Navigating the molecular landscape of environmental science and heavy metal removal: A simulation-based approach

Journal of Molecular Liquids, Journal Year: 2024, Volume and Issue: 410, P. 125592 - 125592

Published: July 20, 2024

Heavy metals pose a significant threat to ecosystems and human health because of their toxic properties ability bioaccumulate in living organisms. Traditional removal methods often fall short terms cost, energy efficiency, minimizing secondary pollutant generation, especially complex environmental settings. In contrast, molecular simulation offer promising solution by providing in-depth insights into atomic interactions between heavy potential adsorbents. This review highlights the for removing types pollutants science, specifically metals. These powerful tool predicting designing materials processes remediation. We focus on specific like lead, Cadmium, mercury, utilizing cutting-edge techniques such as Molecular Dynamics (MD), Monte Carlo (MC) simulations, Quantum Chemical Calculations (QCC), Artificial Intelligence (AI). By leveraging these methods, we aim develop highly efficient selective unravelling underlying mechanisms, pave way developing more technologies. comprehensive addresses critical gap scientific literature, valuable researchers protection health. modelling hold promise revolutionizing prediction metals, ultimately contributing sustainable solutions cleaner healthier future.

Language: Английский

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Advancing PFAS Remediation through Physics-Based Modeling of 2D Materials: Recent Progress, Challenges, and Opportunities

Industrial & Engineering Chemistry Research, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 15, 2025

In recent years, the discovery and optimization of two-dimensional (2D) materials for environmental applications have garnered significant attention, particularly in treatment per- polyfluoroalkyl substances (PFAS). PFAS, known their strong carbon–fluorine bonds persistence environment, present a critical challenge due to resistance degradation harmful health effects. Traditional methods PFAS remediation are often resource-intensive inefficient. this study, we propose leveraging physics-based machine learning (PBM) models accelerate 2D treatment, through adsorption electrochemical degradation. The integration fundamental physical laws with an inverse PBM (IPBM) framework enables faster, more cost-effective predictions material properties tailored remediation. We highlight advancements materials, such as graphene, MXenes, boron nitride, potential This approach promises provide scalable, high-performance solutions address global contamination crisis, offering path forward developing advanced sustainable water technologies.

Language: Английский

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A review of progress in molecular dynamics modeling for isobutane alkylation: Product optimization and future perspectives

Journal of Industrial and Engineering Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Feb. 1, 2025

Language: Английский

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Assessing the barriers of integrating technological innovations in textiles sector: Implications towards sustainable production

Green Technologies and Sustainability, Journal Year: 2023, Volume and Issue: 1(3), P. 100039 - 100039

Published: Sept. 1, 2023

With the aftermath of pervasive COVID-19, recent war between Ukraine and Russia, severity resource crisis, global textiles industry has become a significant concern, especially for emerging economies. Technological advancements combining traditional manufacturing processes with cutting-edge technologies may safeguard textile industry's supply chain. To establish stability in value chain sector nations, it is crucial to precisely identify relevant barriers advanced practices. Consequently, this study aims determine merging technological conventional practices assess their relationships using an integrated framework. highlight, measure, analyze hierarchical interconnections integrating technical innovations context economy, combines fuzzy theory, Pareto analysis, total interpretive structural modeling (TISM). Following that, Matriced' Impacts Cruoses Multiplication Applique Un Classement (MICMAC) clusters barriers, depending on levels driving dependence power, were developed. Based literature review feedback from experts, 19 discovered, analysis was applied major trivial barriers. that myriad evaluations done top (13- be precise), interrelationships have been investigated TISM-fuzzy MICMAC. Lack government support policies insufficient incentives, heavy taxation & inadequate capital investment identified as most The model study's findings will assist leaders applying key concepts strategic planning decision-making successfully combine tools ensure sustainable

Language: Английский

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Transitioning towards Net-Zero Emissions in Chemical and Process Industries: A Holistic Perspective

Processes, Journal Year: 2023, Volume and Issue: 11(9), P. 2647 - 2647

Published: Sept. 4, 2023

Given the urgency to combat climate change and ensure environmental sustainability, this review examines transition net-zero emissions in chemical process industries. It addresses core areas of carbon reduction, efficient energy use, sustainable practices. What is new, however, that it focuses on cutting-edge technologies such as biomass utilization, biotechnology applications, waste management strategies are key drivers transition. In particular, study unique challenges faced by industries cement manufacturing highlights need for innovative solutions effectively reduce their footprint. role hydrogen a clean fuel at heart revolutionizing sectors, pointing way cleaner greener operations. addition, manuscript explores immense importance European Green Deal Sustainable Development Goals (SDGs) industry. These initiatives provide clear roadmap framework advancing driving innovation, reducing industry’s impact, notable contribution existing body knowledge. Ultimately, alignment with SDGs can bring numerous benefits industry, increasing its competitiveness, promoting societal well-being, supporting cross-sector collaboration achieve shared sustainability goals. By highlighting novelty integrating technologies, addressing industrial challenges, positioning global initiatives, report offers valuable insights guide transformative path future.

Language: Английский

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Tech-Business Analytics in Secondary Industry Sector

International Journal of Applied Engineering and Management Letters, Journal Year: 2023, Volume and Issue: unknown, P. 1 - 94

Published: Oct. 25, 2023

Purpose: Businesses in all sectors, including the secondary industry, will turn to tech-business analytics as a crucial tool. Tech-Business Analytics' role industrial sector is support companies making data-driven decisions that optimize their operations, boost productivity, and profitability. may supply chains by accessing data on suppliers, inventories, logistics, other aspects spot inefficiencies areas for improvement. Organizations can use this information reduce downtime production schedule maintenance advance predict when machinery equipment likely break. Examining product flaws, customer complaints, help firms improve quality control systems identifying root causes implementing corrective measures. Studying consumer behaviour, industry trends, factors organizations sales marketing activities find chances expansion higher Design/Methodology/Approach: several processes methodology them make based sector. This entail enhancing effectiveness of chain or decreasing downtime. After issue, necessary must be gathered prepared. Once collected, it analyzed using statistical models analytical methods. collected might looking relationships between multiple variables, spotting trends predicting outcomes predictive models. Findings/Result: It described article how have managed growth itself from its inception present. The Analytics technique offers structured approach problem-solving analysis assist better decision-making business outcomes. Originality/Value: Exploring evolutionary path transforms into advanced realm technology-driven within A generic architecture also examines 130 recently published Tech Business Secondary Industry research projects technical purposes. new field applies ICCT-underpinning technologies (TBA). TBA intended provide businesses with unprecedented opportunities innovation sectors. Paper Type: Exploratory research.

Language: Английский

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Simultaneous fermentation and enzymatic biocatalysis—a useful process option?

Biotechnology for Biofuels and Bioproducts, Journal Year: 2024, Volume and Issue: 17(1)

Published: May 25, 2024

Biotransformation with enzymes and de novo syntheses whole-cell biocatalysts each have specific advantages. These can be combined to achieve processes optimal performance. A recent approach is perform bioconversion enzymatic catalysis simultaneously in one-pot. This a well-established process the biorefinery, where starchy or cellulosic material degraded enzymatically used as substrate for microbial cultivations. procedure leads number of advantages like saving time but also needed equipment (e.g., reaction vessels). In addition, inhibition side-reaction high sugar concentrations overcome by combining processes. benefits coupling conversion biotransformation transferred other example sector biofuel production food industry. However, finding compromise between different requirements two challenging some cases. article summarises latest developments variations.

Language: Английский

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The enabling technologies for digitalization in the chemical process industry

Digital Chemical Engineering, Journal Year: 2024, Volume and Issue: 12, P. 100161 - 100161

Published: June 5, 2024

In this paper, we provide an overview of the technologies that enable digitalization in chemical process industry and describe their applications to solve problems industrial settings. This is done through identification categorization these technologies, thereby providing structure otherwise loosely connected basket casting a spotlight on state-of-the-art offer great potential but are still underutilized applications. Furthermore, identify problem domains characterize connect them development aspects lend themselves digital solutions. For each connections, select most essential bridging gap between solution. allows practitioners better understand relevancy provides starting point for further investigation The connections substantiated by reference successful applications, highlighting previous works have been published field. They verified experts brainstorm sessions, interviews, workshop.

Language: Английский

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Boosting engineering strategies for plastic hydrocracking applications: a machine learning-based multi-objective optimization framework

Green Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 1, 2025

A novel waste plastic pyrolysis oil hydrocracking process uniquely integrating simulation with advanced deep learning models for multi-objective optimization.

Language: Английский

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Optimizing Phosphine Ligands for Ruthenium Catalysts in Asymmetric Hydrogenation of β-Keto Esters: The Role of Water in Activity and Selectivity

Molecular Catalysis, Journal Year: 2025, Volume and Issue: 574, P. 114877 - 114877

Published: Feb. 4, 2025

Language: Английский

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