This study complements the knowledge about organobentonites, which are intended to be new binders in foundry technology. In the developed materials, acrylic polymers act as mineral modifying compounds. Modification of montmorillonite in bentonite was carried out in order to obtain a composite containing a polymer as a lustrous carbon …

Molecular simulation is a practical method of obtaining structural and dynamical information about clay minerals and their aqueous interfaces, especially given the difficulty in characterizing the ...

Here molecular dynamics simulations are used to comprehensively investigate the adsorption behaviors, stabilities and mechanisms of metal ions on …

Iron (Fe)-bearing mineral phases contribute disproportionately to adsorption of soil organic matter (SOM) due to their elevated chemical reactivity and specific surface area (SSA). However, the spectrum of Fe solid-phase speciation present in oxidation–reduction-active soils challenges analysis of SOM–mineral interactions and …

However, critical metals in the Earth's crust are widely dispersed and have low average abundance, making it challenging to effectively enriched and form independent critical metals deposits [31].Extracting them from minerals lead to the high mining cost, which will potentially limit the supply of critical metals [32], [33].Hence, the global …

Solutions of Molecular Substances in Liquids. The London dispersion forces, dipole–dipole interactions, and hydrogen bonds that hold molecules to other molecules are generally weak. Even so, energy is required to disrupt these interactions. As described in Section 13.1, unless some of that energy is recovered in the formation of new ...

We invite contributions to this Special Issue on all aspects of molecular simulation of mineral-solution interfaces using various modeling techniques from …

Long, Zhengwu, etc. used molecular dynamics simulation to study the interface adhesion characteristics of nano-silica modified asphalt mixtures, and the results showed that the presence of nano-silica reduces the sensitivity of asphalt mixtures to water damage or sodium chloride solution erosion [25]. Molecular dynamics simulation can ...

The effects of carbonate minerals (dolomite and siderite) on the flotation of hematite using sodium oleate as a collector were investigated through flotation tests, supplemented by dissolution measurements, solution chemistry calculations, zeta-potential measurements, Fourier transform infrared (FTIR) spectroscopic studies, and X-ray …

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Modified Montmorillonite. Water Soluble Dyes. 1. Introduction. 1.1. Clay minerals. The term 'clay minerals' refers to a class of hydrated phyllosilicates that plays …

Fig. 5: Adjustments of the molecular mechanisms used by the strain Collimonas pratensis PMB3(1) to weather mineral according to the solution chemistry, the source of carbon and the type of mineral.

The diffuse-ion swarm near smectite particles suspended in 1: 1 electrolyte solutions: Modified Gouy-Chapman theory and quasicrystal formation. In Clay-Water Interface and its Rheological Implications. Güven, N., and Pollastro, R.M., eds. Boulder: The Clay Minerals Society, 128 – 155.Google Scholar

Clay minerals can retain metal ions, concentrate rare earth elements and be exploited for industrial waste disposal. This Review discusses the molecular-level mechanisms of metal ion...

where q (mg g-1) is the amount of trichlorphon adsorbed per unit mass, q m (mg g-1) is the maximum amount of trichlorphon that can be adsorbed, K L (L mg-1) is the affinity constant of the adsorption between trichlorphon and phyllosilicate minerals, and C (mg L-1) is the equilibrium concentration of trichlorphon (Vermeer et al., 1998).The …

Section snippets Force field. The Materials Studio software package including Discover and Amorphous modules is employed for the MD simulations. The total potential energy is based on the COMPASS force field, which is the first ab initio force field that has been parameterized and validated. The function form of the potential energy is …

The dynamics of gold nanoparticle functionalization by means of adsorption of cysteine molecules in water solution is simulated through classical reactive molecular dynamics simulations based on an accurately parametrized force field. The adsorption modes of the molecules are characterized in detail disclosi

Modifying the structure properties, such as basal spacing, pore size distribution. This chapter focuses on the representative modification methods for …

Modification of the surfaces of montmorillonite (Mnt) by organic molecules is an effective method for improving their affinity toward non-aqueous substances, and has …

The general molecular structure of SCAs can be expressed as R-Si-X 3, in which R represents the carbon chain-based group that can couple with organic materials and X is the alkoxy group that can be easily hydrolyzed to silanol (-SiOH) [38].As shown in Fig. 2, the SCA will have hydrolysis reaction with water and generate the hydroxyl group …

This Review aims to critically analyse the emerging field of chemical reactivity at aqueous interfaces. The subject has evolved rapidly since the discovery of the so-called 'on-water catalysis ...

Zeolite, kaolinite and illite are all non-inflatable clay minerals, and because the molecular size of DS is larger than the pore size of the zeolite, it fails to enter the pore of zeolite. ... 50% CEC, CEC, 200% CEC CTAB modified illite with the aqueous solution was tested. The experimental results showed that the contact angles of ...

The research conducted by Owabor et al. also indicates that sodium hydroxide modified clay showed relatively good adsorption performance on the removal of naphthalene from the bulk solution, while ammonium hydroxide modified clay showed a slow rate of adsorption of naphthalene from the bulk solution. Corrosion of minerals in …

Molecular simulation is a practical method of obtaining structural and dynamical information about clay minerals and their aqueous interfaces, especially given the difficulty in characterizing the atomic dispositions and crystal structures using experimental methods.

This paper summarizes different modification methods of clay minerals, including physical modification, inorganic chemical, organic modification, and pillared …

The modifier could interact with mineral surface in different ways: It could change potential of mineral in solution, be adsorbed on mineral surface, form complexes with collector in solution or on mineral surface, remove the adsorbed collector from mineral or modify surface charge, etc. Pyrite and chalcopyrite in MBS solution show …

@article{osti_1635622, title = {The effect of residual water content on preferential adsorption in carbon dioxide – methane – illite clay minerals: A molecular simulation study}, author = {Chong, Leebyn and Myshakin, Evgeniy M.}, abstractNote = {In this work, a combination of Monte Carlo and molecular dynamics simulations was …

A fundamental understanding of the interactions between mineral surfaces and amphiphilic surface modification agents is needed for better control over the production and uses of mineral fillers. Here, we controlled the carboxylic acid layer formation conditions on calcite surfaces with high precision via vapor deposition. The properties of …

The ubiquity of aqueous solutions in contact with charged surfaces and the realization that the molecular-level details of water–surface interactions often determine interfacial functions and ...

Study on adhesion of asphalt using AFM tip modified with mineral particles. Author links open overlay panel Xiaobo Lv a, Weiyu Fan a, Jiqian Wang a, ... The binder samples used for adhesion measurements were prepared via a solution-cast approach [23], which produces more flat and less sticky surfaces compared to the heat …