Modeling of the Association of Metal Ions with Heterogeneous Environmental Sorbents

1994 ◽  
Vol 353 ◽  
Author(s):  
John C. Westall
Keyword(s):  
Metal Ions ◽  
Surface Complexation ◽  
Empirical Models ◽  
Mechanistic Models ◽  
Solution Composition ◽  
Wide Range ◽  
Environmental Materials ◽  
Semi Empirical ◽  
Spectrum Model ◽  
Leonardite Humic Acid

AbstractThe use of mechanistic (surface-complexation, electric-double layer) and semi-empirical (affinity spectrum) models for representation of the association of metal ions with heterogeneous environmental materials, such as humic acids and soil particle surfaces, is compared. It is seen that mechanistic models are not nearly as mechanistic as one generally assumes, and that semi-empirical models are much more valuable than one might assume by comparison to simple Kd, models. A semi-empirical discrete-log-K-spectrum model was used to describe the binding of Co(II), as a function of pH and NaClO4 concentration, to two environmental substrates: leonardite humic acid and a kaolinitic subsoil. Excellent agreement of the model and the data was obtained over a wide range of solution composition. These models appear to be the most promising among several alternatives for modeling interactions of metal ions with complex heterogeneous environmental materials over a wide range of solution composition.

Solution chemistry effects on the solvation shell of metal ions

2020 ◽  
Author(s):  
Xiangwen Wang ◽  
Dimitrios Toroz ◽  
Seonmyeong Kim ◽  
Simon Clegg ◽  
Gun-Sik Park ◽  
...  
Keyword(s):  
Metal Ions ◽  
Pure Water ◽  
Solvation Shell ◽  
Solution Chemistry ◽  
Chemical Characteristics ◽  
Velocity Autocorrelation Function ◽  
Ionic Solvation ◽  
General Terms ◽  
Alkaline Earth Metal Ions ◽  
Wide Range

<div> <p>As natural aqueous solutions are far from being pure water, being rich in ions, the properties of solvated ions are of relevance for a wide range of systems, including biological and geochemical environments. We conducted ab initio and classical MD simulations of the alkaline earth metal ions Mg<sup>2+</sup> and Ca<sup>2+</sup> and of the alkali metal ions Li<sup>+</sup>, Na<sup>+</sup>, K<sup>+</sup> and Cs<sup>+</sup> in pure water and electrolyte solutions containing the counterions Cl<sup>–</sup> and SO<sub>4</sub><sup>2–</sup>. Through a detailed analysis of these simulations, this study reports on the effect of solution chemistry (composition and concentration of the solution) to the ion–water structural properties and interaction strength, and to the dynamics, hydrogen bond network, and low-frequency dynamics of the ionic solvation shell. Except for the ion–water radial distribution function, which is weakly dependent on the counter-ions and concentrations, we found that all other properties can be significantly influenced by the chemical characteristics of the solution. Calculation of the velocity autocorrelation function of magnesium ions, for example, shows that chlorine ions located in the second coordination shell of Mg<sup>2+</sup> weaken the Mg(H<sub>2</sub>O)<sub>6</sub><sup>2+</sup> hydration ‘cage’ of the cation. The result reported in this study suggest that ionic solvation shell can be significantly influenced by the interactions between other ions present in solution ions, especially those of opposite charge. In more general terms, the chemical characteristics of the solution, including the balance between ion-solvent and ion-ion interactions, could result in significant differences in behavior and function of the ionic solvation shell.</p> </div>

scholarly journals Recent developments in materials used for the removal of metal ions from acid mine drainage

2021 ◽  
Vol 11 (2) ◽  
Author(s):  
Tebogo M. Mokgehle ◽  
Nikita T. Tavengwa
Keyword(s):  
Heavy Metal ◽  
Surface Water ◽  
Acid Mine Drainage ◽  
Metal Ions ◽  
Mine Drainage ◽  
Acid Mine ◽  
Adsorption Capacities ◽  
Ion Imprinted ◽  
Wide Range ◽  
Ion Imprinted Polymers

AbstractAcid mine drainage is the reaction of surface water with sub-surface water located on sulfur bearing rocks, resulting in sulfuric acid. These highly acidic conditions result in leaching of non-biodegradeable heavy metals from rock which then accumulate in flora, posing a significant environmental hazard. Hence, reliable, cost effective remediation techniques are continuously sought after by researchers. A range of materials were examined as adsorbents in the extraction of heavy metal ions from acid mine drainage (AMD). However, these materials generally have moderate to poor adsorption capacities. To address this problem, researchers have recently turned to nano-sized materials to enhance the surface area of the adsorbent when in contact with the heavy metal solution. Lately, there have been developments in studying the surface chemistry of nano-engineered materials during adsorption, which involved alterations in the physical and chemical make-up of nanomaterials. The resultant surface engineered nanomaterials have been proven to show rapid adsorption rates and remarkable adsorption capacities for removal of a wide range of heavy metal contaminants in AMD compared to the unmodified nanomaterials. A brief overview of zeolites as adsorbents and the developent of nanosorbents to modernly applied magnetic sorbents and ion imprinted polymers will be discussed. This work provides researchers with thorough insight into the adsorption mechanism and performance of nanosorbents, and finds common ground between the past, present and future of these versatile materials.

scholarly journals DFT calculation and assignment of vibrational spectra of aryl and alkyl chlorophosphates

2014 ◽  
Vol 12 (2) ◽  
pp. 153-163
Author(s):  
Viktor Anishchenko ◽  
Vladimir Rybachenko ◽  
Konstantin Chotiy ◽  
Andrey Redko
Keyword(s):  
Vibrational Spectra ◽  
Basis Sets ◽  
Heavy Atoms ◽  
Wide Range ◽  
Complete Assignment ◽  
Key Factor ◽  
Polarization Functions ◽  
Experimental Values ◽  
Semi Empirical ◽  
Good Agreement

AbstractDFT calculations of vibrational spectra of chlorophosphates using wide range of basis sets and hybrid functionals were performed. Good agreement between calculated and experimental vibrational spectra was reached by the combination of non-empirical functional PBE0 with both middle and large basis sets. The frequencies of the stretching vibrations of the phosphate group calculated using semi-empirical functional B3LYP for all basis sets deviate significantly from the experimental values. The number of polarization functions on heavy atoms was shown to be a key factor for the calculation of vibrational frequencies of organophosphates. The importance of consideration of all the stable rotamers for a complete assignment of fundamental modes was shown.

scholarly journals Removal of Chromium and Nickel from Electroplating Wastewater Using Magnetite Particulate Adsorbent: (1) Effect of pH, Contact Time and Dosage, (2) Adsorption Isotherms and Kinetics

2016 ◽  
Vol 10 (7) ◽  
pp. 222 ◽  
Author(s):  
Donatus Dube ◽  
Champaklal T. Parekh ◽  
Bothwell Nyoni
Keyword(s):  
Metal Ions ◽  
City Council ◽  
Optimum Process ◽  
Order Kinetic ◽  
Heavy Load ◽  
Nickel Ions ◽  
Wide Range ◽  
Adsorption Processes ◽  
Wastewater Samples ◽  
Electroplating Process

Wastewater discharged into municipal sewer systems from electroplating process plants contains a heavy load of metal ions and often requires pre-discharge treatment. Treatment of wastewater to reduce the concentration of metal ions employing an adsorption process has been studied using a wide range of adsorbents. In this work, the concentrations of chromium and nickel ions in wastewater samples from a local electroplating shop were found to be above the limits set out by the Bulawayo City Council, and the Environmental Management Agency, a statutory agency under the Ministry of Environment and Tourism, Government of Zimbabwe. Furthermore, the removal of chromium and nickel ions from the wastewater using magnetite as an adsorbent is studied. Magnetite particulate adsorbent used in this experiment has demonstrated to be an effective adsorbent material. At the optimum process operating pH of 4 – 7 the absorbent was able to achieve removal rates of up to 99% for chromium and 98% for nickel. The adsorption processes for chromium and nickel have been proven to be physical in nature using the Dubinin-Radushkevich isotherm model. Also, the adsorption kinetics data fit well with pseudo second-order kinetic model.

scholarly journals Modeling the processes of aerogasdynamics of structural elements of a supersonic aircraft

2019 ◽  
Author(s):  
E.S. Studennikov
Keyword(s):  
Stress Transfer ◽  
Aerodynamic Characteristics ◽  
Wind Tunnels ◽  
Transfer Model ◽  
Structural Elements ◽  
Base Region ◽  
Supersonic Aircraft ◽  
Wide Range ◽  
Sharp Cone ◽  
Semi Empirical

The purpose of the research was to study the aerodynamic features of the flow around the simplest structural elements of an aircraft, such as sharp and blunt-nose cones. For calculations we applied the perfect gas model. To describe flows with large adverse pressure gradients, we used the Menter's shear stress transfer model. We analyzed changes in the aerodynamic characteristics of the cones in a wide range of angles of attack α and flow Mach M∞ numbers. Furthermore, we investigated the parameters of the base region of the sharp cone at transonic and supersonic speeds, and compared the simulation results with the data of a physical experiment both in wind tunnels and on a ballistic installation. The comparison showed good agreement with the experimental data. Numerical simulation data can be applied to form the external appearance of aircraft for various purposes, to study the influence of the temperature factor on the flow around bodies, and to create semi-empirical models for calculating the parameters of the base region of conical bodies.

scholarly journals Contribution to the Study of Solid-Solid Thermal Contact Resistances--A Comparative Study

2021 ◽  
Vol 45 (4) ◽  
pp. 267-272
Author(s):  
Rahmouna Cheriet ◽  
Bourassia Bensaad ◽  
Fatiha Bouhadjela ◽  
Soufyane Belhenini ◽  
Mohammed Belharizi
Keyword(s):  
Contact Resistance ◽  
Contact Pressure ◽  
Mixed Method ◽  
Thermal Contact Resistance ◽  
Low Cost ◽  
Thermal Contact ◽  
Three Dimensional ◽  
Empirical Models ◽  
Three Dimensional Finite Element ◽  
Semi Empirical

This study presents a mixed numerical / semi-empirical approach that primarily aimed to estimate the thermal contact resistance between two solids. The results obtained by this mixed method were compared and validated by experimental measurements of this resistance. Three semi-empirical models were used, namely the Mikic model, the Yovanovich model and the Antonetti model. The three-dimensional finite element numerical simulation was used to estimate the contact pressure between the two solids. Then this contact pressure obtained numerically was compared to the hardness of the solids in contact. The findings indicated that the numerically obtained contact pressures were close to hardness. Therefore, the hardness, which is usually used as an input variable in semi-empirical models, was replaced by the contact pressure. The thermal contact resistance obtained by this mixed method was then compared with the experimental one. The outcomes obtained from this comparison turned out to be very conclusive and can therefore be used to reinforce our approach which can actually be viewed as a reliable and low-cost method for estimating the thermal contact resistance between solids in contact.

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