adsorption of Benzene from Aqueous Solution Using Base Modified Expanded Perlite

2012 ◽  
Vol 622-623 ◽  
pp. 1779-1783
Author(s):  
Richard Appiah-Ntiamoah ◽  
Xuan Thang Mai ◽  
Francis W.Y. Momade ◽  
Hern Kim
Keyword(s):  
Zeta Potential ◽  
Adsorption Capacity ◽  
Linear Regression Analysis ◽  
Basic Medium ◽  
Maximum Adsorption Capacity ◽  
Hydroxyl Groups ◽  
Expanded Perlite ◽  
Oh Groups ◽  
Base Solution ◽  
Ph Range

In this study, the adsorption capacity of expanded perlite (EP) for benzene at low concentrations in water was investigated after EP was treated with sodium hydroxide (NaOH). IR spectra used to characterize the modified EP showed that there was no bonding between NaOH and the hydroxyl groups on the surface of EP. However, the NaOH provided a basic medium for negatively charged surface oxide ions (-SO-) to form on EP. This fact was corroborated by pH readings of the modification solution. This reduced in pH from 10 to 9 at the end of the reaction which indicated that the hydroxyl OH- groups on the EP underwent deprotonation and hence releases H+ into the solution, and also positive sites on EP adsorbed OH- ions from the base solution. Mahir et al. in their paper Zeta potential of unexpanded and expanded perlite samples in various electrolyte media confirmed that EP has no isoelectric point and exhibits negative zeta potential in the pH range of 2-11. The surface oxides (-SO-) were believed to have given EP it adsorptive potential. Adsorption isotherm values correlated reasonably well with the Langmuir isotherm model and it parameters (qo and K) were obtained using linear regression analysis. A maximum adsorption capacity (qo) value of 19.42 mg/g was achieved.

Tumor Targeting of Plasmid DNA by Dextran Conjugation Based on Metal Coordination

2005 ◽  
Vol 288-289 ◽  
pp. 109-112
Author(s):  
H. Hosseinkhani ◽  
T. Aoyama ◽  
O. Ogawa ◽  
Yasuhiko Tabata
Keyword(s):  
Gene Expression ◽  
Zeta Potential ◽  
Plasmid Dna ◽  
Tumor Targeting ◽  
Metal Coordination ◽  
Hydroxyl Groups ◽  
Negative Zeta Potential

Tumor targeting of plasmid DNA was achieved through the conjugation of dextran derivative with chelate residue based on metal coordination. Spermine (Sm) was chemically introduced to the hydroxyl groups of dextran to obtain dextran-Sm derivative. A negative zeta potential of plasmid DNA became almost 0 mV by the Zn2+-coordinated conjugation with the dextran-Sm When the dextran-Sm-plasmid DNA conjugate with Zn2+ coordination was intravenously injected to mice subcutaneously bearing Meth-AR-1 fibrosarcoma, the dextran- Sm-plasmid DNA conjugate significantly enhanced the level of gene expression in the tumor, in contrast to free plasmid DNA..

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