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1.
Materials (Basel) ; 17(17)2024 Sep 05.
Article in English | MEDLINE | ID: mdl-39274771

ABSTRACT

The partial replacement effect of Portland cement by geothermal nano-SiO2 waste (GNSW) for sustainable Portland-cement-based concrete was investigated to improve the properties of concrete exposed at high critical temperatures. Portland cement was partially replaced by 20 and 30 wt.% of GNSW. The partial replacement effect on Portland-cement-based concrete subjected to 350, 550, and 750 °C was evaluated by measuring the weight changes, ultrasonic pulse velocity, thermogravimetric and differential thermal analysis, X-ray diffraction, surface inspection, and scanning electron microscopy under residual conditions. The ultrasonic pulse velocity results showed that the GNSW specimens maintained suitable stability after being heated to 350 °C. The SEM analysis revealed a denser microstructure for the 20 wt.% of partial replacement of Portland cement by GNSW specimen compared to the reference concrete when exposed to temperatures up to 400 °C, maintaining stability in its microstructure. The weight losses were higher for the specimens with partial replacements of GNSW than the reference concrete at 550 °C, which can be attributed to the pozzolanic activity presented by the GNSW, which increases the amounts of CSH gel, leading to a much denser cementitious matrix, causing a higher weight loss compared to the reference concrete. GNSW is a viable supplementary cementitious material, enhancing thermal properties up to 400 °C due to its high pozzolanic activity and filler effect while offering environmental benefits by reducing industrial waste.

2.
Gels ; 10(9)2024 Sep 12.
Article in English | MEDLINE | ID: mdl-39330189

ABSTRACT

Zn-air batteries (ZABs) are a promising technology; however, their commercialization is limited by challenges, including those occurring in the electrolyte, and thus, gel polymer electrolytes (GPEs) and hydrogels have emerged as substitutes for traditional aqueous electrolytes. In this work, PVA/PAA membranes were synthesized by the solvent casting method and soaked in 6 M KOH to act as GPEs. The thickness of the membrane was modified (50, 100, and 150 µm), and after determining the best thickness, the membrane was modified with synthesized SiO2 nanospheres and multi-walled carbon nanotubes (CNTs). SEM micrographs revealed that the CNTs displayed lengths of tens of micrometers, having a narrow diameter (95 ± 7 nm). In addition, SEM revealed that the SiO2 nanospheres had homogeneous shapes with sizes of 110 ± 10 nm. Physicochemical experiments revealed that SiO2 incorporation at 5 wt.% increased the water uptake of the PVA/PAA membrane from 465% to 525% and the ionic conductivity to 170 mS cm-1. The further addition of 0.5 wt.% CNTs did not impact the water uptake but it promoted a porous structure, increasing the power density and the stability, showing three-times-higher rechargeability than the ZAB operated with the PVA/PAA GPE.

3.
Molecules ; 29(11)2024 Jun 03.
Article in English | MEDLINE | ID: mdl-38893509

ABSTRACT

The catalytic properties of three copper complexes, [Cu(en)2](ClO4)2 (1), [Cu(amp)2](ClO4)2, (2) and [Cu(bpy)2](ClO4)2 (3) (where en = ethylenediamine, amp = 2-aminomethylpyridine and bpy = 2,2'-bipyridine), were explored upon the oxidation of benzyl alcohol (BnOH). Maximized conversions of the substrates to their respective products were obtained using a multivariate analysis approach, a powerful tool that allowed multiple variables to be optimized simultaneously, thus creating a more economical, fast and effective technique. Considering the studies in a fluid solution (homogeneous), all complexes strongly depended on the amount of the oxidizing agent (H2O2), followed by the catalyst load. In contrast, time seemed to be statistically less relevant for complexes 1 and 3 and not relevant for 2. All complexes showed high selectivity in their optimized conditions, and only benzaldehyde (BA) was obtained as a viable product. Quantitatively, the catalytic activity observed was 3 > 2 > 1, which is related to the π-acceptor character of the ligands employed in the study. Density functional theory (DFT) studies could corroborate this feature by correlating the geometric index for square pyramid Cu(II)-OOH species, which should be generated in the solution during the catalytic process. Complex 3 was successfully immobilized in silica-coated magnetic nanoparticles (Fe3O4@SiO2), and its oxidative activity was evaluated through heterogenous catalysis assays. Substrate conversion promoted by 3-Fe3O4@SiO2 generated only BA as a viable product, and the supported catalyst's recyclability was proven. Reduced catalytic conversions in the presence of the radical scavenger (2,2,6,6-tetrametil-piperidi-1-nil)oxil (TEMPO) indicate that radical and non-radical mechanisms are involved.

4.
Nanomaterials (Basel) ; 14(12)2024 Jun 13.
Article in English | MEDLINE | ID: mdl-38921898

ABSTRACT

A new curcuminoid molecule (3) has been designed and synthesized, containing a central -(CH2)2-COOH chain at the α carbon of the keto-enol moiety in the structure. The carboxylic acid group is added to react with exposed amino groups on silica oxide nanoparticles (nSiO2), forming an amide bond to attach the curcuminoid moiety to the nSiO2 covalently. The Kaiser test quantifies the functionalization degree, yielding 222 µmol of curcuminoid per gram of nanoparticles. The synthesized hybrid nanosystem, nSiO2-NHCO-CCM, displays significant emission properties, with a maximum emission at 538 nm in dichloromethane, similar to curcuminoid 1 (without the central chain), which emits at 565 nm in the same solvent. Solvent-induced spectral effects on the absorption and emission bands of the new hybrid nanosystem are confirmed, similar to those observed for the free curcuminoid (1). The new nanosystem is evaluated in the presence of kerosene in water, showing an emission band at 525 nm as a detection response. The ability of nSiO2-NHCO-CCM to change its fluorescence when interacting with kerosene in water is notable, as it overcomes the limitation caused by the insolubility of free curcuminoid 1 in water, allowing for the exploitation of its properties when connected to the water-stable nanosystem for future detection studies.

5.
MethodsX ; 12: 102642, 2024 Jun.
Article in English | MEDLINE | ID: mdl-38660026

ABSTRACT

The number of publications related to the implementation of nanotechnology in the construction industry, and specifically to the application of nanosilica (SiO2), has had a constant increase in recent years. Based on this, in the present work, an analysis was carried out using bibliometric techniques, with the aim at characterizing the development of specialized literature and identifying the largest areas of growth in the field, maintaining hydrophobic nanosilica as the research guideline. This analysis acquired information from the Scopus and Web of Science (WoS) databases to compare bibliometric indicators of the publications. It should be noted that, even though bibliometric analysis is useful to identify the study areas of greatest interest, to complement this work, the implementation of a method that helped in the research process to obtain the most important bibliography was required. This study implemented Methodi Ordinatio, which helped to take a new direction. Therefore, based on this method, a list of articles cataloged and ranked is obtained, which is the basis for integrating the final bibliographic portfolio. •The study applies the Methodi Ordinatio to obtain a portfolio of the most relevant articles to guide the researchers' work.•Insightful information can be obtained using VOSviewer to analyze and visualize metadata of the bibliographic portfolio.•The study demonstrates how the alpha value in the InOrdinatio formula modifies the resulting portfolio.

6.
Heliyon ; 10(6): e27786, 2024 Mar 30.
Article in English | MEDLINE | ID: mdl-38524581

ABSTRACT

Nanostructured materials with controllable properties have been used to cage and release various types of compounds. In the present study, iron-loaded nanostructured sol-gel SiO2-Fe materials were prepared and injected into the rat brain to develop a method for gradual iron delivery into the neurons with the aims to avoid acute iron toxicity and develop an animal model of gradual, metal-induced neurodegeneration. Nanoparticles were prepared by the traditional method of hydrolysis and condensation reactions of tetraethyl orthosilicate at room temperature and subsequent heat treatment at 200 °C. FeSO4 was added in situ during the silica preparation. The resulting materials were characterized by UV-VIS and infrared spectroscopies, X-ray diffraction, and N2 adsorption-desorption. An in vitro ferrous sulfate release test was carried out in artificial cerebrospinal fluid as the release medium showing successful ferrous sulfate loading on nanostructured silica and sustained iron release during the test time of 10 h. Male Wistar rats administered with SiO2-Fe nanoparticles in the substantia nigra pars compacta (SNpc) showed significant intraneuronal increase of iron, in contrast to the animals administered with FeSO4 that showed severe neuronal loss, 72 h post-treatment. Both treatments induced lipid fluorescent product formation in the ventral midbrain, in contrast to iron-free SiO2 and PBS-only injection controls. Circling behavior was evaluated six days after the intranigral microinjection, considered as a behavioral end-point of brain damage. The apomorphine-induced ipsilateral turns in the treated animals presented significant differences in relation to the control groups, with FeSO4 administration leading to a dramatic phenotype, compared to a milder impact in SiO2-Fe administrated animals. Thus, the use of SiO2-Fe nanoparticles represents a slow iron release system useful to model the gradual iron-accumulation process observed in the SNpc of patients with idiopathic Parkinson's disease.

7.
Nanomaterials (Basel) ; 13(17)2023 Sep 02.
Article in English | MEDLINE | ID: mdl-37686987

ABSTRACT

Luminescent solar concentrators (LSCs) have become an attractive way to produce green energy via their integration into buildings as photovoltaic windows. Recently, carbon quantum dots (C-QDs) have become the most studied luminescent material for the manufacture of luminescent solar concentrators due to their advantages, such as low toxicity, sustainability, and low cost. Despite the advantages of carbon quantum dots, they remain a low-efficiency material, and it is difficult to fabricate LSCs with a good performance. To address this problem, some of the research has used SiO2 nanoparticles (Nps) to produce a light-scattering effect that helps to improve the system performance. However, these studies are limited and have not been discussed in detail. In this regard, this research work was designed to evaluate the contribution of the scattering effect in different systems of carbon quantum dots used in a possible luminescent solar concentrator. To carry out this study, C-QDs and SiO2 Nps were synthesized by hydrothermal methods and the Stober method, respectively. We used different concentrations of both materials to fabricate film LSCs (10 × 10 cm2). The results show that the light scattered by the SiO2 Nps has a double contribution, in terms of light redirected towards the edges of the window and as a secondary source of excitation for the C-QDs; thus, an improvement in the performance of the LSC is achieved. The best improvement in photoluminescence is achieved when the films are composed of 20% wt carbon quantum dots and 10% wt SiO2 Nps, reaching a gain of 16% of the intensity of the light incident on the edges of the window with respect to the LSCs where only C-QDs were used.

8.
Spectrochim Acta A Mol Biomol Spectrosc ; 300: 122915, 2023 Nov 05.
Article in English | MEDLINE | ID: mdl-37269659

ABSTRACT

A nanosensor based on magnetic core-shell nanoparticles functionalized with rhodamine derivative, N-(3-carboxy)acryloyl rhodamine B hydrazide (RhBCARB), using (3-aminopropyl)triethoxysilane (APTES) as a linker, has been synthesized for detection of Cu(II) ions in water. The magnetic nanoparticle and the modified rhodamine were fully characterized, showing a strong orange emission sensitive to Cu(II) ions. The sensor shows a linear response from 10 to 90 µg L-1, detection limit of 3 µg L-1 and no interference of Ni(II), Co(II), Cd(II), Zn(II), Pb(II), Hg(II) and Fe(II) ions. The nanosensor performance is similar to those described in the literature, being a viable option for the determination of Cu(II) ions in natural waters. In addition, the magnetic sensor can be easily removed from the reaction medium with the aid of a magnet and its signal recovered in acidic solution, allowing its reuse in subsequent analysis.


Subject(s)
Copper , Fluorescent Dyes , Copper/analysis , Rhodamines , Ions , Magnetic Phenomena
9.
ACS Appl Mater Interfaces ; 15(19): 23146-23159, 2023 May 17.
Article in English | MEDLINE | ID: mdl-37155614

ABSTRACT

This study explores the use of silica-coated bacterial nanocellulose (BC) scaffolds with bulk macroscopic yet nanometric internal pores/structures as functional supports for high surface area titania aerogel photocatalysts to design flexible, self-standing, porous, and recyclable BC@SiO2-TiO2 hybrid organic-inorganic aerogel membranes for effective in-flow photo-assisted removal of organic pollutants. The hybrid aerogels were prepared by sequential sol-gel deposition of the SiO2 layer over BC, followed by coating of the resulting BC@SiO2 membranes with a porous titania aerogel overlayer of high surface area using epoxide-driven gelation, hydrothermal crystallization, and subsequent supercritical drying. The silica interlayer between the nanocellulose biopolymer scaffold and the titania photocatalyst was found to greatly influence the structure and composition, particularly the TiO2 loading, of the prepared hybrid aerogel membranes, allowing the development of photochemically stable aerogel materials with increased surface area/pore volume and higher photocatalytic activity. The optimized BC@SiO2-TiO2 hybrid aerogel showed up to 12 times faster in-flow photocatalytic removal of methylene blue dye from aqueous solution in comparison with bare BC/TiO2 aerogels and outperformed most of the supported-titania materials reported earlier. Moreover, the developed hybrid aerogels were successfully employed to remove sertraline drug, a model emergent contaminant, from aqueous solution, thus further demonstrating their potential for water purification.


Subject(s)
Silicon Dioxide , Titanium , Silicon Dioxide/chemistry , Titanium/chemistry , Biopolymers/chemistry , Water/chemistry
10.
Nanomaterials (Basel) ; 13(8)2023 Apr 19.
Article in English | MEDLINE | ID: mdl-37110988

ABSTRACT

TiO2-SiO2 thin films were created on Corning glass substrates using a simple method. Nine layers of SiO2 were deposited; later, several layers of TiO2 were deposited, and their influence was studied. Raman spectroscopy, high resolution transmission electron spectroscopy (HRTEM), an X-ray diffractometer (XRD), ultraviolet-visible spectroscopy (UV-Vis), a scanning electron microscope (SEM), and atomic force microscopy (AFM) were used to describe the sample's shape, size, composition, and optical characteristics. Photocatalysis was realized through an experiment involving the deterioration of methylene blue (MB) solution exposed to UV-Vis radiation. With the increase of TiO2 layers, the photocatalytic activity (PA) of the thin films showed an increasing trend, and the maximum degradation efficiency of MB by TiO2-SiO2 was 98%, which was significantly higher than that obtained by SiO2 thin films. It was found that an anatase structure was formed at a calcination temperature of 550 °C; phases of brookite or rutile were not observed. Each nanoparticle's size was 13-18 nm. Due to photo-excitation occurring in both the SiO2 and the TiO2, deep UV light (λ = 232 nm) had to be used as a light source to increase photocatalytic activity.

11.
Environ Res ; 228: 115860, 2023 07 01.
Article in English | MEDLINE | ID: mdl-37030405

ABSTRACT

The immobilization of TiO2-SiO2 (TSO) materials on seed mats stands as a practical way to help the germination and early growth of tomato plants (Solanum Lycopersicum). Mesoporous materials are functionalized with triethanolamine (TEA) and loaded with the biocide molecule of carvacrol (CAR). The effect of CAR on the parameters of germination percentage, germination time, root, shoot length, and chlorophyll content of seeds and/or tomato seedlings are investigated. The germination experiments were carried out using seed mats coated with the TSO materials, also TSO powdered materials were put directly on the tomato seeds to study their effect on germination. Direct deposition of TSO composites achieved the complete germination and longer shoots due to the cooperative interactions among nanomaterials, carvacrol, and the tomato seed. However, the handling of the seeds and the detrimental effect of powder in the germination system made difficult the application with agricultural purposes. The plastic seed mats provide a practical system with lower germination, but more homogenous growth of root/shoot is possible. Surprisingly, in this methodology the carvacrol presents a detrimental effect on germination due to less interaction with the seeds. The handling of seeds and recover of the nanomaterials and its reuse are advantages of the plastic seed mats, which together with less wastage of seeds suggest a potential use in agriculture. The as-synthetized TSO NPs, together with the functionalization of triethanolamine and carvacrol used to promote the health germination of the seeds, allows the control of the time for seed germination, germination %, and length for the root/shoot of seed tomato germination. The immobilization of mesoporous materials results in an alternative to help the germination and early growth of agricultural plants searching to avoid the lixiviation of nanomaterials to the environment.


Subject(s)
Germination , Solanum lycopersicum , Silicon Dioxide , Seeds
12.
ACS Appl Mater Interfaces ; 15(5): 6548-6560, 2023 Feb 08.
Article in English | MEDLINE | ID: mdl-36696256

ABSTRACT

The COVID-19 pandemic has emerged as an unprecedented global healthcare emergency, demanding the urgent development of effective materials to inactivate the SARS-CoV-2 virus. This research was planned to disclose the remarkable biocidal activity of SiO2-Ag composites incorporated into low-density polyethylene. For this purpose, a joint experimental and theoretical [based on first-principles calculations at the density functional theory (DFT) level] study is performed. Biological assays showed that this material eliminatesStaphylococcus aureusand SARS-CoV-2 virus in just 2 min. Here, we investigate a previously unexplored process that we postulate may occur along the O2 and H2O adsorption and activation processes of pure and defective SiO2-Ag surfaces for the generation of reactive oxygen species (ROS). The obtained results help us to predict the nature of ROS: superoxide anion radicals, •O2-, hydroxyl radicals, •OH, and hydroperoxyl radicals, •HO2, that destroy and degrade the structure of the SARS-COV-2 virus. This is consistent with the DFT studies, where the energetic, electronic, and magnetic properties of the intermediates show a feasible formation of ROS. Present findings are expected to provide new insights into the relationship among the structure, property, and biocidal activity of semiconductor/metal SiO2-Ag composites.


Subject(s)
COVID-19 , SARS-CoV-2 , Humans , Silicon Dioxide/chemistry , Reactive Oxygen Species , Pandemics , Models, Theoretical
13.
Environ Sci Pollut Res Int ; 30(8): 21494-21511, 2023 Feb.
Article in English | MEDLINE | ID: mdl-36272000

ABSTRACT

Rice is among the main foods produced in the world and is part of the daily diet of most families. The main waste from rice processing is rice husk (RH), which has been used as biomass for energy generation through combustion. In this process, rice husk ash (RHA) is generated as a residue, and its silica (SiO2) content varies from 85 to 98%. The present work describes the study of the extraction of silica from RHA by the ultrasound-assisted sol-gel method. An experimental design based on the response surface methodology (RSM) with the symmetrical, second-order rotational central composite design (RCCD) was applied to determine the best extraction conditions considering extraction time and molar ratio (n) as variables = nNaOH/nSilica). These optimal conditions were then applied to three ash samples, two obtained by the combustion process in a boiler furnace, with a mobile grate system (RHAC1 and RHAC2), and one obtained by the pyrolysis process (RHAP) carried out in a fixed bed reactor. Results showed that a molar ratio of 4.4, and an extraction time of 107 min were the best extraction conditions, leading to a yield of 73.3% for RHAP, 43.9% for RHAC1, and 31.1% for RHAC2. It was found that the extraction yield and textural properties of the silica obtained depend on the characteristics of the ash used. The silica extracted from RHAC1 presented a surface area of 465 m2.g-1, mesopores of 4.69 nm, purity greater than 95%, and an ultra-fine granulometric distribution, reaching nanoparticle dimensions, characteristics comparable to commercially available silicas.


Subject(s)
Oryza , Silicon Dioxide , Humans , Silicon Dioxide/chemistry , Oryza/chemistry
14.
Plants (Basel) ; 11(24)2022 Dec 09.
Article in English | MEDLINE | ID: mdl-36559556

ABSTRACT

Agriculture needs to decrease the use of agrochemicals due to their high toxicity and adopt new strategies to achieve sustainable food production. Therefore, nanoparticles (NPs) and plant growth-promoting bacteria (PGPB) have been proposed as viable strategies to obtain better crop yields with less environmental impact. Here, we describe the effect of silica nanoparticles (SiO2-NPs) on survival, antioxidant enzymatic activity, phosphate solubilization capacity, and gibberellin production of Bacillus cereus-Amazcala (B.c-A). Moreover, the effect of the co-application of SiO2-NPs and B.c-A on seed germination, physiological characteristics, and antioxidant enzymatic activity of chili pepper plants was investigated under greenhouse conditions. The results indicated that SiO2-NPs at 100 ppm enhanced the role of B.c-A as PGPB by increasing its phosphate solubilization capacity and the production of GA7. Moreover, B.c-A catalase (CAT) and superoxide dismutase (SOD) activities were increased with SiO2-NPs 100 ppm treatment, indicating that SiO2-NPs act as a eustressor, inducing defense-related responses. The co-application of SiO2-NPs 100 ppm and B.c-A improved chili pepper growth. There was an increase in seed germination percentage, plant height, number of leaves, and number and yield of fruits. There was also an increase in CAT and PAL activities in chili pepper plants, indicating that bacteria-NP treatment induces plant immunity.

15.
Polymers (Basel) ; 14(16)2022 Aug 12.
Article in English | MEDLINE | ID: mdl-36015537

ABSTRACT

Hybrid coatings of SiO2 and recycled unsaturated polyester resin (R-UPR) from recycled polyethylene-terephthalate (PET) were prepared by the sol-gel process on glass substrates. First, SiO2 was synthesized by the sol-gel process using a tetraethyl orthosilicate (TEOS) solution. Next, bis(2-hydroxypropyl-terephthalate) (BHPT) was synthesized from mechanical and chemical recycling (glycolysis) of post-consumer PET bottles in propylene glycol (PG) using ZnA as catalyst, in a Vessel-type reactor (20-200 °C); maleic anhydride (MA) was added and, following the same procedure, the unsaturated polyester (UP) was synthetized, which was cooled to room temperature. Next, styrene (St) and benzoyl-peroxide (PBO)-initiator were added to obtain R-UPR. TEOS (T) and three hybrid solutions were synthesized, with molar ratios of 0:1:0 (T), 1:2:0.25 (H1), 1:1:0.25 (H2), and 1:0:0.25 (H3) for R-UPR:TEOS:3-trimethoxy-(silyl)-propyl-methacrylate (TMSPM), respectively, with which TC, HC1, HC2, and HC3 coatings were elaborated using the immersion technique and polymerized (120 °C for 24 h). The solutions were characterized by FT-IR and TGA, and the coatings by SEM, nanoindentation, AFM, adhesion, and contact angle. The results showed that SiO2 enhanced mechanical (hardness and Young's modulus) and thermal properties of the R-UPR. The coatings adhered perfectly to the substrate, with thicknesses of micrometer units and a flat surface; in addition, hydrophilicity decreased as SiO2 decreased.

16.
Int J Low Extrem Wounds ; : 15347346221119006, 2022 Aug 09.
Article in English | MEDLINE | ID: mdl-35942717

ABSTRACT

Chronic ulcers are a major public health problem, due to their chronic nature, their poor response to treatment, the high frequency of recurrences, and their affection to the patient's quality of life. Even with the development of new therapies in the field of chronic wound care, chronic ulcers remain a clinical problem. As a novel branch of research, Catalytic Nanomedicine has offered promising results in disinfection and treatment of chronic wounds through the use of bionanocatalysts, organically functionalized mesoporous nanostructured materials with catalytic properties. Particularly, Cu/TiO2-SiO2 mixed oxide bionanocatalysts have shown favorable results for chronic ulcer healing. In this work, we present the treatment of 15 patients (8 females and 7 males, mean age of 69.59 ± 12.07 years old) affected with chronic ulcers (wound age ranging from 4 months to 10 years old, mean size of 12.94 ± 18.20 cm2) by the administration of Cu/TiO2-SiO2 bionanocatalysts embedded in a nanoemulsion matrix. In all cases, complete epithelialization and healing of the lesions was achieved (healing time from 3 to 35 weeks), without the appearance of side effects. Wound healing time was analyzed in the context of initial wound size, wound's age, patient's age, and concomitant conditions, being wound size and patient's age the main factor affecting the duration of the treatment with the bionanocatalysts.

17.
Molecules ; 27(15)2022 Jul 26.
Article in English | MEDLINE | ID: mdl-35897943

ABSTRACT

SiO2-SO3H, with a surface area of 115 m2/g and pore volume of 0.38 cm3g-1, and 1.32 mmol H+/g was used as a 20% w/w catalyst for the preparation of methyl salicylate (wintergreen oil or MS) from acetylsalicylic acid (ASA). A 94% conversion was achieved in a microwave reactor over 40 min at 120 °C in MeOH. The resulting crude product was purified by flash chromatography. The catalyst could be reused three times.


Subject(s)
Microwaves , Silicon Dioxide , Aspirin , Biofuels , Catalysis , Esterification , Oils, Volatile , Plant Extracts , Plant Oils/chemistry , Salicylates
18.
J Mol Model ; 28(5): 115, 2022 Apr 07.
Article in English | MEDLINE | ID: mdl-35391628

ABSTRACT

Surface hydroxylation has been extensively studied over the years for a variety of applications, and studies involving hydroxylation of different silica surfaces are still carried out due to the interesting properties obtained from those modified surfaces. Although a number of theoretical studies have been employed to evaluate details on the hydroxylation phenomenon on silica (SiO2) surfaces, most of these studies are based on computationally expensive models commonly based on extended systems. In order to circumvent such an aspect, here we present a low-cost theoretical study on the SiO2 hydroxylation process aiming to evaluate aspects associated with water-SiO2 interaction. Details about local reactivity, chemical softness, and electrostatic potential were evaluated for SiO2 model substrates in the framework of the density functional theory (DFT) using a molecular approach. The obtained results from this new and promising approach were validated and complemented by fully atomistic reactive molecular dynamics (FARMD) simulations. Furthermore, the implemented approach proves to be a powerful tool that is not restricted to the study of hydroxylation, opening a promising route for low computational cost to analyze passivation and anchoring processes on a variety of oxide surfaces.


Subject(s)
Molecular Dynamics Simulation , Silicon Dioxide , Hydroxylation , Silicon Dioxide/chemistry , Static Electricity , Water/chemistry
19.
Nanomaterials (Basel) ; 11(3)2021 Mar 04.
Article in English | MEDLINE | ID: mdl-33806671

ABSTRACT

COVID-19, as the cause of a global pandemic, has resulted in lockdowns all over the world since early 2020. Both theoretical and experimental efforts are being made to find an effective treatment to suppress the virus, constituting the forefront of current global safety concerns and a significant burden on global economies. The development of innovative materials able to prevent the transmission, spread, and entry of COVID-19 pathogens into the human body is currently in the spotlight. The synthesis of these materials is, therefore, gaining momentum, as methods providing nontoxic and environmentally friendly procedures are in high demand. Here, a highly virucidal material constructed from SiO2-Ag composite immobilized in a polymeric matrix (ethyl vinyl acetate) is presented. The experimental results indicated that the as-fabricated samples exhibited high antibacterial activity towards Escherichia coli (E. coli) and Staphylococcus aureus (S. aureus) as well as towards SARS-CoV-2. Based on the present results and radical scavenger experiments, we propose a possible mechanism to explain the enhancement of the biocidal activity. In the presence of O2 and H2O, the plasmon-assisted surface mechanism is the major reaction channel generating reactive oxygen species (ROS). We believe that the present strategy based on the plasmonic effect would be a significant contribution to the design and preparation of efficient biocidal materials. This fundamental research is a precedent for the design and application of adequate technology to the next-generation of antiviral surfaces to combat SARS-CoV-2.

20.
Ultrason Sonochem ; 73: 105483, 2021 May.
Article in English | MEDLINE | ID: mdl-33571939

ABSTRACT

Among the different properties of the hydrophobic semiconductor surfaces, self-cleaning promoted by solar illumination is probably one of the most attractive from the technological point of view. The use of sonochemistry for nanomaterials' synthesis has been recently employed for the associated shorter reaction times and efficient route for control over crystal growth and the management of the resulting material's photocatalytic properties. Moreover, the sol-gel method coupled to sonochemistry modifies the chemical environment, with reactive species such as •OH and H2O2, which yield a homogeneous synthesis. Therefore, in the following investigation, the sol-gel method was coupled to sonochemistry to synthesize a SiO2@TiO2 composite, for which the sonochemical amplitude of irradiation was varied to determine its effect on the morphology and mechanical and self-cleaning properties. SEM and AFM characterized the samples of SiO2@TiO2 composite, and while the micrographs indicate that a high ultrasonic energy results in an amorphous SiO2@TiO2 composite with a low rugosity, which was affected in the determination of the contact angle on the surface. On the other hand, FTIR analysis suggests a significant change in both SiO2-SiO and SiO2-TiO2 chemical bonds with changes in vibrations and frequency, corroborating an important influence of the sonochemical energy contribution to the hydrolysis process. Raman spectroscopy confirms the presence of an amorphous phase of silicon dioxide; however, the vibrations of TiO2 were not visible. The evaluation of hydrophobic and self-cleaning properties shows a maximum of ultrasonic energy needed to improve the contact angle and rhodamine B (RhB) removal.

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