Thermal degradation behavior and kinetic modeling of green solvents-delignified biomass: a sustainable biomass-to-energy approach

The vast amount of empty fruit bunches (EFBs), which are generated in line with the huge production of crude palm oil in Malaysia, poses significant threats to the environment. In this sense, low-transition-temperature-mixtures (LTTMs) have been recognized as promising green solvents for the pretreatment of biomass as they are of low cost, easy to prepare, and environmental friendly with high delignification selectivity, which also improve the thermal degradation and hydrolysis performance of biomass. The delignification efficiency of LTTMs synthesized from malic acid-sucrose-water was investigated under various pretreatment temperatures, and the optimum temperature was identified to be 90°C. The delignified EFBs were applied in thermogravimetric analysis in order to study the effect of heating rates on their pyrolytic behaviors. Based on the differential thermogravimetric curves, the peaks of the maximum degradation temperature were moved to higher values with increasing heating rates. Iso-conversional Kissinger-Akahira-Sunose (KAS) model was applied in the kinetic modeling of the pyrolysis of delignified EFBs. The estimated activation energy for the untreated EFBs varied within the range of 42.27–254.16 kJ mol−1 while for the delignified EFBs were within the range of 57.73–262.12 kJ mol−1. This showed that the EFBs attained higher molecular stability after pretreatment using the LTTMs

Review of Adsorption Studies for Contaminant Removal from Wastewater Using Molecular Simulation

In recent years, simulation studies have emerged as valuable tools for understanding processes. In particular, molecular dynamic simulations hold great significance when it comes to the adsorption process. However, comprehensive studies on molecular simulations of adsorption processes using different adsorbents are scarcely available for wastewater treatment covering different contaminants and pollutants. Hence, in this review, we organized the available information on various aspects of the adsorption phenomenon that were realized using molecular simulations for a broad range of potentially effective adsorbents applied in the removal of contaminants from wastewater. This review was compiled for adsorbents under five major categories: (1) carbon-based, (2) oxides and hydroxides, (3) zeolites, (4) metal–organic frameworks and (5) clay. From the review, it was found that simulation studies help us understand various parameters such as binding energy, Gibbs free energy, electrostatic field, ultrasound waves and binding ability for adsorption. Moreover, from the review of recent simulation studies, the effect of ultrasound waves and the electrostatic field was elucidated, which promoted the adsorption capacity. This review can assist in the screening of classified adsorbents for wastewater treatment using a fast and cheap approach while helping us understand the adsorption process from an atomistic perspective

An atomistic simulation towards molecular design of silica polymorphs nanoparticles in polysulfone based mixed matrix membranes for CO2/CH4 gas separation

Incorporation of inorganic fillers into Polysulfone (PSF) to constitute mixed matrix membranes (MMMs) has become a viable solution to prevail over limitations of the pristine materials in natural gas sweetening process. Nevertheless, preparation of MMMs without defects and empirical investigation of membrane that exhibits characteristic of improved CO2/CH4 separation performance at experimental scale are difficult that require prior knowledge on compatibility between the filler and polymer. A computational framework has been conducted to construct validated PSF based MMMs using silica (SiO2) as inorganic fillers. It is known that nanosized SiO2 can coexist in varying polymorph configurations (ie, α‐Quartz, α‐Cristobalite, α‐Tridymite) but molecular simulation study of SiO2 polymorphs to form MMMs is limited. Therefore, this work is a pioneering study to elucidate feasibility in facile utilization of polymorphs to improve gas separation performance of MMMs. Physical properties and gas transport behavior of the simulated PSF based MMMs with different SiO2 polymorphs and loadings have been elucidated. The optimal MMM has been found to be PSF/25 wt% α‐Cristobalite at 55°C. The success in molecular simulation has shed light on how computational tools can provide understandings at molecular level to elucidate compatibility between varying pristine materials to MMMs for natural gas processing

A review on natural based deep eutectic solvents (NADESs): fundamentals and potential applications in removing heavy metals from soil

Natural based deep eutectic solvent (NADES) is a promising green solvent to replace the conventional soil washing solvent due to the environmental benign properties such as low toxicity, high biodegradability, high polarity or hydrophilicity, and low cost of fabrication process. The application of NADES is intensively studied in the extraction of organic compounds or natural products from vegetations or organic matters. Conversely, the use of the solvent in removing heavy metals from soil is severely lacking. This review focuses on the potential application of NADES as a soil washing agent to remove heavy metal contaminants. Hydrophilicity is an important feature of a NADES to be used as a soil washing solvent. In this context, choline chloride is often used as hydrogen bond acceptor (HBA) whereby choline chloride based NADESs showed excellent performance in the extraction of various solutes in the past studies. The nature of NADES along with its chemistry, preparation and designing methods as well as potential applications were comprehensively reviewed. Subsequently, related studies on choline chloride-based NADES in heavy metal polluted soil remediation were also reviewed. Potential applications in removing other soil contaminants as well as the limitations of NADES were discussed based on the current advancements of soil washing and future research directions were also proposed

Rethinking of the future sustainable paradigm roadmap for plastic waste management: A multi-nation scale outlook compendium

The myriad consumption of plastic regularly, environmental impact and health disquietude of humans are at high risk. Along the line, international cooperation on a global scale is epitomized to mitigate the environmental threats from plastic usage, not limited to implementing international cooperation strategies and policies. Here, this study aims to provide explicit insight into possible cooperation strategies between countries on the post-treatment and management of plastic. First, a thorough cradle-to-grave assessment in terms of economic, environmental, and energy requirements is conducted on the entire life cycle across different types of plastic polymers in 6 main countries, namely the United States of America, China, Germany, Japan, South Korea, and Malaysia. Subsequently, P-graph is introduced to identify the integrative plastic waste treatment scheme that minimizes the economic, environmental, and energy criteria (1000 sets of solutions are found). Furthermore, TOPSIS analysis is also being adapted to search for a propitious solution with optimal balance between the dominant configuration of economic, environmental, and energy nexus. The most sustainable configuration (i.e., integrated downcycle and reuse routes in a closed loop system except in South Korea, which proposed another alternative to treat the plastic waste using landfill given the cheaper cost) is reported with 4.08 × 108 USD/yr, 1.76× 108 kg CO2/yr, and 2.73 × 109 MJ/yr respectively. To attain a high precision result, Monte-Carlo simulation is introduced (10,000 attempts) to search for possible uncertainties, and lastly, a potential global plastic waste management scheme is proposed via the PESTLE approach

Life-cycle assessment of hydrogen production via catalytic gasification of wheat straw in the presence of straw derived biochar catalyst

The environmental footprints of H2 production via catalytic gasification of wheat straw using straw-derived biochar catalysts were examined. The functional unit of 1 kg of H2 was adopted in the system boundaries, which includes 5 processes namely biomass collection and pre-treatment units (P1), biochar catalyst preparation using fast pyrolysis unit (P2), two-stage pyrolysis-gasification unit (P3), products separation unit (P4), and H2 distribution to downstream plants (P5). Based on the life-cycle assessment, the hot spots in this process were identified, the sequence was as follows: P4 > P2 > P1 > P3 > P5. The end-point impacts score for the process was found to be 93.4017 mPt. From benchmarking analysis, the proposed straw-derived biochar catalyst was capable of offering almost similar catalytic performance with other metal-based catalysts with a lower environmental impact

Progress in thermochemical co-processing of biomass and sludge for sustainable energy, value-added products and circular economy

To achieve the main goal of net zero carbon emission, the shift from conventional fossil-based energy/products to renewable and low carbon-based energy/products is necessary. Biomass has been perceived as a carbon–neutral source from which energy and value-added products can be derived, while sludge is a slurry waste that inherently contains high amount of minerals and organic matters. Hence, thermochemical co-processing of biomass wastes and sludge could create positive synergistic effects, resulting in enhanced performance of the process (higher conversion or yield) and improved qualities or characteristics of the products as compared to that of mono-processing. This review presents the current progress and development for various thermochemical techniques of biomass-sludge co-conversion to energy and high-value products, and the potential applications of these products from circular economy’s point of view. Also, these technologies are discussed from economic and environmental standpoints, and the outlook towards technology maturation and successful commercialization is laid out

A systematic review of the molecular simulation of hybrid membranes for performance enhancements and contaminant removals

Number of research on molecular simulation and design has emerged recently but there is currently a lack of review to present these studies in an organized manner to highlight the advances and feasibility. This paper aims to review the development, structural, physical properties and separation performance of hybrid membranes using molecular simulation approach. The hybrid membranes under review include ionic liquid membrane, mixed matrix membrane, and functionalized hybrid membrane for understanding of the transport mechanism of molecules through the different structures. The understanding of molecular interactions, and alteration of pore sizes and transport channels at atomistic level post incorporation of different components in hybrid membranes posing impact to the selective transport of desired molecules are also covered. Incorporation of molecular simulation of hybrid membrane in related fields such as carbon dioxide (CO2) removal, wastewater treatment, and desalination are also reviewed. Despite the limitations of current molecular simulation methodologies, i.e., not being able to simulate the membrane operation at the actual macroscale in processing plants, it is still able to demonstrate promising results in capturing molecule behaviours of penetrants and membranes at full atomic details with acceptable separation performance accuracy. From the review, it was found that the best performing ionic liquid membrane, mixed matrix membrane and functionalized hybrid membrane can enhance the performance of pristine membrane by 4 folds, 2.9 folds and 3.3 folds, respectively. The future prospects of molecular simulation in hybrid membranes are also presented. This review could provide understanding to the current advancement of molecular simulation approach in hybrid membranes separation. This could also provide a guideline to apply molecular simulation in the related sectors