Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications, such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can predict and reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

Computer Simulations of Deep Eutectic Solvents. Challenges, Solutions, and Perspectives

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can provide predictions, reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

Agave and Opuntia Species as Sustainable Feedstocks for Bioenergy and Byproducts

Currently, Mexico is facing an energy transition, therefore updated policy regulations pertaining to the sustainable use of biomass are needed. In particular, policy that favors the sustainable use of biomass to produce energy and bioproducts to privilege climate change mitigation is needed. This review describes the use of maguey (Agave spp.) and nopal (Opuntia spp.; also known as “cactus”) for biofuel production, especially in marginal areas. Emphasis is given on documented case studies discussing features of production and cultivation for both maguey and nopal, in addition to their potential for fuel production. Environmental and social sustainability issues in terms of waste value and new opportunities as bioenergy feedstocks and byproducts are also discussed. Although the paper does not deeply describe aspects of biomass transformation, such as bioprocess configurations, it gives characteristics of production in addition to cultivation. Agave and Opuntia species may represent a suitable feedstock for biofuels, bioproducts, bioenergy and biorefineries, especially in dry lands (semi-arid and dry sub-humid), deforested areas, agroforestry systems and agricultural semi-terraces known as metepantle in Mexico.

Metal–Organic Framework-Based Solid Acid Materials for Biomass Upgrade

Biomass is a green and producible source of energy and chemicals. Hence, developing high-efficiency catalysts for biomass utilization and transformation is urgently demanded. Metal–organic framework (MOF)-based solid acid materials have been considered as promising catalysts in biomass transformation. In this review, we first introduce the genre of Lewis acid and Brønsted acid sites commonly generated in MOFs or MOF-based composites. Then, the methods for the generation and adjustment of corresponding acid sites are overviewed. Next, the catalytic applications of MOF-based solid acid materials in various biomass transformation reactions are summarized and discussed. Furthermore, based on our personal insights, the challenges and outlook on the future development of MOF-based solid acid catalysts are provided. We hope that this review will provide an instructive roadmap for future research on MOFs and MOF-based composites for biomass transformation.

Role of Microbial Biomechanics in Composting with Special Reference to Lignocellulose Biomass Digestion

Biomass transformation of lignocellulose into compost offers ‘green’ technology for sustainable agricultural development. So far, biomass conversion into compost outweighs fossil resources and other conversational techniques due to the low production cost and environmental pollution reduction. Although composting has aesthetically been resorted to in the digestibility of lignocellulose biomass, its realization has keenly been directed towards adding chemical reagents. However, inclining massively to this treatment instigated research bias as microorganisms’ biomass digestibility remains mostly inadequate. Besides, proliferated growth and activities of microorganisms native to lignocellulose biomass are usually disrupted by chemical treatment. The microbial flora (fungi, bacteria, actinomycetes, archaea, and yeast) involved in composting synthesizes complex biocatalysts (enzymes) that are crucial for solubilizing the biopolymers of lignocellulose materials at a density of 1012 cells g-1. Filamentous fungi are by far excellent degraders of lignocellulose in nature. To adequately ensure sustainable lignocellulose digestibility, microbial engineers must subject research studies to surpassing conditions (feedstock formulation and management processes) suitable for inducing ligninolytic, cellulolytic, and hemicellulolytic enzymes. Hence, the state-of-the-art-method of this review provides insights that relate to mechanisms of microbial reactions on the digestibility of lignocellulose biomass during composting.

Catalytic Transformation of Renewables (Olefin, Bio-Sourced, et al.)

The objective of this Special Issue is to provide new diverse contributions that can demonstrate recent applications in biomass transformation using heterogeneous catalysts. In recent decades, a wide variety of biomass-derived chemicals have emerged as key platform chemicals for the production of fine chemicals and liquid fuels using heterogeneous catalysts as the preferred option for most of the developed and proposed catalytic processes. A range of heterogeneous catalysts have been evaluated for effective biomass conversion, such as supported metal nanoparticles, mixed metal oxides and zeolites, where the control of particle size, porosity [...]

Study of The Biomass, Sand, and Biochar Fluidization in A Typical Bed of Fast Pyrolysis

Biomass pyrolysis usually occurs in a fluidized bed reactor formed by sand, biomass, and biochar. Dynamics this fluidization differs from that of literature because the biomass is converted continually in biochar. In this study, a series of experiments have been carried out for ternary mixtures of sand, sisal residue, and biochar, varying the compositions and particle size. The tests were based on two simplification hypotheses (steady state and room temperature) due to fast biomass transformation in bed and low Van der Waals force to large particles. The dynamic characteristics determined included the bed pressure drop and bed fluctuation. The single and combined effects of particle size and composition on the final fluidization velocity (Uff) and particle segregation (S) have been analyzed using response surface (RSM). The Uff and S minimum values were found when the variables were in the smallest particle size and composition levels. New correlations were developed for predicting the values of Uff. The error from measured values when using the new correlation was 7.6%, while the literature equation was 9.7%. The present correlations predicted reasonably well predicted the Uff of ternary mixtures in the fast pyrolysis bed.