Desafios e perspectivas para a aplicação da química computacional em processos industriais, uma revisão

Abstract

The chemical industry is responsible for the vast majority of products that are present in people's daily lives, being present directly or indirectly in food, clothing, electronic devices and countless other applications. The influence of the chemical industry in the world is so great that the production of some chemical products is considered an indicator of socioeconomic development, considering that the production of these inputs is directly related to the degree of industrialization of a given region. Despite its importance, the chemical industry still suffers from problems related to obtaining resources and raw materials, high operating costs, waste generation, environmental impacts and volatility in market prices, in addition to the lack of digital inclusion in some sectors. On the other hand, computational chemistry can be a promising alternative to mitigate most of the problems in industry and chemical processes, through cost reduction, more assertive use of raw materials, design of more efficient equipment and processes, development of production routes. green synthesis, among others. In this sense, the objective of this work was to carry out a bibliographical review aiming to analyze the current setting regarding the application of computational chemistry in industrial processes, in addition to proposing viable alternatives to catalyze this application, considering the local settings. During the work, it was found that although the application of computational chemistry in the market is still small, there is a prospect of increasing this application, especially through partnerships between universities and companies, as well as encouraging applied research, involving an application more practical computational chemistry.