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Combining Experimental Isotherms, Minimalistic Simulations, and a Model to Understand and Predict Chemical Adsorption onto Montmorillonite Clays.

ABSTRACT: An attractive approach to minimize human and animal exposures to toxic environmental contaminants is the use of safe and effective sorbent materials to sequester them. Montmorillonite clays have been shown to tightly bind diverse toxic chemicals. Due to their promise as sorbents to mitigate chemical exposures, it is important to understand their function and rapidly screen and predict optimal clay-chemical combinations for further testing. We derived adsorption free-energy values for a structurally and physicochemically diverse set of toxic chemicals using experimental adsorption isotherms performed in the current and previous studies. We studied the diverse set of chemicals using minimalistic MD simulations and showed that their interaction energies with calcium montmorillonite clays calculated using simulation snapshots in combination with their net charge and their corresponding solvent's dielectric constant can be used as inputs to a minimalistic model to predict adsorption free energies in agreement with experiments. Additionally, experiments and computations were used to reveal structural and physicochemical properties associated with chemicals that can be adsorbed to calcium montmorillonite clay. These properties include positively charged groups, phosphine groups, halide-rich moieties, hydrogen bond donor/acceptors, and large, rigid structures. The combined experimental and computational approaches used in this study highlight the importance and potential applicability of analogous methods to study and design novel advanced sorbent systems in the future, broadening their applicability for environmental contaminants.

SUBMITTER: Orr AA

PROVIDER: S-EPMC8190805 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Enhanced adsorption of per- and polyfluoroalkyl substances (PFAS) by edible, nutrient-amended montmorillonite clays.

Project description:Humans and animals are frequently exposed to PFAS (per- and polyfluoroalkyl substances) through drinking water and food; however, no therapeutic sorbent strategies have been developed to mitigate this problem. Montmorillonites amended with the common nutrients, carnitine and choline, were characterized for their ability to bind 4 representative PFAS (PFOA, PFOS, GenX, and PFBS). Adsorption/desorption isothermal analysis showed that PFOA, PFOS (and a mixture of the two) fit the Langmuir model with high binding capacity, affinity and enthalpy at conditions simulating the stomach. A low percentage of desorption occurred at conditions simulating the intestine. The results suggested that hydrophobic and electrostatic interactions, and hydrogen bonding were responsible for sequestering PFAS into clay interlayers. Molecular dynamics (MD) simulations suggested the key mode of interaction of PFAS was through fluorinated carbon chains, and confirmed that PFOA and PFOS had enhanced binding to amended clays compared to GenX and PFBS. The safety and efficacy of amended montmorillonite clays were confirmed in Hydra vulgaris, where a mixture of amended sorbents delivered the highest protection against a PFAS mixture. These important results suggest that the inclusion of edible, nutrient-amended clays with optimal affinity, capacity, and enthalpy can be used to decrease the bioavailability of PFAS from contaminated drinking water and diets.

| S-EPMC7725962 | biostudies-literature

Locust bean gum adsorption onto softwood kraft pulp fibres: isotherms, kinetics and paper strength.

Project description:The adsorption of locust bean gum (LBG) onto Northern Bleached Softwood Kraft (NBSK) pulp improved paper tensile and burst strength and lowered refining energy by strengthening inter-fibre bonding. Adsorption kinetics and isotherms were investigated to develop a fundamental understanding of the adsorption mechanism. The adsorption rate followed pseudo-second-order kinetics and the activation energy was 99.34 kJ·mol-1, suggesting chemisorption. The adsorption rate constant increased rapidly with temperature from 25 to 45 °C (k = 1.93 to 24.03 g·mg-1·min-1), but the amount adsorbed at equilibrium decreased (q e = 1.91 to 0.48 mg·g-1 o.d. fibre). LBG adsorption to NBSK at 25 °C was consistent with the Langmuir adsorption model for LBG < 2.1 wt% of o.d. fibre, suggesting reversible, homogenous adsorption to a finite number of sites on the fibre surface. Refining to 3000 rev increased the heterogeneity of the NBSK pulp surface leading to multi-layer Freundlich adsorption with adsorption constant n = 5.00, and the equilibrium constant K f = 2.57 mg·g-1·(mg·L-1)-1/n at 25 °C. Favorable adsorption conditions for negatively charged LBG were identified: 25 °C for 10 min, low dosage level (< 2 wt%), lightly refined (< 3000 rev) NBSK pulp at low fibre consistency (< 0.5 wt%), high agitation rate (> 150 r.p.m.), acidic or neutral conditions (pH 2-7) without salt addition.Supplementary informationThe online version contains supplementary material available at 10.1007/s10570-021-04133-w.

| S-EPMC8570309 | biostudies-literature

Swelling Inhibition of Liquid Crystalline Colloidal Montmorillonite and Beidellite Clays by DNA.

Project description:Exploring the interaction of nucleic acids with clay minerals is important to understand such issues as the persistence in soils of biomolecules and the appearance of genetic polymers in prebiotic environments. Colloidal dispersions of double stranded DNA and clay nanosheets may also provide interesting model systems to study the statistical physics of mixtures of semi-flexible rods and plates. Here, we show that adding very small amounts of DNA to liquid-crystalline montmorillonite and beidellite smectite clay suspensions strongly widens the isotropic/nematic phase coexistence region. Moreover, a spectroscopic study shows that, upon DNA addition, the first DNA molecules adsorb onto the clay particles. Remarkably, synchrotron small-angle X-ray scattering experiments reveal that the average distance between the clay sheets, in the nematic phase at coexistence, decreases with increasing DNA concentration and that the inhibition of swelling by DNA becomes almost independent of clay concentration. We interpret this DNA-mediated attraction between clay nanosheets by bridging conformations of DNA strands (plates on a string structure). In addition to bridging, DNA chains can form "loops" between sections adsorbed on the same particle, giving rise to sheet repulsions due to protruding loops. This interpretation agrees with the observed inter-clay spacings being dependent only on the DNA concentration.

| S-EPMC5847546 | biostudies-other

Combining Catalytic Microparticles with Droplets Formed by Phase Coexistence: Adsorption and Activity of Natural Clays at the Aqueous/Aqueous Interface.

Project description:Natural clay particles have been hypothesized as catalysts on the early Earth, potentially facilitating the formation of early organic (bio) molecules. Association of clay particles with droplets formed by liquid-liquid phase separation could provide a physical mechanism for compartmentalization of inorganic catalysts in primitive protocells. Here we explore the distribution of natural clay mineral particles in poly(ethylene glycol) (PEG)/dextran (Dx) aqueous two-phase systems (ATPS). We compared the three main types of natural clay: kaolinite, montmorillonite and illite, all of which are aluminosilicates of similar composition and surface charge. The three clay types differ in particle size, crystal structure, and their accumulation at the ATPS interface and ability to stabilize droplets against coalescence. Illite and kaolinite accumulated at the aqueous/aqueous interface, stabilizing droplets against coalescence but not preventing their eventual sedimentation due to the mass of adsorbed particles. The ability of each clay-containing ATPS to catalyze reaction of o-phenylenediamine with peroxide to form 2,3-diaminophenazone was evaluated. We observed modest rate increases for this reaction in the presence of clay-containing ATPS over clay in buffer alone, with illite outperforming the other clays. These findings are encouraging because they support the potential of combining catalytic mineral particles with aqueous microcompartments to form primitive microreactors.

| S-EPMC5468296 | biostudies-literature

Functional Carboxymethylcellulose/Zein Bionanocomposite Films Based on Neomycin Supported on Sepiolite or Montmorillonite Clays.

Project description:The present work introduces new functional bionanocomposite materials based on layered montmorillonite and fibrous sepiolite clays and two biopolymers (carboxymethylcellulose polysaccharide and zein protein) to produce drug-loaded bionanocomposite films for antibiotic topical delivery. Neomycin, an antibiotic indicated for wound infections, was employed as the model drug in this study. The physical properties and the antimicrobial activity of these materials were evaluated as a function of the type of hybrid and the amount of zein protein incorporated in the bionanocomposite films. In addition, the interfacial and physicochemical properties of these new clay-drug hybrids have been studied through a combination of experimental and computational methodologies, where the computational studies confirm the intercalation of neomycin into the montmorillonite layers and the possible penetration of the drug in the tunnels of sepiolite, as pointed out by N2 adsorption and X-ray diffraction techniques. The antimicrobial activity of these bionanocomposite materials show that the films based on montmorillonite-neomycin display a more pronounced inhibitory effect of the bacterial growth than those prepared with the sepiolite-neomycin hybrid. Such effect can be related to the difficult release of neomycin adsorbed on sepiolite due to a strong interaction between both components.

| S-EPMC6644915 | biostudies-literature

Combining an optical resonance biosensor with enzyme activity kinetics to understand protein adsorption and denaturation.

Project description:Understanding protein adsorption and resultant conformation changes on modified and unmodified silicon dioxide surfaces is a subject of keen interest in biosensors, microfluidic systems and for medical diagnostics. However, it has been proven difficult to investigate the kinetics of the adsorption process on these surfaces as well as understand the topic of the denaturation of proteins and its effect on enzyme activity. A highly sensitive optical whispering gallery mode (WGM) resonator was used to study a catalytic enzyme's adsorption processes on different silane modified glass substrates (plain glass control, DETA, 13 F, and SiPEG). The WGM sensor was able to obtain high resolution kinetic data of glucose oxidase (GO) adsorption with sensitivity of adsorption better than that possible with SPR. The kinetic data, in combination with a functional assay of the enzyme activity, was used to test hypotheses on adsorption mechanisms. By fitting numerical models to the WGM sensograms for protein adsorption, and by confirming numerical predictions of enzyme activity in a separate assay, we were able to identify mechanisms for GO adsorption on different alkylsilanes and infer information about the adsorption of protein on nanostructured surfaces.

| S-EPMC4254915 | biostudies-literature

Structural and Electronic Properties of Iron-Doped Sodium Montmorillonite Clays: A First-Principles DFT Study.

Project description:First-principles calculations done via density functional theory were used to study the structural and electronic properties of sodium montmorillonite clay (Mt-Na+) of general formula M x Al3Si8O24H4Na·nH2O (M x : Mg or Fe). The final position of the interlamellar sodium atom is found to be close to the oxygen atoms located on the upper surface of silica. Following Fe-Mt-Na+ system relaxation, with subsequent analysis of magnetic moment and magnetic states, the electroneutrality of the system established that both Fe2+ and Fe3+ oxidation states are possible to occur. The Mg2+-Mt-Na+ material shows a band gap energy greater than that of Fe2+-Mt-Na+ when iron is in the octahedral site. It is found that the valence-band maximum and the conduction-band minimum of iron-doped montmorillonite are both at the ?-point, while it is at V ? ? for magnesium-doped montmorillonite. The calculated band gap from hybrid functional (HSE06) of Fe2+-Mt-Na+ is equal to 4.3 eV, exhibiting good agreement with experimental results obtained from ultraviolet-visible spectroscopy of the natural Mt-Na+ (Cloisite-Na+).

| S-EPMC6740045 | biostudies-literature

A new approach in regression analysis for modeling adsorption isotherms.

Project description:Numerous regression approaches to isotherm parameters estimation appear in the literature. The real insight into the proper modeling pattern can be achieved only by testing methods on a very big number of cases. Experimentally, it cannot be done in a reasonable time, so the Monte Carlo simulation method was applied. The objective of this paper is to introduce and compare numerical approaches that involve different levels of knowledge about the noise structure of the analytical method used for initial and equilibrium concentration determination. Six levels of homoscedastic noise and five types of heteroscedastic noise precision models were considered. Performance of the methods was statistically evaluated based on median percentage error and mean absolute relative error in parameter estimates. The present study showed a clear distinction between two cases. When equilibrium experiments are performed only once, for the homoscedastic case, the winning error function is ordinary least squares, while for the case of heteroscedastic noise the use of orthogonal distance regression or Margart's percent standard deviation is suggested. It was found that in case when experiments are repeated three times the simple method of weighted least squares performed as well as more complicated orthogonal distance regression method.

| S-EPMC3929603 | biostudies-literature

Insights into the interactions of bisphenol and phthalate compounds with unamended and carnitine-amended montmorillonite clays.

Project description:Montmorillonite clays could be promising sorbents to mitigate toxic compound exposures. Bisphenols A (BPA) and S (BPS) as well as phthalates, dibutyl phthalate (DBP) and di-2-ethylhexyl phthalate (DEHP), are ubiquitous environmental contaminants linked to adverse health effects. Here, we combined computational and experimental methods to investigate the ability of montmorillonite clays to sorb these compounds. Molecular dynamics simulations predicted that parent, unamended, clay has higher binding propensity for BPA and BPS than for DBP and DEHP; carnitine-amended clay improved BPA and BPS binding, through carnitine simultaneously anchoring to the clay through its quaternary ammonium cation and forming hydrogen bonds with BPA and BPS. Experimental isothermal analysis confirmed that carnitine-amended clay has enhanced BPA binding capacity, affinity and enthalpy. Our studies demonstrate how computational and experimental methods, combined, can characterize clay binding and sorption of toxic compounds, paving the way for future investigation of clays to reduce BPA and BPS exposure.

| S-EPMC7591107 | biostudies-literature

Atrazine degradation through PEI-copper nanoparticles deposited onto montmorillonite and sand.

Project description:We present the synthesis of new composite materials based on copper nanoparticles (Cu NPs) deposited onto montmorillonite (MK10) and quartz sand, for degradation of atrazine, in the context of an advanced oxidation process (AOP). The synthesis involves a first step in which polyethylenimine (PEI) capped Cu NPs (PEI_Cu NPs) are prepared, and then deposited onto, separately, MK10 and sand, through a solvent impregnation method. The resulting products are characterized in detail; the copper is found to exist as a mixture of copper (I, II) oxide. The degradation of atrazine follows a second-order kinetic model with constant values of K2 = 1.7957 g mg-1 min-1 for MK10_PEI_Cu NPs and K2 = 0.8133 g mg-1 min-1 for sand_PEI_Cu NPs. The reaction rate is linked to Cu2O and CuO redox-active species within the layers, pores and surface of the host materials. A degradation mechanism is found with application of these composite materials in the presence of H2O2; adsorption occurs in the absence of H2O2. In contrast, the unmodified MK10 and sand exhibit adsorption in both of the above reaction conditions. Finally, the stability of the Cu NPs following degradation is evaluated, and no significant amount of copper leaching is found.

| S-EPMC5431096 | biostudies-literature

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