Using Modern Lab Software to Circumvent Chemical Production Issues

Different processing techniques, such as ball-milling, may allow manufacturers and researchers to produce products with less energy input. Image Source: Wikimedia Commons User: GOKLuLe

Different processing techniques, such as ball-milling, may allow manufacturers and researchers to produce products with less energy input. Image Source: Wikimedia Commons User: GOKLuLe

Occasionally, chemical reagent production can be as complicated and difficult as the cutting edge medical or materials research it is eventually used in. Production may require catalysts, high temperatures or pressure, all of which can be costly and chip away at the bottom line, causing headaches for labs and industry further down the line. Recently, the U.S. Department of Energy reported that they had found a way to produce alkali-hydrides, a process that usually requires high temperatures and catalysts, by using ball milling these metals in the presence of hydrogen.1 By better assessing chemical properties and production methods with innovative lab software, researchers may be able to predict and design alternative production methods for different chemical reagents.

Solvent-Free Production

Alkali metal monohydrides, such as lithium monohydride (LiH), have many applications both in industry and laboratory settings including: moderators in nuclear reactor shields, hydride-based thermal energy storage systems and solid-state hydrogen storage for exchange membrane fuel cells. Although their influence is widespread and in high demand, monohydride production can be prohibitively energy intensive. The metallic compound is often combined with hydrogen and a catalyst at a very high temperature, 700-900 ℃ in the case of LiH.

Fortunately, alkali metals may be rendered into a fine powder by grinding (via ball-mill) in inert conditions with a nonreactive diluting agent to prevent caking, then exposed to hydrogen at much lower temperatures, 200-300 ℃. This temperature, however, is still quite high and declumping add-ins may interfere with the purity of the end product. It would be beneficial for researchers and manufacturers to have comprehensive computer software that can easily track and predict these production needs.

Small quantities of LiH may be produced at room-temperature through reactive mechanical milling, which has some scale-up opportunities and overcomes hydride layer complications that arise with almost every other method of production and there are no impurities inherent to the process. Researchers recently went back to the ball-mill pulverization method at room temperature, but introduced fine hydride powder of the same metal during the initiation of processing which preventing clumping and the formation of a hydride layer.

The ball-milling allows “clean” surfaces of the metal to be exposed for better reaction with the hydrogen, negating the need for a catalyst, while the pre-existing hydride prevents cohesion in ductile metals and reduces impurities caused by catalysts and anti-binding agents. Innovative lab software can help manufacturers assess whether or not other chemicals may be produced using similar processes. Modern lab software can help by generating predictive models of reactivity based on previously measured factors such as increased surface area or time spent in the ball mill, and ease the process of data mining to find possibilities that researchers may have otherwise missed.

Progress in Chemical Engineering

When looking to streamline chemical reagent production and tackle other chemical engineering challenges, there are a number of factors that need to be addressed to move this industry forward2:

  • Facilities As chemical companies look towards more cost efficient processes, one of the major components will be improving their manufacturing facilities and equipment. As per the example above, this may mean repurposing or recycling equipment previously used for high temperature processes, such as large-scale crucibles.  
  • Process Optimization Combining new equipment and old, with a new purpose or not, can be complicated. It may lead the inefficient use of resources, energy and by-products. Modern lab software can help manufacturers design full processes and protocols that take these factors into account, but by using software to assess energy requirements and output for each device, it will be straightforward to streamline these processes.
  • Technology – Researchers and manufacturers will be looking to harness matter and energy in new and innovative ways as they look to improve existing products and create new ones. Technology should follow suit. Innovative lab software will be integral to coherently moving this process forward. As technology grows and changes, it is important to have software that keeps up.

BIOVIA Chemicals R&D can support your lab through planning and execution of new process and protocol overhauls. With software that can assist you in creating knowledge-driven, statistically-designed experiments you can maximize efficiency. Additionally, it can assist you in tracking workflows and gathering data created by your equipment which will help you further streamline these processes and eliminate the need to manually piece together this data. Please contact us today to learn more about how our software options can support the efforts of your lab.

  1. “Solvent- and catalyst-free mechanochemical synthesis of alkali metal monohydrides,” July 6, 2016,!divAbstract
  2.  “Grand challenges in chemical engineering,” April 9, 2014,