Computational science augments traditional research methods by accelerating and guiding experimental work and providing insight into processes and results. It is used across Shell’s businesses to predict everything from the chemistry of catalysts and batteries to capturing flow through reactors, pipelines and rocks. These are complex simulations which require high performance computing and algorithm optimisation.

A key aim of computational science is to use computer models to predict the performance of materials and systems in specific situations. One of the most striking aspects of computational science projects is their breadth of scale. This multiscale modelling covers interactions at the atomic and molecular levels to the design of reactors in industrial plants.

Our grasp of computational technology helped us to lead the way in technological developments in exploration in the 1960s, 70s and 80s. Demand for computational design and analysis has increased dramatically since mid-2000’s across increasingly varied domains. The growth in computer power from Moore’s law has made realistic catalyst modelling and complex fluid flow studies possible that were unthinkable only 15 years ago. Shell has a diverse team of chemical engineers, mechanical engineers, aerospace engineers, chemists, material scientists, mathematicians, physicists and computational scientists. This expertise in mathematics and computing is what gives us such a strong advantage today in developing and adopting digital technology.

By combining data-based models with physics/chemistry based computational models, we augment the power of both by integrating the speed and agility of AI with the interpretability and explainability of Computational Science, we move towards an era of Augmented Intelligence, where we augment our decision making manifold. Find out more in our recent publication on developing machine learning models for materials datasets.

Find out more

System level modelling to pioneer net-zero carbon emissions in cement manufacturing

Shell uses system level modelling to help heavy industry find pathways to decarbonise. We aim to help Dalmia Cement (Bharat) Limited, a leading Indian cement manufacturer, reach net zero emissions at one of their cement plants in India.

High Performance Computing for a sustainable hydrogen economy

Find out more how we use digital solutions to scale up the share of hydrogen in the energy system.

The road towards faster and sharper insights

Digitalisation is an enabler for the energy transition. The energy company of the future will be powered by sophisticated computational simulation algorithms. Our experts in High Performance Computing (HPC) technologies are pushing the boundaries in the energy sector, helping us run these algorithms faster and more efficiently.

Other fields of application of Computational Science

  • Optimal spatial planning for offshore windfarms

    Optimal spatial planning for offshore windfarms

    Computational Science researchers have developed an innovative design framework rooted in computational fluid dynamics and systems modelling to reduce the so called wake-effect in offshore wind farms. The framework integrates accurate wake predictions to inform the layout of future offshore assets. With this research, we have a better understanding of yield production of individual windmills in a farm, which enables a better economic assessment of projects as well as their optimized spatial planning.

  • Technology innovation for carbon capture systems

    Technology innovation for carbon capture systems

    Computational science supports the development of efficient and less costly amine-based solid adsorbent sequestration technologies to capture carbon dioxide from flue gases and, eventually, directly from the atmosphere. Our researchers have developed an experimentally validated mathematical workflow based on continuum models, for analysing the carbon capture processes in a fixed-bed reactor with solid adsorbent. This research enhances experimental studies to enable quick and robust scientific exploration of better designs for Carbon capture systems.

  • Battery model

    Improving battery performance to increase potential for renewable energy and safety

    Chemical storage of electrical energy is an important aspect of meeting modern energy demands. It can mitigate the intermittency and spatial variability of renewable energy availability. Combining traditional physics and chemistry with simulation and advanced imaging technology enables us to compare different kinds of batteries, not only looking at which materials perform better, but also which are more sustainable. We are looking across the end-to-end life of the battery from design and use right through to materials recovery and recycling. Shell is modelling the changes in the physical state and composition of electrodes and electrolytes in batteries as well as performance at pack level. Find out more about the research conducted with University of California Berkeley.

  • Optimal design for the maritime transport of hydrogen

    Optimal design for the maritime transport of hydrogen

    Shell leads an international research consortium that aim to develop thermal modelling and insulation strategies for the optimal design of large-scale cryogenic hydrogen storage tanks (20,000 – 100,000 m3). This fundamental research has application for the maritime and international trade of hydrogen, which as a versatile fuel and feedstock can decarbonise different sectors. To date, there is no robust thermal and insulation property for such storage systems. Our deep understanding of thermodynamic modelling of molecules and systems integration would be a key differentiator in our contributions to this consortium. This research is sponsored by the US department of Energy.

  • Ferrari race car on track

    Optimising Fuel Formulation

    Shell has a long and highly successful relationship with Scuderia Ferrari. Shell leverages computational science technology to develop an advanced computer system for the Formula One fuel formulation. This system simulates a vast number of possible fuel formulations. This enables researchers to optimise fuel properties and narrow the range of possible solutions to a selection which can be tested using conventional chemical analyses in the Shell Technology Centre Hamburg, Germany. This computational pre-selection helps to accelerate the overall fuel development cycle.

  • Demonstrate Shell E‑Fluids to be best-in-class thermal fluids for next generation EV batteries

    Demonstrate Shell E‑Fluids to be best-in-class thermal fluids for next generation EV batteries

    E-Fluids are a critical enabler to the large-scale deployment of electric-vehicles (EV). Their thermal properties make battery charging and discharging safer and more performant by efficiently cooling the battery packs. Shell applied computational science to demonstrate that Shell E-Fluids offer better active cooling performances than its market competitors. The demonstration of this game-changing performance led to a new patent for Shell and a deeper cooperation with the Austrian EV battery pack manufacturer Kreisel Electric. The computational model for E-Fluids can now be used to develop new formulations for Shell E-Fluids in pushing the performance further. It can also be used to provide modelling service to test fluid dynamics in alternative battery pack arrangements.

  • Model decarbonisation pathways for hard-to-abate industries.

    Model decarbonisation pathways for hard-to-abate industries

    Shell is helping to decarbonise hard-to-abate sectors of the manufacturing industry with an initial focus on cement and steel in India. ShellComputational Science researchers at our Research Centre in Bangalore, India, in collaboration with Shell TechWorks, are currently developing system-level models to help - through scenario analysis – hard-to-abate industries identify ways of improving energy productivity and reduce faster the levels of their carbon dioxide emissions. These models will provide a range of options and highlight the cost imperatives and emissions impact of the change in the operations. The models will eventually deliver insights on techno-economics factors and carbon trading options as well.

  • Demonstrate Shell E‑Fluids to be best-in-class thermal fluids for next generation EV batteries

    Design electrified crackers for chemicals production

    Electrifying ethane cracking, one of the central processes of the chemical industry, has the potential to reducing considerably the associated CO2 emissions. Shell’s deep expertise in systems modelling and reactor design led to partnerships with Dow and the University of Houston to design novel reactors for new electric ethane crackers and find solutions to retrofit existing ones. In 2020-2021, Shell's multiscale modelling expertise contributed to securing new patents, onboarding additional research institutes in the project and securing financial support of the Dutch government.

  • Decarbonised gas-to-liquids production and new low-carbon energy products

    Decarbonised gas-to-liquids production and new low-carbon energy products

    Shell’s computational scientists and researchers in gas-to-liquids technologies have developed multiple system models that incorporate various technology options for the decarbonisation of GTL processes. These models also support innovation in power-to-liquids processes, which are used to generate synthetic-fuels (such as sustainable aviation fuel) and other low-carbon products (for example sustainable chemical feedstocks), which can support the decarbonisation of the aviation sectors, heavy-duty fuel applications, chemicals, cement, steel and other manufacturing industries.

Recent Publications

Modeling and experimental study on CO2 adsorption in fixed-bed columns: Applications to carbon capture and utilization

Ratnakar R., Shankar S., Agrawal R., Dindoruk B., Journal of Natural Gas Science and Engineering Volume 94, October 2021.

Hydrogen supply chain and challenges in large-scale LH2 storage and transportation

Ram R. Ratnakar, Nikunj Gupta, Kun Zhang, Casimir van Doorne, James Fesmire, Birol Dindoruk, Vemuri Balakotaiah, International Journal of Hydrogen Energy (2021), May 2021.

Controlling and Optimizing Photoinduced Charge Transfer across Ultrathin Silica Separation Membrane with Embedded Molecular Wires for Artificial Photosynthesis

Hongna Zhang, Ian Weiss, Indranil Rudra, Won Jun Jo, Simon Kellner, Georgios Katsoukis, Elena Galoppini, and Heinz Frei, ACS Appl. Mater. Interfaces, May 2021, Vol. 13, 23532–23546.

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