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Experimental and computational insights into nitrogen retention and controlled release in glauconite-based nanocomposites
Journal of Molecular Liquids. 2026. Vol. 448. Article 129359.
This study investigates the molecular mechanisms governing ammonium interactions with glauconite, a potassium- and iron-rich phyllosilicate, focusing on the structure and dynamics of aqueous NH4NO3 solutions confined at mineral interfaces. Glauconite-ammonium nanocomposites (GANs) were prepared with varying ammonium concentrations and characterized by X-ray diffraction, Fourier transform infrared spectroscopy, transmission electron microscopy, scanning electron microscopy, Brunauer-Emmett-Teller method, and differential thermogravimetric analysis. Molecular dynamics simulations were performed to resolve ion coordination modes, hydrogen-bonding environments, and interfacial organization within the confined aqueous phase. Controlled-release behavior was evaluated through leaching experiments, and molecular simulations elucidated the adsorption mechanisms. Oat growth experiments assessed the agricultural efficacy of GANs.
Ammonium incorporation into glauconite basal planes was confirmed, with basal reflection shifts to 17.0 Å indicating effective adsorption. The combined structural and spectroscopic evidence confirms that NH4+ retention is controlled by inner- and outer-sphere complexation and by the stability of the interfacial hydrogen-bond network. Simulations further reveal concentration-dependent reorganization of the interfacial layers and variations in ion mobility that govern ammonium release. Leaching experiments demonstrated controlled release of ammonium, nitrate, and potassium, highlighting the potential of GANs to reduce nutrient losses. Oat growth tests showed a yield increase of up to 15.9%, demonstrating the efficacy of GANs in enhancing agricultural productivity.
The multiscale integration of experimental data and molecular simulations provides a molecular-level framework describing ion coordination, interfacial hydration, and transport processes in confined NH4NO3 solutions. These findings are relevant for understanding ion behavior in layered mineral systems and for designing mineral-based matrices with tunable release properties.
Publication based on the results of:
Budkov Y., Journal of Chemical Physics 2026 Vol. 165 No. 9 Article 094902
We derive the stress tensor of a flexible polymer solution within the Gaussian-chain self-consistent field theory (SCFT) without invoking the ground-state dominance (GSD) approximation. Starting from a covariant formulation of the single-chain partition function in a background metric, we obtain the symmetric stress tensor expressed through the full Edwards propagators. The result contains the local ...
Added: September 2, 2026
Belousov Y., Кискин М. А., Sidoruk A. et al., Australian Journal of Chemistry 2022 Vol. 75 No. 9 P. 572–580
Four new complexes [Ln(pfaa)3(H2O)2]n (Ln = Eu (1), Tb (2)) and [Ln2Cd2(pfaa)10 (phen)2(EtOH)2]·2MeCN (Ln = Eu (3), Tb (4), phen = 1,10-phenanthroline) based on pentaphorphenylacetic acid (Hpfaa) have been prepared and completely investigated. The structures of compounds 1 and 3 were studied by single crystal X-ray diffraction analysis: the isostructural complexes 1 and 2 represent ...
Added: August 26, 2026
Mazur D., Brandyshev P., Doronin S. V. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 Article 064506
A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 2026
Novikov A., New Journal of Chemistry 2026 Vol. 50 P. 13931–13957
The rational design of coinage metal nanocarriers requires a mechanistic understanding of metal-drug binding and predictive descriptors that translate molecular interactions into design rules. Using DFT (B3LYP-D3BJ/def2-TZVP, SMD water), we systematically investigated the binding of 5-fluorouracil (5-FU) and levodopa (l-DOPA) to neutral and cationic homo- and heteronuclear dimers of Au, Ag, and Cu (Au2, Ag2, ...
Added: August 12, 2026
Voropaeva D., S. Novikova, I. Stenina et al., Solid State Ionics 2026 Vol. 445 Article 117288
Composite gel polymer electrolytes based on a perfluorinated sulfonic acid cation-exchange MF-4SC membrane
containing surface-sulfonated nanoparticles of aluminum oxide, cerium (IV) oxide, and titanium oxide (sAl2O3,
sCeO2, and sTiO2, respectively) were prepared by casting from a dispersion in N,N-dimethylformamide and
plasticized with a 1,3-dioxolane/1,2-dimethoxyethane mixture. The influence of the filler nature on ionic conductivity,
solvent uptake, activation energy, lithium ...
Added: July 30, 2026
Korogod D., Shapeev A., Ivan S. Novikov, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 2 Article 024104
We present two models with explicit long-range electrostatics in the form of Coulomb interactions. Both models include point charges depending on their local atomic environments, and the second model also conserves a total charge of an atomic system. We combine the proposed long-range models with the local moment tensor potential (MTP) and demonstrate that they ...
Added: July 22, 2026
Moshkina E., Molokeev M., Zolotov A. et al., Journal of Alloys and Compounds 2026 Vol. 1077 Article 189412
A wide series of substitutions in a subsystem of small radii cations M = Al, Cr, Fe, Ga, Sc is possible in rare-earth borates ReM3(BO3)4 with the huntite structure. However, the existence of these compounds where M = Mn still raises doubts. The study presents a synthetic approach developed in the framework of the flux method allowing for the required ...
Added: June 29, 2026
Schneider M., Zaripov D., Dokin R. et al., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
Laurinavichyute V., Levin E. E., Mironkova A. A. et al., Surfaces and Interfaces 2026 Vol. 81 Article 108389
In this work we characterize mixed Mo-W acidic deposition solutions with Mo content ranging from 0 to 100 mol.% by Raman and UV–Vis spectroscopy. The obtained distribution diagram of mixed isopolyanions allows one to explain the observed change in film deposition rate with increase in Mo content. It was found that the initial decrease in ...
Added: June 24, 2026
Filippova A. V., Yurchenko N. Y., Smirnov S. A. et al., Journal of Alloys and Compounds 2026 No. 1074 Article 189162
This study investigates the effects of post-processing heat treatment at 300–500 °C on the microstructure, hardness, and tensile properties of laser powder bed fusion (PBF-LB) processed Al-bronze processed with energy densities (ED) in the range of 125–938 J/mm3. In the as-printed state, sharp needle-like α + β′ laths form at lower ED whereas with increasing ED, the β′ ...
Added: June 12, 2026
Tararushkin E., Glushak A., Rudmin M. et al., Applied Clay Science 2026 Vol. 291 Article 108288
Phengite is one of the important hydrous phyllosilicate minerals capable of transporting water and potassium in subducting slabs down to the Earth’s upper mantle. Being able to incorporate significant amounts of ammonium in its structure, phengite is also a major contributor to the nitrogen cycle in subduction zones. Employing classical molecular dynamic simulations with the ...
Added: June 6, 2026
Obijiofor O., Novikov A., New Journal of Chemistry 2026 Vol. 50 No. 23 P. 9749–9768
Rational design of gold-based nanocarriers for neurotherapeutics requires atomic-scale understanding of drug-material interactions. Density functional theory calculations were performed to investigate levodopa (L-DOPA) adsorption on small gold clusters (Au2–Au4) with cationic, neutral, and anionic charges, with additional validation on a larger Au10 cluster using multiple low-energy isomers. Binding free energies (ΔGbind), charge transfer, and electronic descriptors ...
Added: June 3, 2026
Das A., Saikia J., Maji N. et al., ChemNanoMat 2026 Vol. 12 No. 5 Article e202500733
Developing efficient photoactive materials from bio-derived resources is vital yet challenging for achieving effective water splitting performance. In this work, nano carbon dots (CDs) of zero-dimensional (0D) were synthesized from papaya peel through a simple and eco-friendly process and subsequently anchored onto the two-dimensional (2D) layered structure of graphitic carbon nitride (g-C3N4, GCN) at various ...
Added: June 2, 2026
Wary R. R., Mahato B., Sharma N. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed ...
Added: June 2, 2026
Ostovari Moghaddam A., Mehrabi-Kalajahi S., Hossein Vasigh S. A. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 13 P. 3978–3985
Water electrolysis is a key technology for sustainable energy conversion and hydrogen generation. Recently, high-entropy oxides (HEOs) have emerged as promising materials because they allow tuning of structural, electronic, and catalytic properties in multifunctional systems. Here, we report the synthesis of a multicomponent La(FeCoCuTiNiMnMgSnZn)O3 perovskite, and its hybridization with reduced graphene oxide (rGO) to form a ...
Added: June 1, 2026
B.V. Andryushechkin, Denisenkov V. S., Komarov N. S. et al., Surface Science 2025 Vol. 760 Article 122769
Adsorption of iodine on Ag(110) has been studied in ultra high vacuum with room temperature scanning tunneling microscopy (STM) and low energy electron diffraction (LEED) in combination with density functional theory (DFT) calculations. It was found that at low coverages iodine forms structure. Further adsorption of iodine leads to compression of atoms in the troughs along direction and formation of domain walls separating domains. As ...
Added: February 17, 2026
Rudmin M., Maximov P., Dasi E. et al., Applied Clay Science 2023 Vol. 243 Article 107075
This article investigates the intercalation of carbamide within globular glauconite involving the chemical activation of glauconite with carbamide solution-gel at varying concentrations of total nitrogen (N). Mineral nanocomposites were prepared with a multitude of novel functions. As the N concentration of the initial solution increased, the proportion of intercalated N enhanced to 8%. A 20% of N concentration in carbamide solution ...
Added: July 21, 2023
Kolesnikov A. L., Budkov Y., Barbosa G. D. et al., Fluid Phase Equilibria 2023 No. 564 Article 113567
Theoretical modeling of water adsorption in micro- and mesoporous materials remains a challenging problem for physical chemistry and chemical engineering despite its great importance for industrial applications. Here, we present the theoretical study of bulk and inhomogeneous water within the classical density functional theory. Our model includes all important intermolecular interactions, such as dispersion, association, ...
Added: August 30, 2022
Glushak A., Tararushkin E., Kalinichev A. G., Russian Journal of Physical Chemistry A 2022 Т. 96 № 4 С. 535–537
Results are presented from atomistic computer modeling of hydrocalumite (cement AFm-phase) with Cl− and I− anions in the interlayer space as a potential adsorbent of radionuclides 36Cl, 129I, 137Cs. Properties of the crystals themselves and the interaction between aqueous solutions of CsCl and CsI and surfaces of crystalline phases are studied. It is shown the ...
Added: May 16, 2022
Tararushkin E., Pisarev V., Kalinichev A. G., Журнал физической химии 2022 Т. 96 № 4 С. 607–612
The use of a new modification of the ClayFF force field for molecular dynamics modeling of ettringite crystals and interaction of aqueous NaCl and Na2SO4 solutions with their surface shows that the possibility of explicitly taking into account metal–O–H interactions in the system leads to the formation of stronger hydrogen bonds in the crystal structure ...
Added: May 16, 2022
Tararushkin E., Pisarev V., Kalinichev A. G., Cement and Concrete Research 2022 Vol. 156 Article 106759
Ettringite, (Ca6[Al(OH)6]2[SO4]3·nH2O, n = 24–27), is one of the common phases of cement and plays an important role in cement chemistry as the primary cause of sulphate corrosion in Portland cement. Molecular dynamic computer simulations have already been applied earlier to model the crystal structure of ettringite and its interfaces with aqueous salt solutions. A recently developed version of the widely ...
Added: March 28, 2022
Titov I., Стройлов В. С., Русина П. В. et al., Russian Chemical Reviews 2021 Vol. 90 No. 7 P. 831–867
The review aims to present a classification and applicability analysis of methods for preliminary molecular modelling for targeted organic, catalytic and biocatalytic synthesis. The following three main approaches are considered as a primary classification of the methods: modelling of the target – ligand coordination without structural information on both the target and the resulting complex; ...
Added: December 24, 2021
Kolesnikov A. L., Budkov Y., Gor G. Y., Journal of Physics: Condensed Matter 2022 Vol. 34 No. 6 Article 063002
Adsorption-induced deformation is a change in geometrical dimensions of an adsorbent
material caused by gas or liquid adsorption on its surface. This phenomenon is universal and
sensitive to adsorbent properties, which makes its prediction a challenging task. However, the
pure academic interest is complemented by its importance in a number of engineering
applications with porous materials characterization among them. ...
Added: October 20, 2021