Pure and Applied Chemistry

Pure and Applied Chemistry

Published by De Gruyter and International Union of Pure and Applied Chemistry (IUPAC)

Online ISSN: 1365-3075

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Print ISSN: 0033-4545

Disciplines: Chemie; Chemistry; Chimie

Journal websiteAuthor guidelines

Top-read articles

100 reads in the past 30 days

Diffusion in nanoporous materials with special consideration of the measurement of determining parameters (IUPAC Technical Report)

November 2024

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101 Reads

Jörg Kärger

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Bert M. Weckhuysen

The random motion (the diffusion) of guest molecules in nanoporous host materials is key to their manifold technological applications and, simultaneously, a ubiquitous phenomenon in nature quite in general. Based on a specification of the different conditions under which molecular diffusion in nanoporous materials may occur and of the thus resulting relevant parameters, a survey of the various ways of the measurement of the determining parameters is given. Starting with a condensed introduction to the respective measuring principles, the survey notably includes a summary of the various parameters accessible by each individual technique, jointly with an overview of their strengths and weaknesses as well as of the respective ranges of observation. The presentation is complemented by basic relations of diffusion theory and molecular modeling in nanoporous materials, illustrating their significance for enhancing the informative value of each measuring technique and the added value attainable by their combination. By providing guidelines for the measurement and reporting of diffusion properties of chemical compounds in nanopores, the document aims to contribute to the clarification and standardization of the presentation, nomenclature, and methodology associated with the documentation of diffusion phenomena in nanoporous materials serving for catalytic, mass separation, and other relevant purposes.

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69 reads in the past 30 days

Production of green hydrogen through PEM water electrolysis

May 2024

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373 Reads

The need for abundant, sustainable, and clean energy is becoming increasingly important in the modern world due to continuous population growth and industrial expansion. Hydrogen (H 2 ) has been identified as a potential energy carrier due to its high gravimetric energy density. Because H 2 is not frequently found in its molecular form, it has to be obtained through various methods such as steam methane reforming, coal gasification, fossil fuels, and electrochemical techniques. H 2 produced via PEMWE has proved to be an efficient method compared to other electrolysers. The limiting factor of a PEM electrolyser system is the OER catalyst. Commercially, IrO 2 and RuO 2 are used; however, both these metals are rare and expensive. Current research reports the use of binary metal oxides as an alternative OER catalyst to decrease the overall CAPEX costs. Various synthesis methods are available, with the Adams’ fusion method being the simplest. Characterisation techniques used to evaluate the performance of these catalysts include cyclic voltammetry (CV), linear scan voltammetry (LSV), XRD, XRF, SEM/EDS, and chronopotentiometry. Hydrogen as a clean fuel has a broad potential for use across all sectors, including transportation, residential, and industrial. In recent years, extensive research has been done on all aspects of hydrogen production, storage, and transportation. This review paper aims to study other bimetallic metals to reduce the Ir content used as an oxidative evolution reaction to reduce the capital cost of the PEM electrolyser. To produce green hydrogen that could reduce the carbon footprint in several industrial processes.

Aims and scope


Pure and Applied Chemistry is the official monthly Journal of IUPAC, with responsibility for publishing works arising from those international scientific events and projects that are sponsored and undertaken by the Union. The policy is to publish highly topical and credible works at the forefront of all aspects of pure and applied chemistry, and the attendant goal is to promote widespread acceptance of the Journal as an authoritative and indispensable holding in academic and institutional libraries.

Recent articles


Diffusion in nanoporous materials with special consideration of the measurement of determining parameters (IUPAC Technical Report)
  • Article
  • Full-text available

November 2024

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101 Reads

The random motion (the diffusion) of guest molecules in nanoporous host materials is key to their manifold technological applications and, simultaneously, a ubiquitous phenomenon in nature quite in general. Based on a specification of the different conditions under which molecular diffusion in nanoporous materials may occur and of the thus resulting relevant parameters, a survey of the various ways of the measurement of the determining parameters is given. Starting with a condensed introduction to the respective measuring principles, the survey notably includes a summary of the various parameters accessible by each individual technique, jointly with an overview of their strengths and weaknesses as well as of the respective ranges of observation. The presentation is complemented by basic relations of diffusion theory and molecular modeling in nanoporous materials, illustrating their significance for enhancing the informative value of each measuring technique and the added value attainable by their combination. By providing guidelines for the measurement and reporting of diffusion properties of chemical compounds in nanopores, the document aims to contribute to the clarification and standardization of the presentation, nomenclature, and methodology associated with the documentation of diffusion phenomena in nanoporous materials serving for catalytic, mass separation, and other relevant purposes.


Fig. 1: Quantities tested as definitions of valence (and the formal charge) illustrated on octet-obeying Lewis formula of carbon monoxide with triple-bond approximation that yields non-zero formal charges.
Fig. 2: Quantities tested as definitions of valence (and the formal charge) evaluated on a Lewis formula of carbon monoxide that complies with both octet rule and 8−N rule.
Fig. 15: Lewis formulas of dichromium(II) tetraacetate molecule of 104 valence electrons and of CrO 3 with 12 electron pairs. The numbers of electrons the atom uses in bonds are in red.
Fig. 16: Repeat units of solid ReF 7 on left and ReCl 3 on right, the latter with rounded off bond distances (1 Å = 100 pm) and identification of single bonds as via electrons shared with or via both electrons donated by the bridging ligand. The cluster triangle is in blue. Numbers of atom's electrons used in bonds are in red.
Fig. 17: Repeat units of solid MoCl 6 on left and MoCl 2 on right. Numbers of atom's electrons used in bonds are in red. The cluster octahedron is in blue.

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Toward a definition of valence as a quantity (IUPAC Technical Report)

November 2024

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16 Reads

Valence has a rich history in chemistry, as a bonding concept, in terms of quantitative context, and as a true quantity. In the latter, a survey preceding this project revealed differing perceptions of valence values and helped formulate candidate definitions. This IUPAC task group evaluated nine quantities behind eight alternative definitions on 39 chemical entities of 48 bonding formulas, each giving a set of meaningful values with mutual relationships. Given the reflection principle of IUPAC normative work, 15 comparative examples with high variation of these alternative valences for an element were selected, and chemistry articles in English searched for valence-termed quantities of the compared compounds to imply the definition behind the stated valence value, the frequency of such use, and the chemistry field. Summarized preferences for the alternative definitions show two main areas of use. Organic and physical chemists count valence as a number of two-electron bonds at the atom. Inorganic chemists working with semi-metallic and metallic elements use n -valent as an adjective for oxidation state. The diverse yet infrequent use cannot be covered by a single definition of the valence quantity. Clarity in articles that use valence as a quantity is essential and achievable by stating the intended context.


Synthesis and characterization of gelzan nanocomposite scaffold incorporating Ag/Fe 2+ co-doped hydroxyapatite for antibacterial bone tissue regeneration

November 2024

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8 Reads

A nanocomposite scaffold was developed using gelzan, a natural extracellular polysaccharide, as the biopolymer matrix. Gelzan (GZ) was combined with Ag/Fe ² ⁺ co-doped hydroxyapatite (HAp) particles to enhance the scaffold’s biological properties. The aim of incorporating Ag/Fe ² ⁺ co-doped HAp was to utilize the combined antibacterial and bioactive properties of these components. The synthesized Ag/Fe ² ⁺ co-doped HAp nanoparticles, along with the gelzan-based nanocomposite scaffold produced via freeze-drying, underwent comprehensive analyses. These included Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), and biological assessments for antibacterial activity and bioactivity. The results demonstrated that the Ag/Fe ² ⁺ co-doped HAp nanocomposite scaffold possessed favourable physicochemical properties. Furthermore, the integration of Ag and Fe ² ⁺ co-doped HAp into the gelzan matrix was confirmed, revealing the scaffold’s structural and compositional characteristics. Tests of apatite formation in simulated body fluid (SBF) indicated the development of layered apatite precipitates after 7 days. The scaffold also exhibited significant antibacterial activity, with inhibition zones of 7.35 ± 0.70 mm and 5.54 ± 0.60 mm against Staphylococcus aureus and Escherichia coli , respectively. These findings suggest the scaffold’s promising potential as a biomaterial for bone tissue regeneration.


Investigation of heavy metals accumulation in Shikaripara stone mines

November 2024

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9 Reads

The study aimed to evaluate harmful compound levels in Shikaripara stone mines’ cultivated land, which is renowned for stone quarrying in Jharkhand, India. Sixteen samples were collected from the mines in Dumka district, each at varying distances from the others. The soil samples contain Pb, As, Zn, Mn, Cd, Cu, Hg, and Fe. An Inductively Coupled Plasma-Mass Spectrometer was used to determine the total concentrations of the metals (ICPMS). Calculations of the Enrichment Factor (EF), Geo-accumulation Index ( I geo ), Contamination Factors (CF), Pollution Load Index (PLI), Nemerow Index, and ecological Risk Index (RI) PLI, RI, and Nemerow Index values, considering various toxic substances’ effects on soils overall, revealed significant metal contamination in 50 % of the sampled areas. Agricultural soils exhibited significant contamination with Cu, As, and Zn as a result of nearby copper mining activities. Results advocate regular soil examination and efficient management to reduce metal pollution. Compared to other areas, contamination levels in the study region are relatively lower, emphasizing the need for continued monitoring and management. The report delves into ecological services, assessing the impacts of plastic particles and heavy metals. It sets the stage for further research on the combined effects of these substances and plastic debris on biodiversity.


Nano gold catalyst preparation and it’s p -nitrophenol catalytic degradation properties

November 2024

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8 Reads

Cacumen platyclade extracts were utilized as the reducing agent to prepare Au/Al 2 O 3 composites. XRD, BET, SEM, TEM were employed to characterize the properties of the catalyst. The catalytic activity of Au/Al 2 O 3 was studied by using NaBH 4 as the reducing agent and nitrophenol as the pollutant. The results showed that the Au/Al 2 O 3 catalyst, calcinated at 400 °C, exhibited the highest catalytic activity. With a catalyst dosage of 1 g L ⁻¹ , 2 mL NaBH 4 of 0.15 mol L ⁻¹ could degrade 96.5 % nitrophenol in 21 min at 298 K, with a reaction constant of 0.16 min ⁻¹ . Furthermore, the p -nitrophenol degradation ratio decreased by 0.8 % after ten cycles.


Nanotube formation and coating of hydroxyapatite-polyvinyl alcohol-collagen composite on Ti-6Al-4V metal alloy

November 2024

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10 Reads

Ti-6Al-4V metal is widely used as an implantable material due to its biocompatibility and corrosion resistance; however, it has low bioactive properties. The formation of nanotubes and a hydroxyapatite-polyvinyl alcohol-collagen composite coating on Ti-6Al-4V metal aims to enhance its biocompatibility and bioactivity. The nanotube oxide layer Ti-6Al-4V was formed by the anodization method. The composite’s infrared spectrum showed characteristic absorption bands from Hydroxyapatite (HAp), polyvinyl alcohol, and collagen. The composite-coated Ti-6Al-4V metal, both non-nanotube, and nanotube, showed a typical diffraction pattern of HAp and titanium element. The electron microscope image showed the uniform granular form of HAp. The corrosion test results showed that composite-coated nanotube Ti-6Al-4V metal could not improve corrosion resistance. It is also relevant to the in vitro test in a lactate ringer solution that showed the higher Ca ²⁺ ion of nanotube Ti-6Al-4V metal than that of non-nanotube Ti-6Al-4V metal.


Malaysia’s progress in achieving the United Nations sustainable development goals (SDGs) through the lens of chemistry

October 2024

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36 Reads

Malaysia has initiated a roadmap aligned with the United Nations’ 17 Sustainable Development Goals (SDGs) to integrate them into its national development strategy. Chaired by the Prime Minister, the National SDG Council has established a participatory governance structure to foster collaboration among government agencies, civil society, and the private sector, promoting understanding of the SDGs’ interconnectedness. National symposiums and focus group sessions have been conducted to raise awareness and gather stakeholder input in formulating SDG-related policies and programs. Collaboration with NGOs, civil society, and the private sector has been prioritized, with initiatives integrated into the 11th Malaysian Plan to incorporate sustainable development into the national strategy. The creation of a national SDG Roadmap will offer a systematic approach to realizing the UN’s 2030 Agenda for SDGs. Chemistry serves as a crucial element in advancing SDGs by addressing pressing challenges and exploring new avenues for sustainable development. This article examines Malaysia’s sustainable development journey through a chemical lens, addressing 12 of the 17 SDGs. Malaysia aims to play a pivotal role in achieving these goals, addressing environmental, social, and economic challenges by leveraging scientific knowledge and innovation in chemistry. The recommendations underscore Malaysia’s potential to become a more resilient and sustainable nation, contributing significantly to global sustainability efforts.


Definition of materials chemistry (IUPAC Recommendations 2024)

October 2024

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41 Reads

Materials chemistry is focused on the design, preparation, and understanding of innovative materials. It is an emerging area of research where definitions are not well established. This document defines the area of materials chemistry for the benefit of chemistry communities and the general public worldwide interested in this discipline. This recommendation defines the term “materials chemistry” as the “scientific discipline that designs, synthesizes, and characterizes materials, with particular interest on processing and understanding of useful or potentially useful properties displayed by the materials designed and synthesized for specific applications.”



Properties and units in the clinical laboratory sciences. Part XXVIII. NPU codes for characterizing subpopulations of the hematopoietic lineage, described from their clusters of differentiation molecules (IUPAC Technical Report)

September 2024

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7 Reads

This document describes how the Nomenclature for Properties and Units (NPU) terminology can be applied to differentiate between cell subpopulations of the hematopoietic lineage. The clusters of differentiation molecules are included in the NPU syntax, together with its correct affiliations to indicate their presence or absence. This allows for identification and isolation of cell populations, subsets, and differentiation stages, which is essential for correct diagnosis and treatment of several malignancies and autoimmune diseases.


Removal of acidic dyes; acid yellow 25 and acid red 4 from wastewater by degassed activated carbon

September 2024

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13 Reads

Activated carbon was prepared at 300 °C and 600 °C, characterized by SEM, EDX and XRD, and was then used as an adsorbent for the removal of acidic dyes; acid yellow 25 and acid red 4. The activated carbon prepared at high temperature (600 °C) due to its high carbon contents and surface area was subsequently used as adsorbent for the selected dyes adsorption using batch adsorption approaches to estimate different adsorption parameters. For the estimation of kinetics and equilibrium parameters a number of kinetics and isotherm models were employed. Dyes were adsorbed on activated carbon surface at a high rate for the first 15 min, after which it began to diffuse into the micro pores and thus the process became steady. The rate constant was estimated for first and second order kinetics models. The maximum adsorption capacities recorded were 526.32 mg g ⁻¹ for acid red 4 and 555.55 mg g ⁻¹ for acid yellow 25. The enthalpy change values recorded were; 19.44 kJ mol ⁻¹ for acid yellow 25 adsorption and 16 kJ mol ⁻¹ for acid red 4 adsorption, meant that the process is endothermic. The negative values of Gibbs free energy change (−393.28, −1,515.48, −2,634.68 J mol ⁻¹ ) of acid red 4 and acid yellow 25 (−251.72, −1,058.06, −2,367.84 J mol ⁻¹ ) at tested temperatures, confirmed the feasibility and spontaneity of the adsorption processes. The adsorption of dyes on the carbon surface was diffusion-controlled process, as demonstrated by the linear graph of intraparticle diffusion model.


Molecular approach to semiconductors: a shift towards ecofriendly manufacturing and neuroinspired interfaces

September 2024

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65 Reads

Energy dissipation through physical downscaling towards more complex types of memory and logic devices, loss of ultrapure water and consumption of large amounts of (toxic) chemicals for wafer cleaning processes, as well as high thermal budget of solid-state synthesis and thin film growth of standard semiconductors including the use of rare earth elements – all this poses great challenges for semiconductor materials science and technology. Therefore, research and development of alternative methods for micro- and nanofabrication and chemical functionalization of a new type of resource- and energy-efficient semiconductors as the core component of every computer chip is crucial. One of the promising opportunities is the transformation of today’s complementary metal-oxide-semiconductor (CMOS) electronics into ecofriendly and neuroinspired electronics driven by molecular design and multi-level switching mechanisms at room temperature. The sustainable chemical technology of electron transport and switching materials in semiconductor manufacturing and the development of devices with new unconventional nanophysics, improved performance, and augmented functionalities (beyond-CMOS and More-than-Moore) is becoming increasingly important in the context of a gradual transition to a future-oriented concept of Internet of Everything (IoE). In this article, we focus on the technological significance of semiconductor preparation from single-source (molecular) precursors and the prospect of functionalizing semiconductors using DNA origami nanotechnology and stimuli-responsive metal–oxygen cluster ions such as polyoxometalates (POMs). We also describe the advanced characterization of these qualified molecular systems by soft X-rays. We emphasize the technical relevance of using solution-based methods for the bottom-up preparation of novel and hybrid semiconductors as well as their challenging scalability and the compatibility of methods of molecular technology with lithography-based mass production. Our article aims to contribute to the achievement of the United Nations’ Sustainable Development Goal 9 (Industry, Innovation and Infrastructure).


The impact of nanofiller composition and nature on the enhancement of mechanical and rheological properties of poly(lactic acid) (PLA) nanobiocomposite films is achieved by regulating the spacing of organic fillers and PLA crystallinity

September 2024

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8 Reads

This study examines the morphology and various thermal, mechanical, and rheological properties of polylactic acid (PLA)-based nanobiocomposites. The objective of this investigation is to evaluate the potential of modified Algerian clay as a nanofiller through an examination of the characteristics of PLA/Mag-CTA and PLA/CMC nanobiocomposites with varying levels of prepared fillers. This study is concerned with the synthesis of poly(lactic acid)/Maghnite-CTA (PLA/Mag-CTA) and poly(lactic acid)/microcrystalline cellulose (CMC) nanobiocomposites, with two distinctive catalysts and organic reinforcements produced in solution. The outcomes of the various techniques employed demonstrate that PLA nanobiocomposites exhibit a mixed morphology, comprising intercalation and exfoliation. The results from the diverse techniques used show that the PLA nanobiocomposites developed have a mixed intercalated-exfoliated morphology. The dispersion of the Maghnite-CTA filler and microcrystalline cellulose was enhanced during the production of the various materials, as well as the presence of aggregates at high levels. The best rheological performance, corresponding to the optimal dispersion of the nanofiller, was observed for a low quantity of organic filler. Thermal behavior properties were significantly enhanced with the incorporation of the two nanofillers. Analysis by steric exclusion chromatography showed that the fillers used in the nanobiocomposite synthesis increased the average molecular weights of the PLA chains, while the polydispersity index remained constant.


Green chemistry for all: three principles of Inclusive Green and Sustainable Chemistry Education

August 2024

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94 Reads

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7 Citations

The three principles of Inclusive Green and Sustainable Chemistry Education (IGSCE) are presented to guide the reflection, design, and implementation of potentially inclusive materials and approaches. These principles refer to (i) embracing student-centered learning, (ii) promoting teaching in the five levels of representation in chemistry, and (iii) adapting the curriculum to empower students to apply their academic skills effectively to real-life situations through supportive teaching and social guidance. Educational elements conducive to potentially inclusive classrooms and their interconnections are identified and discussed. These include using the Triangular Bipyramid Metaphor (TBM) to facilitate academic inclusivity for individuals with and without disabilities, such as those who are deaf and blind. Further, the importance of ensuring that all students, regardless of their abilities, can fully participate in the educational experience is highlighted, aligning with Sustainable Development Goal 4 (SDG #4) to achieve inclusive education and lifelong learning opportunities. Green chemistry should be available to everyone, not just a few. It promotes sustainable development and deserves global recognition and support. The change agents targeted by these three principles of IGSCE include, but are not limited to, educators, researchers, teachers, and students in secondary and university education.


The case of the disappearing energy: potential energies in concentration gradients

August 2024

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31 Reads

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1 Citation

This paper reviews observations on processes involving concentration gradients to show that (1) Concentration gradients can do external work during discharge if the system is arranged in a manner that requires it. (2) Work has to be done on the system (i.e. energy has to be added) to create a concentration gradient. (3) Concentration gradients can spontaneously discharge with no change in energy except interaction energy. These three observations are significant since, together, these observations demonstrate an apparent violation of the law of conservation of energy which is resolved by proposing that a probability field is a common element for all concentration gradients. This paper thus introduces two new concepts into thermodynamics: (1) Many spontaneous processes occur because of an increase in probability, not because of a decrease in the energy state of the system. (2) Concentration gradients coincide with a probability field and a constraint-dependent and temperature-dependent potential energy.


Outreach in coordinated individual events: the GCS format of CNR Italy

August 2024

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5 Reads

Global Conversation on Sustainability (GCS) 2023 was enthusiastically welcomed by researchers of the National Research Council of Italy (CNR). Highly committed to international organizations such as IUPAC and ISC, the promoters participated to the 2023 edition of the Global Conversation on Sustainability hosting a local in person event held in one of the major CNR institute for chemistry research. The format was a round-table discussion involving colleagues of different age, gender, experience, and area of expertise, who participated to an informal dialogue with the aim of reflecting and sharing aspects of the respective research activities contributing to sustainable development goals. From many chemistry research areas, it emerged a wide range of subjects, which stimulated an interesting and purpose-oriented discussion. Therefore, GCS 2023 at CNR prompted a reflection on how improving chemists’ impact on sustainability including laboratories’ practises and on considering communication becoming part of scientific process. Transformation requires continuous investment in research and innovation and evolving scientific activities, but also requires synergies, collaborations and policy making on cross-cutting issues that can make this successful. Global initiatives as GCS, in the framework of international scientific organizations, represent a key global vehicle for enhancing the big area of science communication. Overcoming time and spatial limitations, these initiatives enable to link global and locally tailored in person events.


Removal of metaldehyde pesticide from aquatic media using modified cellulose obtained from Populus nigra plant, as potential adsorbent

August 2024

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26 Reads

In this study modified cellulose based adsorbent was prepared from Populus nigra plant, and used for elimination of metaldehyde (herbicide) from model waste water. The adsorbent was characterized through analytical technique such as FTIR, SEM, EDX and XRD for structural adsorption related parameters. The results of SEM showed the suitability of the material to be used as adsorbent and FTIR showed successful crosslinking of polyvinyl alcohol into cellulose structure. In order to get maximum reclamation benefits from adsorbent it was subjected to a number of tests evaluating the effect of metaldehyde concentration, sorbent dose, contact time, initial pH of solution and temperature. The maximum removal of 70 % was achieved under conditions of 80 mg/L metaldehyde concentration, 60 min contact time, pH of 8, 0.08 g sorbent dosage, and room temperature (25°C). The Langmuir isotherm model with correlation coefficients of 0.9855 and maximum adsorption capacity recorded was 8.32 mg/g, while excellent agreement was shown by kinetic data with pseudo second order kinetic model with R 2 = 0.9876. Thermodynamic study indicated enthalpy change (ΔH°= −129 kJ/mol) to be negative, entropy change (ΔS°= 161.7 j/mol) positive, and the Gibbs free energy (ΔG) as negative showing that the process to be exothermic and feasible/spontaneous with an increase of randomness at solid liquid interface. The finding indicated that modified cellulose could be used as an efficient adsorbent for removal of metaldehyde from model waste water. However, further validation with other pollutants will be helpful in checking reproducibility of the present findings.


Investigation on recycling and reprocessing ability of self-healing natural rubber based on ionic crosslink network

August 2024

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14 Reads

Natural rubber (NR) is a complex material that is often discarded due to its three-dimensional structure. Recycling of rubber is difficult due to its complex structure, and only 1.7 million tonnes of waste, such as tyres and gloves, are considered recyclable. This study aims to develop self-healing rubber, which allows a product to recover without affecting structural reliability. Commercial NR was ionically crosslinked with zinc thiolate, forming an ionic crosslink network between rubber chains and zinc thiolate ions. The ionic crosslinks allow the rearrangement of rubber molecular chains under external heat, providing self-healing capabilities. The highest ionic crosslink density was found in NR with 35 phr zinc thiolate. The self-healing NR can recover 90 % of its initial properties at room temperature for 10 min and can be reprocessed and recycled three times without compromising its properties. It also shows excellent weldability, making it a promising material for repairing existing rubber products in heavy engineering applications.



Method development for multielement determination of halogens and sulfur in teas

August 2024

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20 Reads

Microwave-induced combustion was evaluated as a sample preparation method for several types of tea (black, green, lemon balm, boldo, and mint) for further determination of bromine, chlorine, fluorine, iodine, and sulfur by ion chromatography. Parameters such as the sample mass efficiently decomposed and the most suitable absorbing solution (ultrapure water and 25, 50, 100, and 150 mmol L ⁻¹ NH 4 OH) were evaluated, considering the characteristics of the analytes and the determination technique used. The maximum sample mass possible to be decomposed was 900 mg of milled tea in the form of pellets, and the absorbing solution chosen was 100 mmol L ⁻¹ NH 4 OH, which provided suitable stabilization of the analytes (recoveries between 95 % and 103 %). To assess the accuracy of the proposed method, a certified reference material (BCR 060, aquatic plant) was analyzed. Agreements with the certified values ranged from 101 % to 107 %. The proposed method was used to analyze tea samples and the concentrations ranged from 549 to 2,549 mg kg ⁻¹ for chlorine, 223 to 828 mg kg ⁻¹ for fluorine, and 786 to 4,023 mg kg ⁻¹ for sulfur; bromine and iodine concentrations were below the limits of quantification (42 and 80 mg kg ⁻¹ , respectively) in all evaluated samples.


Paths and synergies in accelerating the UN 17 SDGs through the lens of green chemistry: contributions from a Brazilian university and its Institute of Chemistry

August 2024

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15 Reads

This manuscript aims to bring reflections and inspiration towards how the university can act as a vector for tackling the 17 SDGs (Sustainable Development Goals) of the 2030 Agenda from the UN (United Nations) and the role of its community (undergraduate and graduate students, staff, and faculty members). In this regard, the Institute of Chemistry from Sao Paulo State University – UNESP combines efforts with the university’s central administration and non-governmental organizations to implement and stimulate activities to spread green chemistry and sustainable practices in each of the four fundamental pillars of the university: teaching, research, outreach, and administrative sectors.


Comprehensive evaluation of the impact of ionic liquid incorporation on the optical properties, Urbach energy, thin film morphology, and surface roughness of poly(vinyl chloride) based on ionic materials

July 2024

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47 Reads

A newly synthesis composite thin films of poly(vinyl chloride) has been refinement with ionic liquid, where PVC dissolved in THF with various concentrations of IL by casting method to form the composite thin films, without any reaction and IL dangles within PVC matrix. The thin films were examined by the diffusive reflectance device under the wavelength range (238–1300 nm). The XRD, EDX, and AFM techniques were utilized to discover the structure of the PVC matrix after additive IL. The XRD analysis illustrated the amorphous structure of the films, while the EDS analysis illustrated the main composition of pure PVC and composite PVC/IL. The optical properties and optical parameters were studied. The reflectance, extinction factor, transmittance, and imaginary dielectric constant declined, the absorption value was between (80–89 %), and the refractive index, real dielectric constant, and optical conductivity were increased. The indirect energy gap declined from 4.2 eV to 2.2 eV and the direct energy gap declined from 3.7 eV to 2.6 eV. The Urbach energy was increased from 2.09 eV to 15.45 eV revealing an increase in the disorders of electrons. The E d increased from 23.42 eV to 70.68 eV and E o increased from 7.00 eV to 10.88 eV. AFM analysis illustrated the roughness of the films increased after additive IL to the PVC Matrix from 1.08 nm to 4.45 nm and the root mean square of the particles ranged from 1.57 nm to 5.56 nm. The PVC composite thin films are utilized in solar cell and sodium-ion battery applications.


Comprehensive evaluation of physical properties and carbon dioxide capacities of new 2-(butylamino)ethanol-based deep eutectic solvents

July 2024

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29 Reads

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1 Citation

The aim of this research was to assess the impact of the components of alkanolamine deep eutectic solvents (DESs) on the physical properties of those DESs and their carbon dioxide capacity. To achieve this goal, novel deep eutectic solvents were synthesized by using 2-(butylamino)ethanol (BAE) as the hydrogen bond donor (HBD), along with tetrabutylammonium bromide TBAB), tetrabutylammonium chloride (TBAC), or tetraethylammonium chloride (TEAC) as the hydrogen bond acceptors (HBA) at various molar ratios (1:6, 1:8, and 1:10). To confirm the presence of hydrogen bond interactions between the components Fourier Transform Infrared Spectroscopy measurements were conducted. Furthermore, thermal properties, including melting points and thermal stability, of these deep eutectic solvents as well as key physical properties, such as density, viscosity, refractive index, and sound velocity, within the temperature range of 293.15–333.15 K and at a pressure of 0.1 MPa were examined. The effect of the molar ratio of HBA to HBD, the type of anion, and the length of the alkyl chain were studied and analysed in regard to physicochemical properties. In this work, the solubility of carbon dioxide in DESs derived from 2-(butylamino)ethanol, 3-aminopropan-1-ol (AP), and 2-(methylamino)ethanol (MAE) was measured. The highest CO 2 capacity was found for TEAC:MAE 1:10 DES characterized by the shortest alkyl chain length in both HBA and HBD molecules, the highest amine content, and the lowest viscosity. Additionally, the effect of water addition on carbon dioxide solubility was explored. The results showed that the influence of water on CO 2 solubility varies with the type of DES. In general, this work highlighted that DESs can serve as effective media for carbon dioxide capture, and their performance can be tailored by changing the type of hydrogen bond acceptor or donor, their molar ratio and by the addition of water.


Synthesis, characterization and antioxidant screening of a 1,10-phenanthroline-based tetraza-macrocyclic ligand and its nickel complex with therapeutic potential and catalytic significance

July 2024

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24 Reads

In this study, we present a synthetic route for the preparation of a novel 1,10- phenanthroline-based tetraza-macrocyclic ligand, 5,12,25,28-tetraazaheptacyclo [14.8.4.2⁴,⁷.210,13.0⁶,11.019,27.022,26]dotriaconta-1 (25),4,6,8,10,12,16(28),17,19(27),20,22(26),23,29, 31-tetradecaene, 3 and its corresponding nickel complex, (28Z)-1,3,6,31-tetraaza-2-nickelaoctacyclo [17.9.3.2⁷,28.0³,16.0⁴,13.0⁵, 10.022,30.025,29]tritriaconta-4(13),5(10),6,8,11,14,16,19(31),20,22(30), 23,25(29),26,28(32)-tetradecaene, 8. The ligand was synthesized via a condensation reaction involving 2,9-dimethyl-1,10-phenanthroline and 2,9-dicarbaldehyde-1,10 phenanthroline, followed by nickel metal complexation. Fourier-transformed infrared (FT-IR) spectroscopy, gas chromatography-mass spectrometry (GC-MS), 1H and 13C nuclear magnetic resonance (NMR) spectroscopy, and thermal analyses were employed to characterize the ligand and its Ni complex. Their ADMET parameters and potential macromolecular targets calculations showed they have therapeutic potentials. The antioxidant assay shows that Ni-complex is approximately 9 times more potent than the ligand with IC50 values of 0.045 mg/ml and 0.404 mg/ml, respectively. Their microspecies distribution which was predicted using ChemAxon Predictor revealed their catalytic potentials The reaction mechanisms involved are discussed. The 1,10-phenanthroline-based macrocyclic ligand and its nickel complex significantly expand the structural diversity within the tetraza-macrocyclic ligand system and serve as base ligands for the development of possible derivatives, with concomitant applicability in drug development and catalysis


Positional microstates and probability fields in real systems

July 2024

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11 Reads

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2 Citations

A previously published paper provided six examples of spontaneous processes for ideal systems that cannot be explained using classical thermodynamics. These six examples include free expansion of an ideal gas, mixing of ideal gases, diffusion of an ideal solute, mixing of ideal solutes, osmosis with ideal solutions, and free discharge of a concentration battery with ideal solutions. The previous paper demonstrated how energy was not a driving force in any of these examples and then proceeded to develop a positional entropy model, S D , that explains why these spontaneous processes occur. This new paper provides a method for calculating positional entropy, S D , for the same six systems, but for real particles that include nonzero volumes, particles with different volumes, and particles with different particle-particle interactions. The important outcome of this work shows that spontaneous discharge of these six example systems, either for ideal or real particles, is the result of a probability field created by the non-equilibrium distribution of the microstates that exists after the constraints on the system are changed, e.g., by removal of a separating partition or the shorting of a concentration cell. The probability field biases the movement of the particles toward the equilibrium distribution, where the bias is a consequence of an increased probability and not because of a decrease in energy. An additional conclusion of this work shows that the discharge of the probability field to the final equilibrium distribution of positional microstates removes the potential energy in the system but does not violate the law of conservation of energy.


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0.671 (2022)

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