The potential impact of quantum computing on chemical manufacturer

The chemical industry will be an early beneficiary of quantum computing's vastly expanded modeling and computing power. Chemical manufacturer must act now to capture these benefits.

In the past few years, quantum computing has been the subject of hype. The work of technology giants such as IBM and Google in the field of quantum computing has been widely reported, and the investment in the field of quantum computing by participants in many industries, including the chemical industry, also reflects this interest. We have been following these developments and our assessment is that quantum computing may become a game changer for chemical manufacturer.

In a series of digital innovation and practice waves across business and society, the chemical industry is relatively late. So far, such a position has not put it at a disadvantage and may actually help it avoid the mistakes made by the early actors. Chemical industry is the latecomer of enterprise resource planning, but enterprises are not affected by it, because the productivity benefits it brings benefit all participants, rather than let any one of them gain a competitive advantage. Facts have proved that the wave of e-commerce in the early 21st century has nothing to do with the industry to a large extent. Obviously, the implementation of AI based methods will help the industry greatly improve the productivity of its operations and business activities, but whether AI will have a more profound impact on the industry is unclear.

However, quantum computing may be at different levels. This is because of its ability to significantly improve our understanding of systems governed by quantum mechanics, such as molecular structures, chemical reactions and processes - all core businesses of the chemical industry. Enterprises that can take advantage of the potential of quantum computing can produce better products in a shorter time and at lower cost. In this article, we explain what supports this argument and how chemical manufacturers should position themselves.

What are the opportunities for the chemical industry?

Quantum computing, based on a new computing method, uses the laws of quantum mechanics to improve the speed of some calculations, which far exceeds the ability of classical computers (see sidebar, "what is the basis of quantum computing?"). For the chemical industry, new quantum computing capabilities open up the possibility of modeling quantum mechanical systems, such as molecules, polymers and solids, at completely different levels of accuracy. In this way, it is possible to identify the most effective molecular design or structure to complete a specific task and achieve the desired effect before synthesizing a single molecule in the laboratory.

Access to such computing resources can greatly improve the efficiency of R & D departments, change the way of new product development, and have an impact on the entire chemical industry. Let's look at this in more detail.

Development of new molecules and new materials

The design of new small molecules or polymers depends on the accurate prediction of molecular properties. Although chemical researchers have made great progress in using computational chemistry tools to solve problems ultimately controlled by quantum mechanics, today's tools only provide rough approximations. For example, density functional theory (DFT) and other tools provide the approximation of molecular system, which is effective for the study of small molecules, but seriously limited for solid, heavy atom molecules or macromolecules (such as protein).

The prediction ability of improved quantum computing applied to molecular design work may have important applications in the development of crop protection chemicals and many other special chemical industries. In these fields, the accurate prediction of new molecular properties will accelerate the development. Take new solid materials as an example: the design potential brought by quantum computing can help the development of new materials in some frontier fields, such as battery materials, semiconductors, magnets and superconductors.