Breaking Barriers in Manufacturing: The Power of Nanoscale Simulations 

April 16, 2024.

In the rapidly advancing field of advanced manufacturing, the quest for innovation is pursued within the highly secretive confines of product labs, where manipulating materials at the nanoscale can unlock groundbreaking technologies. For advanced manufacturers, mastering the complexities of material behavior at this minuscule scale is not just an academic endeavor but a cornerstone of competitive strategy.

This use-case explores how supercomputing-enabled physical simulations, particularly through the connectivity and unparalleled data security offered by Meluxina – a national supercomputer operated by LuxProvide, serve as a pivotal support mechanism in the experimental discovery process, providing deep insights into atomic and molecular interactions. By leveraging such advanced computational resources, manufacturers can accelerate their innovations while safeguarding their proprietary information, maintaining their lead in the competitive market. 

Table of Contents

• Challenges
• Solutions
• Impact

Challenges 

Advanced manufacturers are tasked with the formidable challenge of pioneering new frontiers in material science to create innovative products, all while safeguarding their invaluable intellectual property. There are many types of manufacturing that require an understanding of materials at the atomic level.  

• Computing: Some quantum computing qubits often require precisely engineered surfaces, but even classical transistors have become so small that atomic precision starts to matter.  
• Energy: From solar cells to batteries and hydrogen storage energy application feature prominently in the need for atomic-level understanding.  
• Chemicals: The production of chemicals was the first industry where atomic-level understanding was important, but this need has only increased with the advent of on-surface synthesis. 

It is not enough to understand the surfaces themselves; you also need to be able to understand the methods to collect data. Two broad types of data-collection methods exist,  

1. Traditional Microscopy: Shine something (light, electrons, ions) on the surface and record what is bounced back or goes through. 

2. Probe Microscopy: Take a thin needle, ideally terminating with a single atom, and drag it over the surface in a scanning fashion. 

Both understanding a surface by itself and understanding the process of capturing and interpreting data will often require computer simulations. The simulations critical to this endeavor are not only computationally intensive but also require the orchestration of multiple computing nodes, interconnected to handle complex calculations efficiently. This level of computational demand places a premium on the architecture and capabilities of the computing environment used.  

A further challenge is the extremely sensitive nature of experimental data. The open-ended research is performed at great expense, and if successful, will be what the company draws income from ten years down the road. This data sensitivity introduces an additional layer of complexity, demanding a computing solution that ensures both the security and privacy of this information. These dual challenges highlight the need for a robust, secure, and highly capable computing infrastructure to support the intricate processes of research and development in advanced manufacturing. 

Solutions 

Bridging the Gap between Theory and Practice 

In the frontier of advanced manufacturing at the nanoscale, the leap from theoretical potential to practical innovation is vast and complex. This transition demands more than just state-of-the-art technology; it requires the collaboration of simulation experts, supercomputing facilities, and the dedicated staff who bring these components to life. Together, they create synergistic effects that are greater than the sum of their parts. 

LuxProvide – A Landscape of Innovation and ​Collaboration 

Emerging as a cornerstone and providing high-performance and secure computing infrastructure for advancing research and development at the nanoscale, LuxProvide stands at the forefront of enabling groundbreaking discoveries and technological breakthroughs in fields ranging from materials science, fintech, healthcare, space to industry 4.0. LuxProvide managing a world-class supercomputer in Luxembourg empowers industrial and academic partners to address the complex challenges, accelerate the discovery and drive transformative innovation. 

Enough Power and Experts to Scale 

Supercomputers like MeluXina offer the computational might necessary for delving into the nanoscale, but the expertise of simulation specialists unlocks this potential. These specialists craft precise models that replicate complex material interactions at the atomic level, models that require substantial computational resources to simulate accurately. By working closely with dedicated supercomputer staff, simulation experts can optimize these models to take full advantage of the hardware’s capabilities, ensuring that every calculation is executed with maximum efficiency and accuracy. 

An Environment for Safe Collaboration 

Central to the successful application of supercomputing in advanced manufacturing is the creation of a secure environment for collaboration. The sensitive nature of nanoscale innovation, particularly where proprietary materials and processes are concerned, necessitates an infrastructure that can protect intellectual property while facilitating the exchange of ideas. Supercomputing centers like MeluXina are equipped with security protocols, offering data safety with respect to the General Data Protection Regulation (GDPR) and ISO 27001 certificate which enable manufacturers to collaborate without fear of compromising their competitive edge.  

Impact 

Materials Science – a Foundational Technology 

Materials and surface science have always been and will always be the foundation of all other technology – no sword-making without metallurgy and no IT or AI without computer chips. The role of research into new materials and manufacturing is to expand the playing field. This impact is great, but also extremely hard to wrap your head around. A new battery, for instance, with twice the energy density and half the cost, might make electrification happen rapidly and transform society in the process.  

However, the very thing that makes the impact so great can also make innovation hard in advanced manufacturing. Changing manufacturing practices is akin to changing the foundation of a house – it is, at the same time, highly impactful and exceedingly complex. Clients of advanced materials will buy expensive tools to create something based on the existing manufacturing technology. If a new process is discovered, the tools might change, and the optimal design for their product will also change. The same is true to an even greater extent for the clients further downstream. The effect is that significant and undeniable improvements are required for new manufacturing techniques to be adopted. Manufacturing technology’s extreme impact on our civilization is a blessing and curse for the field. 

Sustainability 

The ability to simulate and analyze materials at the atomic level allows for the design of products that require less raw material, consume less energy during manufacturing, and have extended lifespans. This reduction in material and energy consumption directly translates into a lower environmental footprint. Furthermore, simulation enables the development of new, eco-friendly materials that degrade more efficiently or can be recycled more effectively, supporting the circular economy, and reducing waste. 

Further Work  

Espeem and LuxProvide are poised to extend their collaborative efforts into the future, fostering a scalable and innovative framework for rapidly prototyping applications tailored to meet the specific needs of customers. This collaborative solution holds the potential to significantly reduce operational costs and eliminate perpetual expenses. Given the imperative to remain competitive in the market, swift development and evaluation of the solution are paramount. 

LuxProvide is dedicated to supporting Espeem throughout this endeavor, facilitating their application for an 80% cashback program. This application not only provides financial assistance but also offers expertise in High-Performance Computing (HPC), Big Data, and Machine Learning, bolstering Espeem’s capabilities and positioning them for success.