Oliver Schilter, Philippe Schwaller and Teodoro Laino
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Balancing computational chemistry's potential with its environmental impact
Computational chemistry techniques offer tremendous potential for accelerating the discovery of sustainable chemical processes and reactions. However, the environmental impacts of the substantial computing power required for these digital methods are often overlooked. This review provides a comprehensive analysis of the carbon footprint associated with molecular simulations, machine learning, optimization algorithms, and the required data center and research activities within the field of digital chemistry. Successful applications of these methods tackling climate-related issues like CO2 conversion and storage are highlighted, contrasted with assessments of their environmental burden. Strategies to minimize the carbon emissions from computational efforts are evaluated, including sustainable data center practices, efficient coding, reaction optimization, and sustainable research culture. Additionally, we surveyed tools and methodologies for tracking and reporting environmental impacts. Overall, guidelines and best practices are distilled for balancing the green potential of computational chemistry with responsible management of its environmental costs. Assessing and mitigating the field's carbon footprint is crucial for ensuring digital chemical discoveries truly contribute to sustainability goals.
期刊介绍:
Green Chemistry is a journal that provides a unique forum for the publication of innovative research on the development of alternative green and sustainable technologies. The scope of Green Chemistry is based on the definition proposed by Anastas and Warner (Green Chemistry: Theory and Practice, P T Anastas and J C Warner, Oxford University Press, Oxford, 1998), which defines green chemistry as the utilisation of a set of principles that reduces or eliminates the use or generation of hazardous substances in the design, manufacture and application of chemical products. Green Chemistry aims to reduce the environmental impact of the chemical enterprise by developing a technology base that is inherently non-toxic to living things and the environment. The journal welcomes submissions on all aspects of research relating to this endeavor and publishes original and significant cutting-edge research that is likely to be of wide general appeal. For a work to be published, it must present a significant advance in green chemistry, including a comparison with existing methods and a demonstration of advantages over those methods.