Dataset Information

Aggregation mechanism of colloidal kaolinite in aqueous solutions with electrolyte and surfactants.

ABSTRACT: In this study, the effect of surfactants and electrolytes on stability of kaolinite dispersions was analyzed by measuring suspension transmittance, zeta potential, and adsorption. It was experimentally found that the compression of kaolinite electric double layer caused by NaCl addition may reduce the electrostatic repulse force to facilitate the aggregation of kaolinite particles. Surfactant facilitate the aggregation of kaolinite particles mainly through the adsorption of it on the surface of kaolinite to generate hydrophobic force. Compared to anionic surfactant, the cationic surfactant has a better flocculation effect because it can be used in a wide pH range and its adsorption can reduce the electrostatic repulse force between kaolinite particles.

SUBMITTER: Hu Y

PROVIDER: S-EPMC7505426 | biostudies-literature | 2020

REPOSITORIES: biostudies-literature

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Aggregation mechanism of colloidal kaolinite in aqueous solutions with electrolyte and surfactants.

Hu Yang Y Yang Qingyang Q Kou Jue J Sun Chunbao C Li Hongliang H

PloS one 20200921 9

In this study, the effect of surfactants and electrolytes on stability of kaolinite dispersions was analyzed by measuring suspension transmittance, zeta potential, and adsorption. It was experimentally found that the compression of kaolinite electric double layer caused by NaCl addition may reduce the electrostatic repulse force to facilitate the aggregation of kaolinite particles. Surfactant facilitate the aggregation of kaolinite particles mainly through the adsorption of it on the surface of ...[more]

PMID: 32956346

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Project description:The electrostatic, entropic and surface interactions between a macroion (nanoparticle or biomolecule), surrounding ions and water molecules play a fundamental role in the behavior and function of colloidal systems. However, the molecular mechanisms governing these phenomena are still poorly understood. One of the major limitations in procuring this understanding is the lack of appropriate computational tools. Additionally, only experts in the field with an extensive background in programming, who are trained in statistical mechanics, and have access to supercomputers are able to study these systems. To overcome these limitations, in this article, we present a free, multiplatform, portable Java software, which provides experts and non-experts in the field an easy and efficient way to obtain an accurate molecular characterization of electrical and structural properties of aqueous electrolyte mixture solutions around both cylindrical- and spherical-like rigid macroions under multiple conditions. These properties include the normalized ions and water density profile distributions, the mean electrostatic potential, the integrated charge, the zeta potential, the electrostatic potential energy, the particle crowding entropy energy, the ion-ion electrostatic direct correlation energy, and the ionic potential of mean force. The Java software does not require outstanding skills and comes with detailed user-guide documentation. The application is based on the so-called Classical Density Functional Theory Solver (CSDFTS), which was successfully applied to a variety of rod-like biopolymers, rigid-like globular proteins, nanoparticles, and nano-rods. CSDFTS implements several electrolyte and macroion models, uses different levels of approximation and takes advantage of high performance Fortran90 routines and optimized libraries. These features enable the software to run on single processor computers at low-to-moderate computational cost depending on the computer performance, the grid resolution, and the characterization of the macroion and the electrolyte solution, among other factors. As a unique feature, the software comes with a graphical user interface (GUI) that allows users to take advantage of the visually guided setup of the required input data to properly characterize the system and configure the solver. Several examples on nanomaterials and biomolecules are provided to illustrate the use of the GUI and the solver performance.

Project description:Herein, we have investigated the interaction of bovine serum albumin (BSA), the most abundant globular protein, with a conventional cationic surfactant, cetyldimethylethylammonium bromide (CDMEAB), through a conductivity technique in the absence/presence of electrolyte solutions at various temperatures (298.15-323.15 K). The interaction of the protein with drugs/surfactants and other additives plays a crucial role in the body. Hence, the main concern of the study is to extract the impact of BSA on surfactant molecules and vice versa. From the specific conductivity versus concentration of surfactant plots, three different noticeable critical micelle concentration (c*) values were obtained for pure CDMEAB and its mixture with protein/protein + salts. The presence of BSA and electrolytes altered the c* values of CDMEAB revealing interactions among the studied constituents where the salt solutions reduced the c* values and created a convenient environment for favorable micellization. The negative magnitudes achieved for standard free energy changes (ΔG 0 m) suggest spontaneity of micellization while the values of ΔH 0 m and ΔS 0 m signified the existence of some electrostatic and hydrophobic interactions. The values of molar heat capacity (ΔC 0 m) were positive as well as small which was an indication of less structural deformation. Molecular Dynamics (MD) simulation for all atoms revealed that the salt ions promoted non-covalent interaction between BSA and CDMEAB, and such interactions were not observed in the absence of the salt. Protein structure remained nearly same in spite of strong interaction with CDMEAB as evident from the overall RMSD (root-mean-square deviation) values of the alpha carbons and backbone of the protein and RMSF (root-mean-square fluctuation) values of the amino acid residues present in BSA. In this work thermodynamic parameters of transfer (such as ΔG 0 m.tr., ΔH 0 m.tr., and ΔC 0 p.m.tr.) were also evaluated and the results are discussed in detail. Besides, contributions of enthalpy and entropy to free energy changes were also analyzed.

Dataset Information

Aggregation mechanism of colloidal kaolinite in aqueous solutions with electrolyte and surfactants.

Publications

Aggregation mechanism of colloidal kaolinite in aqueous solutions with electrolyte and surfactants.

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