The benefits of computational chemistry for the circular economy


As the world transitions to a more sustainable and circular economy, waste and pollution are designed-out from the beginning, and the need for advanced new material science is increasingly important. Computational chemistry is proving to be a powerful tool in this endeavor, offering benefits that can help create a more sustainable future.

In this blog post, we’ll explore the potential benefits of computational chemistry for the circular economy, discuss how it can help reduce waste, and describe the potential for new innovative materials. By harnessing the power of computational chemistry, we can make great strides towards a greener future.

What is computational chemistry?

Computational chemistry is the application of computer simulations to investigate the behavior and properties of molecules and atoms. It’s a field of science that has two distinct aspects. The first is the use of theoretical methods to understand, explain, and predict the properties of molecules and atoms. The second is the development and use of high-performance computing resources to simulate chemical processes to help design experiments and interpret their results.

Quantum mechanics, molecular mechanics, molecular dynamics, and force field methods are the major areas in the field. We can also use statistical thermodynamics and electronic structure theory to calculate the energetics of molecules.

Recently, Good Chemistry, a Canadian start-up, in collaboration with AWS and Accenture, launched QEMIST Cloud, a self-sufficient computational chemistry software package. The package not only includes a wide range of methods but also can concentrate on a very specific range or even on one method. High-performance computing (HPC) allows for simulations of increasingly large and complex systems, providing researchers with invaluable data they can use to understand and develop new materials and processes.

What are the benefits of computational chemistry?

This is a powerful tool for solving complex problems in the fields of chemistry and physics. It’s revolutionized the way researchers approach and solve many challenging tasks, allowing them to explore areas that may have been difficult to access using traditional methods. There’s three big benefits from fusing computational chemistry with HPC however: accuracy, cost savings, and speed.

Accuracy: Computational chemistry allows for precise calculations that yield highly accurate results. That’s because we can consider a wider range of variables than what’s possible with traditional experimental techniques. It can also simulate complex chemical processes, allowing scientists to gain insights into how molecules interact in various environments.

Cost Savings: This approach can save money by eliminating the need for expensive experiments and equipment. Furthermore, the computational chemistry algorithms used can be developed and used again for different tasks, reducing the need for multiple expensive runs.

Speed: One of the biggest benefits of computational chemistry is its speed. Complex chemical reactions and processes can be simulated quickly and with on-demand, pay-as-you-go resources. This makes it an ideal tool for doing rapid testing and prototyping. you can also use it to analyze large datasets to develop new insights and technologies.

Overall, computational chemistry is a powerful tool that offers many benefits. It can save time, money, and increase accuracy while providing the ability to study complex chemical processes.

How does this help the circular economy?

Computational chemistry provides insights into the behavior of various chemicals, materials, and products. This allows us to evaluate new materials, analyze existing processes and products, optimize them for circularity, and develop more sustainable alternatives.

For example, we can use computational chemistry to identify and understand materials to recycle or reuse. We can identify molecules to use as energy sources. We can also determine the best use of resources or find new materials to reduce our carbon footprint.

One of the most exciting areas of the circular economy opened by computational chemistry is in new materials science. We can identify areas where a given material might be most appropriate for re-use by analyzing its properties and behavior, to determine whether it can replace or reduce use of other resources.

Understanding how the chemical properties of materials interact with each other helps us create more efficient production systems and find ways to recycle materials more effectively. This means less waste being produced and less strain on natural resources.

Computational chemistry on AWS

AWS provides powerful cloud computing resources for many different types of computational chemistry applications. This enables scientists and researchers to access the latest and greatest in computing technologies without the need for up-front purchases of hardware. This allows for both rapid-scaling and more efficient use of resources. It also allows for more nimble experimentation, which can lead to shorter time frames for the development of new products or services.

For example, you can use AWS to process vast amounts of data, perform simulations, and create models to uncover trends or patterns in your data. You can leverage this information to develop innovative products or services. Reducing your carbon footprint and designing-out waste and pollution can also make you a leader in the circular economy.

“We have built a virtual chemistry lab on the cloud as we strongly believe computationally-driven design and synthesis are the future of materials innovation. AWS cloud offers a one-stop shop for scalable, cutting-edge computing to enable us to build that future, now. For example, our record-breaking million-core simulation of PFAS chemistry on AWS is just the beginning of solving urgent global challenges by democratizing access to this unprecedented scale of computing power and unleashing it for chemistry.”

Arman Zaribafiyan – CEO – Good Chemistry

Beyond new business opportunities, AWS helps with a variety of computational chemistry scenarios. Scientists and researchers can use these to perform research in areas like drug discovery, new materials design, quantum computing, and nanotechnology. Chemists can explore carbon capture, energy efficiency, and environmental impact reduction.


Computational chemistry is an incredibly valuable tool that can help enable the circular economy.

By providing accurate models and simulations of various processes, computational chemistry can provide essential insights into the best strategies for using resources and reducing waste. It’s an increasingly important part of sustainability initiatives.

With the right tools and strategies, we can make a positive impact on the environment and create a more sustainable future. If you are interested in developing a proof of concept for new workloads that are creating opportunities and value in your business or organization, we’d like to hear from you. You can reach out to us via

Ilan Gleiser

Ilan Gleiser

Ilan Gleiser is a Principal Global Impact Computing Specialist at AWS focusing on Circular Economy, Responsible AI and ESG. He is an Expert Advisor of Digital Technologies for Circular Economy with United Nations. Prior to AWS, he led AI Enterprise Solutions at Wells Fargo. Ilan’s background is in Quant Finance. He spent 10 years as Head of Morgan Stanley’s Algorithmic Trading Division in San Francisco.