Experimental and computational insights into nitrogen retention and controlled release in glauconite-based nanocomposites; Journal of Molecular Liquids; Vol. 448
| Parent link: | Journal of Molecular Liquids.— .— Amsterdam: Elsevier Science Publishing Company Inc. Vol. 448.— 2026.— Article number 129359, 18 p. |
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| Other Authors: | , , , , |
| Summary: | Title screen 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 Текстовый файл AM_Agreement |
| Language: | English |
| Published: |
2026
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| Subjects: | |
| Online Access: | https://doi.org/10.1016/j.molliq.2026.129359 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=685122 |
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| 200 | 1 | |a Experimental and computational insights into nitrogen retention and controlled release in glauconite-based nanocomposites |f Evgeny Tararushkin, Alexey Ruban, Hongling Bu [et al.] | |
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| 330 | |a 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 | ||
| 336 | |a Текстовый файл | ||
| 371 | 0 | |a AM_Agreement | |
| 461 | 1 | |t Journal of Molecular Liquids |c Amsterdam |n Elsevier Science Publishing Company Inc. | |
| 463 | 1 | |t Vol. 448 |v Article number 129359, 18 p. |d 2026 | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a Glauconite | |
| 610 | 1 | |a Ammonium | |
| 610 | 1 | |a Adsorption | |
| 610 | 1 | |a Molecular dynamic simulation | |
| 610 | 1 | |a Controlled-release fertilizer | |
| 701 | 1 | |a Tararushkin |b E. V. |g Evgeny Viktorovich | |
| 701 | 1 | |a Ruban |b A. S. |c geologist |c engineer of Tomsk Polytechnic University |f 1991- |g Aleksey Sergeevich |9 17590 | |
| 701 | 0 | |a Bu Hongling | |
| 701 | 0 | |a Yanfu Wei | |
| 701 | 1 | |a Rudmin |b M. A. |c geologist |c Associate Professor of Tomsk Polytechnic University, Candidate of Geological and Mineralogical Sciences |f 1989- |g Maksim Andreevich |9 16999 | |
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