Design Principles Guided by DFT Calculations and High-Throughput Frameworks for the Discovery of New Diamond-like Chalcogenide Thermoelectric Materials.

Rational design principles are one pathway to discovering new materials. However, technological breakthroughs rarely occur in this way because these design principles are usually based on incremental advances that seldom lead to disruptive applications. The emergence of machine-learning (ML) and high-throughput (HT) techniques has changed the paradigm, opening up new possibilities for efficiently screening large chemical spaces and creating on-the-fly design principles for the discovery of novel materials with desired properties. In this work, the approach is used to discover novel thermoelectric (TE) materials based on quaternary diamond-like chalcogenides. A HT framework that integrates density functional theory calculations, ML, and the solution of the Boltzmann transport equation is used to efficiently rationalize the transport properties of these compounds and identify those with potential as TE materials, achieving ZT values above 2.

Recent advances in artificial intelligence towards the sustainable future of agri-food industry.

Artificial intelligence has the potential to alter the agricultural and food processing industries, with significant ramifications for sustainability and global food security. The integration of artificial intelligence in agriculture has witnessed a significant uptick in recent years. Therefore, comprehensive understanding of these techniques is needed to broaden its application in agri-food supply chain. In this review, we explored cutting-edge artificial intelligence methodologies with a focus on machine learning, neural networks, and deep learning. The application of artificial intelligence in agri-food industry and their quality assurance throughout the production process is thoroughly discussed with an emphasis on the current scientific knowledge and future perspective. Artificial intelligence has played a significant role in transforming agri-food systems by enhancing efficiency, sustainability, and productivity. Many food industries are implementing the artificial intelligence in modelling, prediction, control tool, sensory evaluation, quality control, and tackling complicated challenges in food processing. Similarly, artificial intelligence applied in agriculture to improve the entire farming process, such as crop yield optimization, use of herbicides, weeds identification, and harvesting of fruits. In summary, the integration of artificial intelligence in agri-food systems offers the potential to address key challenges in agriculture, enhance sustainability, and contribute to global food security.

High-Throughput Prediction of the Thermal and Electronic Transport Properties of Large Physical and Chemical Spaces Accelerated by Machine Learning: Charting the ZT of Binary Skutterudites.

Thermal and electronic transport properties are the keys to many technological applications of materials. Thermoelectric, TE, materials can be considered a singular case in which not only one but three different transport properties are combined to describe their performance through their TE figure of merit, ZT. Despite the availability of high-throughput experimental techniques, synthesizing, characterizing, and measuring the properties of samples with numerous variables affecting ZT are not a cost- or time-efficient approach to lead this strategy. The significance of computational materials science in discovering new TE materials has been running in parallel to the development of new frameworks and methodologies to compute the electron and thermal transport properties linked to ZT. Nevertheless, the trade-off between computational cost and accuracy has hindered the reliable prediction of TE performance for large chemical spaces. In this work, we present for the first time the combination of new ab initio methodologies to predict transport properties with machine learning and a high-throughput framework to establish a solid foundation for the accurate prediction of thermal and electron transport properties. This strategy is applied to a whole family of materials, binary skutterudites, which are well-known as good TE candidates. Following this methodology, it is possible not only to connect ZT with the experimental synthetic (carrier concentration and grain size) and operando (temperature) variables but also to understand the physical and chemical phenomena that act as driving forces in the maximization of ZT for p-type and n-type binary skutterudites.

Recent advances in production of sustainable and biodegradable polymers from agro-food waste: Applications in tissue engineering and regenerative medicines.

Agro-food waste is a rich source of biopolymers such as cellulose, chitin, and starch, which have been shown to possess excellent biocompatibility, biodegradability, and low toxicity. These properties make biopolymers from agro-food waste for its application in tissue engineering and regenerative medicine. Thus, this review highlighted the properties, processing methods, and applications of biopolymers derived from various agro-food waste sources. We also highlight recent advances in the development of biopolymers from agro-food waste and their potential for future tissue engineering and regenerative medicine applications, including drug delivery, wound healing, tissue engineering, biodegradable packaging, excipients, dental applications, diagnostic tools, and medical implants. Additionally, it explores the challenges, prospects, and future directions in this rapidly evolving field. The review showed the evolution of production techniques for transforming agro-food waste into valuable biopolymers. However, these biopolymers serving as the cornerstone in scaffold development and drug delivery systems. With their role in wound dressings, cell encapsulation, and regenerative therapies, biopolymers promote efficient wound healing, cell transplantation, and diverse regenerative treatments. Biopolymers support various regenerative treatments, including cartilage and bone regeneration, nerve repair, and organ transplantation. Overall, this review concluded the potential of biopolymers from agro-food waste as a sustainable and cost-effective solution in tissue engineering and regenerative medicine, offering innovative solutions for medical treatments and promoting the advancement of these fields.

Recent advances in cellulose-based sustainable materials for wastewater treatment: An overview.

Water pollution presents a significant challenge, impacting ecosystems and human health. The necessity for solutions to address water pollution arises from the critical need to preserve and protect the quality of water resources. Effective solutions are crucial to safeguarding ecosystems, human health, and ensuring sustainable access to clean water for current and future generations. Generally, cellulose and its derivatives are considered potential substrates for wastewater treatment. The various cellulose processing methods including acid, alkali, organic & inorganic components treatment, chemical treatment and spinning methods are highlighted. Additionally, we reviewed effective use of the cellulose derivatives (CD), including cellulose nanocrystals (CNCs), cellulose nano-fibrils (CNFs), CNPs, and bacterial nano-cellulose (BNC) on waste water (WW) treatment. The various cellulose processing methods, including spinning, mechanical, chemical, and biological approaches are also highlighted. Additionally, cellulose-based materials, including adsorbents, membranes and hydrogels are critically discussed. The review also highlighted the mechanism of adsorption, kinetics, thermodynamics, and sorption isotherm studies of adsorbents. The review concluded that the cellulose-derived materials are effective substrates for removing heavy metals, dyes, pathogenic microorganisms, and other pollutants from WW. Similarly, cellulose based materials are used for flocculants and water filtration membranes. Cellulose composites are widely used in the separation of oil and water emulsions as well as in removing dyes from wastewater. Cellulose's natural hydrophilicity makes it easier for it to interact with water molecules, making it appropriate for use in water treatment processes. Furthermore, the materials derived from cellulose have wider application in WW treatment due to their inexhaustible sources, low energy consumption, cost-effectiveness, sustainability, and renewable nature.

Recent trends in polysaccharide-based biodegradable polymers for smart food packaging industry.

Artificial packaging materials, such as plastic, can cause significant environmental problems. Thus, the use of polysaccharide-based biodegradable polymers (cellulose, starch, and alginate) has the potential in the field of environmental sustainability, reprocessing, or protection of the environment. Morphological and structural alterations caused by material degradation have a substantial impact on polymer material characteristics. To avoid degradation during storage, it is critical to evaluate and comprehend the structure, characteristics, and behavior of modern bio-based materials for potential food packaging applications. Hence, this review focused on the various types of polysaccharide-based biodegradable polymers (cellulose, starch, and alginate), their properties, and their commercial potential for food packaging applications. In addition, we overviewed the recent development of polysaccharide-based biodegradable polymer (cellulose, starch, and alginate) packaging for food products. The review concluded that the membrane and chromatographics are widely used in production of cellulose, starch, and alginate-based biodegradable polymers. Also, nanotechnology-based food packaging is widely used to improve the properties of cellulose, starch, and alginate biodegradable polymers and the incorporation of active agents to enhance the shelf life of food products. Overall, the review highlighted the potential of cellulose, starch, and alginate biodegradable polymers in the food packaging industry and the need for potential research and development to improve their properties and commercial viability.

Valorization of Food Waste as Animal Feed: A Step towards Sustainable Food Waste Management and Circular Bioeconomy.

The growing population and healthy food demands have led to a rise in food waste generation, causing severe environmental and economic impacts. However, food waste (FW) can be converted into sustainable animal feed, reducing waste disposal and providing an alternative protein source for animals. The utilization of FW as animal feed presents a solution that not only tackles challenges pertaining to FW management and food security but also lessens the demand for the development of traditional feed, which is an endeavour that is both resource and environmentally intensive in nature. Moreover, this approach can also contribute to the circular economy by creating a closed-loop system that reduces the use of natural resources and minimizes environmental pollution. Therefore, this review discusses the characteristics and types of FW, as well as advanced treatment methods that can be used to recycle FW into high-quality animal feed and its limitations, as well as the benefits and drawbacks of using FW as animal feed. Finally, the review concludes that utilization of FW as animal feed can provide a sustainable solution for FW management, food security, preserving resources, reducing environmental impacts, and contributing to the circular bioeconomy.

Recent Advances in Cellulose-Based Hydrogels: Food Applications.

In the past couple of years, cellulose has attracted a significant amount of attention and research interest due to the fact that it is the most abundant and renewable source of hydrogels. With increasing environmental issues and an emerging demand, researchers around the world are focusing on naturally produced hydrogels in particular due to their biocompatibility, biodegradability, and abundance. Hydrogels are three-dimensional (3D) networks created by chemically or physically crosslinking linear (or branching) hydrophilic polymer molecules. Hydrogels have a high capacity to absorb water and biological fluids. Although hydrogels have been widely used in food applications, the majority of them are not biodegradable. Because of their functional characteristics, cellulose-based hydrogels (CBHs) are currently utilized as an important factor for different aspects in the food industry. Cellulose-based hydrogels have been extensively studied in the fields of food packaging, functional food, food safety, and drug delivery due to their structural interchangeability and stimuli-responsive properties. This article addresses the sources of CBHs, types of cellulose, and preparation methods of the hydrogel as well as the most recent developments and uses of cellulose-based hydrogels in the food processing sector. In addition, information regarding the improvement of edible and functional CBHs was discussed, along with potential research opportunities and possibilities. Finally, CBHs could be effectively used in the industry of food processing for the aforementioned reasons.

A Comprehensive Review of Food Hydrogels: Principles, Formation Mechanisms, Microstructure, and Its Applications.

Food hydrogels are effective materials of great interest to scientists because they are safe and beneficial to the environment. Hydrogels are widely used in the food industry due to their three-dimensional crosslinked networks. They have also attracted a considerable amount of attention because they can be used in many different ways in the food industry, for example, as fat replacers, target delivery vehicles, encapsulating agents, etc. Gels-particularly proteins and polysaccharides-have attracted the attention of food scientists due to their excellent biocompatibility, biodegradability, nutritional properties, and edibility. Thus, this review is focused on the nutritional importance, microstructure, mechanical characteristics, and food hydrogel applications of gels. This review also focuses on the structural configuration of hydrogels, which implies future potential applications in the food industry. The findings of this review confirm the application of different plant- and animal-based polysaccharide and protein sources as gelling agents. Gel network structure is improved by incorporating polysaccharides for encapsulation of bioactive compounds. Different hydrogel-based formulations are widely used for the encapsulation of bioactive compounds, food texture perception, risk monitoring, and food packaging applications.

High-Throughput Screening of the Thermoelastic Properties of Ultrahigh-Temperature Ceramics.

Ultrahigh-temperature ceramics (UHTCs) are a group of materials with high technological interest because of their applications in extreme environments. However, their characterization at high temperatures represents the main obstacle for their fast development. Obstacles are found from an experimental point of view, where only few laboratories around the world have the resources to test these materials under extreme conditions, and also from a theoretical point of view, where actual methods are expensive and difficult to apply to large sets of materials. Here, a new theoretical high-throughput framework for the prediction of the thermoelastic properties of materials is introduced. This approach can be systematically applied to any kind of crystalline material, drastically reducing the computational cost of previous methodologies up to 80% approximately. This new approach combines Taylor expansion and density functional theory calculations to predict the vibrational free energy of any arbitrary strained configuration, which represents the bottleneck in other methods. Using this framework, elastic constants for UHTCs have been calculated in a wide range of temperatures with excellent agreement with experimental values, when available. Using the elastic constants as the starting point, other mechanical properties such a bulk modulus, shear modulus, or Poisson ratio have been also explored, including upper and lower limits for polycrystalline materials. Finally, this work goes beyond the isotropic mechanical properties and represents one of the most comprehensive and exhaustive studies of some of the most important UHTCs, charting their anisotropy and thermal and thermodynamical properties.

First principles thermodynamical modeling of the binodal and spinodal curves in lead chalcogenides.

High-throughput ab initio calculations, cluster expansion techniques, and thermodynamic modeling have been synergistically combined to characterize the binodal and the spinodal decompositions features in the pseudo-binary lead chalcogenides PbSe-PbTe, PbS-PbTe, and PbS-PbSe. While our results agree with the available experimental data, our consolute temperatures substantially improve with respect to previous computational modeling. The computed phase diagrams corroborate that in ad hoc synthesis conditions the formation of nanostructure may occur justifying the low thermal conductivities in these alloys. The presented approach, making a rational use of online quantum repositories, can be extended to study thermodynamical and kinetic properties of materials of technological interest.