AdsorptionPub Date : 2025-03-17DOI: 10.1007/s10450-025-00622-7
S. Balasubramanian, Ashish Kapoor, E. Nakkeran, K. Murugasen, R. NaveenKumar, S. B. Harini, D. Venkatesan, M. Laxmi Deepak Bhatlu
{"title":"Review on process intensification for adsorptive wastewater treatment: focus on bed geometries","authors":"S. Balasubramanian, Ashish Kapoor, E. Nakkeran, K. Murugasen, R. NaveenKumar, S. B. Harini, D. Venkatesan, M. Laxmi Deepak Bhatlu","doi":"10.1007/s10450-025-00622-7","DOIUrl":"10.1007/s10450-025-00622-7","url":null,"abstract":"<div><p>Treating wastewater contaminated with toxic pollutants is becoming increasingly challenging for chemical processes and allied industries due to stringent environmental legislation and the focus on sustainability. Conventional wastewater treatment processes involve multiple stages with many unit operations and processes. To meet the growing technical, economical, and environmental sustainability needs, industries are interested in innovative processes and technologies offering compact, small-sized equipment with improved mass transport, heat, and momentum and reduced capital and operating expenses. The Process Intensification (PI) approach is gaining importance in wastewater treatment as it offers these advantages. Among the various separation methods involved in wastewater treatment, adsorption is considered to be one of the most robust methods in the series of treatments for removing low concentrations of contaminants. The design of adsorption columns with alternate bed geometries is desirable to meet the requirements of less installation cost, small footprint area, and compact adsorption columns without compromising performance. However, there is limited literature are available related to bed geometries (helical and tapered) other than the vertical fixed type. Therefore, a systematic literature review was performed with an interest in adsorption bed configuration and separation performance. Key technical aspects are explored, including the influence of bed geometry, adsorbent stratification (normal and reverse), and flow dynamics on mass transfer kinetics. Computational Fluid Dynamics (CFD) modeling employs governing equations such as the Advection-Dispersion Equation and Darcy’s Law, which aids in optimizing column performance. The incorporation of adsorption isotherms, such as Langmuir and Freundlich models, provides a deeper understanding of pollutant-adsorbent interactions. The study also evaluates economic aspects, comparing CAPEX and OPEX across configurations. Fixed beds feature low initial costs but face challenges like clogging and pressure drops. Tapered beds, while more expensive to fabricate, achieve efficient flow distribution and reduced adsorbent usage. With their intricate design, Helical coil columns demand higher manufacturing and operational investments but excel in compactness and efficiency. The review can help the researchers to leverage the potential of process intensification to enhance the adsorption column design and advance in wastewater treatment.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 4","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632526","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
AdsorptionPub Date : 2025-03-13DOI: 10.1007/s10450-025-00616-5
Mingzhe Sun, Aamir Hanif, Tianqi Wang, Zeyu Tao, Daisong Chen, Gang Li, Zhe Liu, Qinfen Gu, Paul A. Webley, Jin Shang
{"title":"Revisit the molecular sieving mechanism in LTA zeolites: does size really matter?","authors":"Mingzhe Sun, Aamir Hanif, Tianqi Wang, Zeyu Tao, Daisong Chen, Gang Li, Zhe Liu, Qinfen Gu, Paul A. Webley, Jin Shang","doi":"10.1007/s10450-025-00616-5","DOIUrl":"10.1007/s10450-025-00616-5","url":null,"abstract":"<div><p>“Molecular sieving”-based separation of similar-sized gases (e.g., CO<sub>2</sub>, N<sub>2</sub>, and CH<sub>4</sub>) is both desirable and challenging due to the difficulty of obtaining adsorbents with pore sizes that permit exclusive admission. The “molecular trapdoor effect” offers a promising solution, focusing on the difference in gases’ ability to dynamically open a “door” via interaction with the “door-keeper” in adsorbents, rather than relying on size-sieving. In this study, we studied Na and K-exchanged zeolites with Si/Al ratios ranging from 1 to 2.2 and demonstrate that potassium form zeolite LTA with a Si/Al ratio of 2.2 (referred to as r2KLTA) exhibits the molecular trapdoor mechanism, as evidenced by CO<sub>2</sub>/N<sub>2</sub> separation, gas adsorption, and in situ powder X-ray diffraction experiments. The K<sup>+</sup> ion, acting as the door-keeper, is situated at the eight-membered ring (8MR) pore aperture of LTA, enabling the exclusive separation. Notably, this separation mechanism diverges from the traditional static sieving model and suggests that gas molecule admission is regulated by dynamic door-opening. In contrast to previous reports showing negligible CO<sub>2</sub> adsorption in r1KLTA (3 A zeolite), our findings reveal a significant CO<sub>2</sub> uptake, which points to the trapdoor mechanism as the key factor. This study offers new insights into the classical zeolite molecular sieve (3 A) for gas separation, where gas selectivity is governed by dynamic door-opening rather than static interactions. The demonstrated molecular trapdoor effect in r2LTA zeolites opens new possibilities for designing adsorbents with high selectivity and enhanced kinetics at optimal temperatures.</p><h3>Graphical Abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143612335","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
AdsorptionPub Date : 2025-03-13DOI: 10.1007/s10450-025-00613-8
Navid Allahyar, Sibel Yazar, Ayse E. Kurtoglu, Cemal Ozeroglu
{"title":"Production and kinetic studies of composite sorbents based on methacrylic acid for the removal of aqueous uranyl ions","authors":"Navid Allahyar, Sibel Yazar, Ayse E. Kurtoglu, Cemal Ozeroglu","doi":"10.1007/s10450-025-00613-8","DOIUrl":"10.1007/s10450-025-00613-8","url":null,"abstract":"<div><p>Uranyl ions (UO₂²⁺) are the form of uranium usually dissolved in water and are radioactive and can cause serious damage to the environment. Adsorption of uranyl ions is a critical method for removing and safely storing radioactive materials that harm the environment. It is also an important tool for combating water and soil contamination, managing nuclear waste and environmental sustainability. Polymer-based composites were developed for this purpose. Polymer-based composites enable the efficient removal of harmful and radioactive uranium compounds from water and soil. Through the incorporation of polymers and fillers (such as zeolite), materials with specific properties capable of adsorbing uranyl ions with high efficiency can be designed. The ratio of the components constituting the composites can be adjusted to optimize the adsorption capacity, as well as the chemical and thermal behaviors. Two composites were created: P(MA-Z50), consisting of ethylene glycol dimethacrylate (EGDM), methacrylic acid (MA), and zeolite, and P(MA-Z75), which contained a higher amount of zeolite. These composites were synthesized at room temperature and analyzed using various techniques such as Fourier transform infrared (FTIR), thermal gravimetric analysis (TGA), and scanning electron microscopy (SEM). The study investigated the effects of adsorbent quantity, adsorbate concentration, temperature, time, and pH on adsorption efficiency and capacity. The Langmuir adsorption isotherm provided the best fit for uranium (VI) adsorption. The results showed that rapid adsorption occurred within the first 100 min, with the rate slowing down until equilibrium was reached after 360 min. The pseudo-second-order kinetic model best described the adsorption process.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10450-025-00613-8.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143612051","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
AdsorptionPub Date : 2025-03-13DOI: 10.1007/s10450-025-00618-3
Trenton M. Tovar, Gregory W. Peterson
{"title":"Facile characterization of pore accessibility in metal-organic framework/polymer composites","authors":"Trenton M. Tovar, Gregory W. Peterson","doi":"10.1007/s10450-025-00618-3","DOIUrl":"10.1007/s10450-025-00618-3","url":null,"abstract":"<div><p>Metal-organic framework (MOF)/polymer composites provide the possibility of combining the desired reactive and sorptive properties of highly porous MOFs with the desired mechanical properties of polymers to develop novel functional materials. Both MOF and polymer chemistries are complex leading to various degrees of material compatibility. It is desired to develop a facile measurement of the accessibility of MOF pore space within the composite matrix. Traditionally, N<sub>2</sub> isotherms at 77 K have been used to characterize pore space in porous materials. We found that using N<sub>2</sub> isotherms to assess pore accessibility in MOF/polymer composites underestimates the true accessibility at operational conditions. This is mostly due to the cryogenic temperature of the measurement being below the glass transition temperature of polymers. However, composite synthesis and morphology also play a role in the measurement. Measuring CO<sub>2</sub> isotherms at 0 °C was shown to be a facile, more accurate measurement of pore accessibility in MOF/polymer composites.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611999","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
AdsorptionPub Date : 2025-03-13DOI: 10.1007/s10450-025-00612-9
Hina Ahmed, Hafsah Nadeem, Shaimaa A. M. Abdelmohsen, Haifa A. Alyousef, Khurshid Ayub, Javed Iqbal
{"title":"A DFT study of carbon nitride (C6N8) as a sensing potential for phosgene (COCl2) and thionyl chloride (SOCl2) gases","authors":"Hina Ahmed, Hafsah Nadeem, Shaimaa A. M. Abdelmohsen, Haifa A. Alyousef, Khurshid Ayub, Javed Iqbal","doi":"10.1007/s10450-025-00612-9","DOIUrl":"10.1007/s10450-025-00612-9","url":null,"abstract":"<div><p>This study investigates sensing capabilities of C<sub>6</sub>N<sub>8</sub> (carbon nitride) for the detection of harmful gases, specifically phosgene (COCl<sub>2</sub>) and thionyl chloride (SOCl<sub>2</sub>). Utilizing quantum simulation techniques, we perform Density Functional Theory (DFT) to evaluate Frontier Molecular Orbitals (FMO), natural bond orbitals (NBO), Quantum Theory of Atoms in Molecules (QTAIM), Partial Density of States (PDOS), and Non-Covalent Interaction (NCI) of the complexes COCl<sub>2</sub>@C<sub>6</sub>N<sub>8</sub> and SOCl<sub>2</sub>@C<sub>6</sub>N<sub>8</sub>. Our results of negative interaction energy indicated that phosgene and thionyl chloride were physiosorbed on the C<sub>6</sub>N<sub>8</sub> surface. The results of all analyses indicated that the complexes’ stability trend is SOCl<sub>2</sub>@C<sub>6</sub>N<sub>8</sub> > COCl<sub>2</sub>@C<sub>6</sub>N<sub>8</sub>. The generation of new states in PDOS spectra indicates the interaction of the C<sub>6</sub>N<sub>8</sub> surface with analytes (COCl<sub>2</sub> and SOCl<sub>2</sub>). The recovery time of the complexes was calculated at 300 K, which showed that C<sub>6</sub>N<sub>8</sub> is a reliable sensing material for phosgene and thionyl chloride. Overall, this study proves that the detection of phosgene and thionyl chloride gases on C<sub>6</sub>N<sub>8</sub> may be possible and appears to be a good nanosensor for phosgene and thionyl chloride gases in the future.</p><h3>Graphical abstract</h3><div><figure><div><div><picture><source><img></source></picture></div></div></figure></div></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611998","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
AdsorptionPub Date : 2025-03-10DOI: 10.1007/s10450-025-00607-6
Saheed O. Sanni, Agnes Pholosi, Vusumzi E. Pakade, Hendrik G. Brink
{"title":"Adsorptive and photocatalytic remediation of greywater in wastewater: a review","authors":"Saheed O. Sanni, Agnes Pholosi, Vusumzi E. Pakade, Hendrik G. Brink","doi":"10.1007/s10450-025-00607-6","DOIUrl":"10.1007/s10450-025-00607-6","url":null,"abstract":"<div><p>Bathroom, and laundry greywater (GW) components are considered significant urban wastewater and are classified as hazardous substances that contaminate groundwater resources. Thus, achieving permitted levels for GW before discharging into the environment requires the removal or reduction, which has become a challenge. Various techniques have been developed to decontaminate GW from wastewater, comprising biological, chemical, filtration, adsorption, membrane separation, and photocatalytic degradation. Due to the simplicity, cost-effectiveness, abundance of materials, and capacity for facile scaling-up for remediation purposes, adsorption and photocatalysis technologies have been widely utilized in GW wastewater treatment. This review thus first explains the sources of GW and components found within this particular wastewater, which are critical for removal. The second part reviews various adsorbents or photocatalysts, including materials of macro, micro, and nanosize utilized for GW treatment. The review highlights the significance of activated carbon among all adsorbents under adsorption technology reviewed with the highest removal rate of chemical oxygen demand (COD), and biochemical oxygen demand BOD in GW. Moreover, the doped titanium dioxide photocatalyst also presented significant removal of COD, and BOD in GW within a shorter space of time. The impact of surface area and chemical functionalities of the adsorbent, and whilst aspect of nanostructure and absorptivity of photocatalyst in the visible region of the solar spectrum on the expedited removal of GW was also highlighted. Furthermore, this review emphasizes photocatalyst nanomaterial achieving a complete mineralization of different components present in GW, into mineral products.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143583469","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
AdsorptionPub Date : 2025-03-10DOI: 10.1007/s10450-025-00610-x
Naglaa Salem EL-Sayed, Sawsan Dacrory, Mohamed El-Sakhawy, El Barbary Hassan, Samir Kamel
{"title":"Fabrication of nanocomposite based on oxidized biochar and oxidized cellulose nanofibers and its potential cd(II) adsorption","authors":"Naglaa Salem EL-Sayed, Sawsan Dacrory, Mohamed El-Sakhawy, El Barbary Hassan, Samir Kamel","doi":"10.1007/s10450-025-00610-x","DOIUrl":"10.1007/s10450-025-00610-x","url":null,"abstract":"<div><p>Herein, the oxidized biochar (OBC) derived from rice straw was prepared and homogeneously embedded into TEMPO-mediated oxidized cellulose nanofiber (TOCNF). The resulting colloidal suspension, when mixed with OBC and crosslinked via ionic interaction using branched polyethyleneimine, forms nanocomposites with promising potential. The characterization of these composites, including SEM, EDX, surface morphology, and spatial elemental composition, reveals their unique properties. The effect of adding OBC to TOCNF at different ratios is estimated by surface area analysis following the BET and BJH methods. The adsorption settings for the as-formed composites were investigated to optimize the adsorption effectiveness of the fabricated sorbents. These conditions included contact time, Cd(II) concentration, pH, and sorbent dosage. With greater adsorption effectiveness of 70% and 90% at 1 h and 2 h, the nanocomposite with an equal ratio of OBC and TOCNF was discovered to be a valuable sorbent for Cd(II) elimination (0.15 g of BCC3 composite in 50 mL of 100 mg/L Cd(II) at pH 7.0). The adsorption process was modeled using kinetic and isotherm models. The correlation coefficients for the pseudo-first and second-order kinetics are similar and closest to 1.0 based on the data. Thus, Cd(II) adsorption may involve both physio-sorption and chime-sorption. Additionally, the linear fitting of the Freundlich isotherm model demonstrated a heterogeneous and multilayer surface interaction with the greatest adsorption capability of 44 mg/g. Suggesting potential applications in environmental engineering and materials science.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://link.springer.com/content/pdf/10.1007/s10450-025-00610-x.pdf","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143583403","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
AdsorptionPub Date : 2025-03-10DOI: 10.1007/s10450-025-00611-w
Saba N. Fayyadh, Nurfaizah A. Tahrim, Wan Nur Aini Wan Mokhtar
{"title":"Predicting particle size of Iron magnetic nanoparticles synthesized from celery extract using artificial neural networks and regression learner models","authors":"Saba N. Fayyadh, Nurfaizah A. Tahrim, Wan Nur Aini Wan Mokhtar","doi":"10.1007/s10450-025-00611-w","DOIUrl":"10.1007/s10450-025-00611-w","url":null,"abstract":"<div><p>An important factor that defines the behavior of Ferric magnetic nanoparticles (FeMNPs) in environmental applications is the particle size. In this work, the researcher sought to utilize Artificial Neural Networks (ANN) and a regression learner, developed on Matlab software, to predict the particle size of FeMNPs. More precisely, the experiments involved the prediction of particle size of FeMNPs during their synthesis using celery extract. The characterization studies using field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), and X-ray diffraction (XRD) analyses showed that the optimal experimental conditions gave the particle size of 18.01 nm. The two models that have been created for the prediction of particle size include Artificial Neural Network and Regression Learner using pH, reaction time, temperature, and celery extract concentration as parameters. From the analysis of the obtained graphs and the value of the mean square error of the ANN model equal to 0.0142, it was evident that the predictive capability of the model was satisfactory and in good agreement with the experimental data. The reliability of the predictions was further verified by the regression learner model, as from a data point, the predicted and actual particle sizes were 18.41 nm and 18 nm at pH 9. Thus, these models are believed to be efficient and precise in particle size prediction; moreover, they appear to be a useful tool for the optimization of the process factors.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143583470","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
AdsorptionPub Date : 2025-03-05DOI: 10.1007/s10450-025-00598-4
T. Seki, R. Futamura, K. Nakamura, Y. Murata, R. Sekiguchi, T. Iiyama
{"title":"Self-template synthesis of nanoporous carbons from π-conjugated ionic liquids with aromatic functionalities","authors":"T. Seki, R. Futamura, K. Nakamura, Y. Murata, R. Sekiguchi, T. Iiyama","doi":"10.1007/s10450-025-00598-4","DOIUrl":"10.1007/s10450-025-00598-4","url":null,"abstract":"<div><p>Ionic liquids (ILs) are liquids composed of pure ionic components with melting points near room temperature that exhibit unique properties. They are also known as designer solvents. In particular, π-conjugated functional ILs demonstrate photoluminescent properties, making them promising for new applications. In addition, the organic moieties of ILs can function as precursors for carbon materials, facilitating efficient polymerization reactions at high temperatures. In this paper, we present the structural aspects of nanoporous carbon materials derived from π-conjugated ILs, revealing that the domain structure of these ILs plays a crucial role in the carbonization process, as observed from the florescence spectroscopy of the precursor π-conjugated IL. This paper proposes a synthesis process for nanoporous carbon from π-conjugated ILs, demonstrating the thermal stability of ILs with mesoscopic domain structures, thereby promoting carbonization reactions while pore formation occurs simultaneously. This study expands the potential applications of π-conjugated ILs across various fields, and contributes to a deeper understanding of their unique properties from microscopic observations.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143553812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
AdsorptionPub Date : 2025-02-22DOI: 10.1007/s10450-025-00594-8
Mohamed J. Saadh, Mohammed Ahmed Mustafa, Shahad Mohammed Dhiaa, Subhash Chandra, Ayat Hussein Adhab, Maher Kamal, Eftikhaar Hasan Kadhum, Batool Ali Ahmed, Mounir M. Bekhit
{"title":"Chlormethine drug adsorption on the zinc oxide nanotube surface for drug delivery system","authors":"Mohamed J. Saadh, Mohammed Ahmed Mustafa, Shahad Mohammed Dhiaa, Subhash Chandra, Ayat Hussein Adhab, Maher Kamal, Eftikhaar Hasan Kadhum, Batool Ali Ahmed, Mounir M. Bekhit","doi":"10.1007/s10450-025-00594-8","DOIUrl":"10.1007/s10450-025-00594-8","url":null,"abstract":"<div><p>Zinc oxide nanotubes (ZnONTs) are a promising option for various drug delivery systems due to their non-cytotoxic and chemically stable properties. This study investigates the drug delivery capabilities and adsorption properties of ZnONTs as a delivery vehicle for the anti-cancer drug chlormethine (CM) using density functional theory (DFT) and considering solvent effects. The results indicate that the Zn atoms on the ZnONT surface are the most favorable sites for CM adsorption. The Cl atom in the chlormethine (CM) drug binds strongly to the pyramidal site of the zinc oxide nanotube (ZnONT), resulting in favorable physical adsorption. In this configuration, the Cl atom of CM interacts with a Zn atom of the ZnONT at a distance of 2.090 Å, with an adsorption energy of -20.45 kcal/mol. To explore attributes of drug-nanotube complex in the excited state, UV-vis data of interaction of CM/ZnONT system has been investigated. The maximum absorption wavelength of the drug shows a significant shift towards the red end of the spectrum when it is adsorbed on the surface of the nanotube. This suggests that the nanotube could also be used as an optical sensor to detect and monitor the presence of the drug molecule. In low pH, mechanism of drug release reveals CM can be released in cancer tissues. This research presents precise mechanism of CM interaction with ZnONT and shows that ZnONT is proper option as delivery vehicle for CM.</p></div>","PeriodicalId":458,"journal":{"name":"Adsorption","volume":"31 3","pages":""},"PeriodicalIF":3.0,"publicationDate":"2025-02-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143471853","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}