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The modern world is dependent on electronic devices and appliances; without them, populations would riot.

Modern appliances, meanwhile, are dependent on rare earth elements in their electronic components to significantly improve their electromagnetic properties. Everything from vacuum cleaners to refrigerators, from mobile phones to laptops, needs these rare earth minerals.

Currently 95% of world production of rare earth elements is in China, which gained its near monopoly towards the end of the 20th century. In the year 2000, the situation came to a head when a trade dispute at the WTO flared up. China began setting quotas and export licenses, and the cost of production and exports skyrocketed.

As a result, the U.S. chose to renew its mining and production operations, intent on maintaining a source of a highly strategic material. Without rare-earth elements a nation cannot make satellites, military command and control systems, a space program or even a modern army.

The U.S. Department of Energy’s Critical Materials Institute (CMI) was assigned a primary goal of finding environmentally friendly and cheaper ways of sourcing rare-earth minerals. This research is now bearing fruit, and may lead to cheaper rare-earth minerals, and even cheaper electronics.

For recently the CMI reported that it has developed a computer program that will dramatically reduce the time and money it takes to identify promising chemical compounds that are used in rare-earth processing methods. As software designer and CMI scientist Federico Zahariev explains, “Traditional, quantum mechanical methods of predicting the molecular design and behavior of these extractants are too computationally expensive, and take too long for the timescale needed. So we developed a program that could create a simpler classical mechanical model which would still reflect the accuracy of the quantum mechanical model.”

The research team have named this computer program ParFit, “a Python-Based Object-Oriented Program for Fitting Molecular Mechanics Parameters to ab Initio Data.”

Reporting on the development, the online scientific journal Phys.org, notes that, “ParFit uses traditional and advanced methods to train the classical mechanical model to fit quantum mechanical information from a training set. These classical models can then be used to predict the shape of new extractants and how they bind to metals.”

“Roughly speaking, think of the molecule’s shape and structure as a system of springs, where there might need to be a lot of small tightening or loosening of different connections to make it work correctly,” said CMI Scientist Theresa Windus. “It’s the same way in which we apply the quantum mechanical calculations to create these classical mechanical models—it’s a tedious, error-prone, and lengthy process. ParFit makes this as quick as possible, automates the fitting of those parameters, and accurately reproduces the quantum mechanical energies.”

The researchers have published their results in the Journal of Chemical Information and Modelling, where they describe the program as follows; “ParFit uses a hybrid of deterministic and stochastic genetic algorithms. ParFit can simultaneously handle several molecular-mechanics parameters in multiple molecules and can also apply symmetric and antisymmetric constraints on the optimized parameters. The simultaneous handling of several molecules enhances the transferability of the fitted parameters.”

While this outlines the more scientific side of the development, the team can also appreciate the practical application of the program, as they state in the publication that, “As an example, a series of phosphine oxides, important for metal extraction chemistry, are parametrized using ParFit.”

Interestingly, they also note that, “ParFit is in an open source program available for free on GitHub (https://github.com/fzahari/ParFit).”

“The program’s capabilities enable the researchers to model an almost unlimited number of new extractants,” says software developer and CMI Scientist Marilu Dick-Perez. For example, the classical models used in the software code, HostDesigner – developed by Benjamin Hay of Supramolecular Design Institute, creates and quickly assesses possible extractants for viability and targets extractants that are best suited for further research. “We’ve reduced the computational work from 2-3 years down to three months,” she said. “We’ve incorporated as much expert knowledge into this program as possible, so that even a novice user can navigate the program.”

Given the free access to the program and its alleged ease of use, the impact that this program may have on rare-earth mineral sourcing could be huge. While it is unlikely to break China’s near-monopoly on production, it could still reduce costs, and with Beijing further embracing market economics, this development may lead to cheaper chemical exports of the vital rare-earth elements that we all use.

Photo credit: Saskatchewan Research Council

The chemical industry is facing uncertain times; the future price of oil is unclear, the major growth regions of the Far East are cooling, regional chemical legislation (such as REACH, TSCA, K-REACH, etc) is threatening to swamp the industry with red-tape, while the massive mergers of Dow/DuPont, ChemChina/Syngenta and others are creating research and production cuts across a range of sectors. And no one knows when all the changing will end.

At least that is the take-away package being offered by a recent PwC report on the future of the chemicals industry. A report that paints a gloomy picture for global economic growth, and warns that the chemical industry will face some difficult years ahead.

As the report states, “ The structural headwinds in the chemicals industry are blowing like a gale out of the global economy. In a funk since peaking in 2007, global economies have been unable to reach the 35-year GDP growth average of 3.5% in six of the past eight years. And the two years of ‘high’ growth were more of a bounce back from the sharp downturn of 2009 than precursors of a sustained turnaround.”

It continues to outline how this will impact the chemicals industry, stating, “Within a problematic macroeconomic environment, made worse for many multinationals by the strong dollar, demand for chemicals has fallen. Overall industry sales growth increased an anemic 2.1% in 2016 as the sector faced declining industrial production and broad inventory rightsizing by many of its customers. Chemicals companies that sell petroleum-based products often fell short of these industry averages because lower oil prices led to sharp top-line declines, sometimes in the range of 30% to 40%.”

Region by region, the report diagnoses challenging situations that no single chemical company can avoid or prevent. For example, it outlines economic fears in the US over the Trump administration’s protectionist stance. While the President has also proposed reducing the amount of red tape that businesses face, thus aiding domestic growth, any restrictions made on international trade will seriously impact the global chemical industry.

In Europe meanwhile, the UK is struggling to lessen the impact of Brexit, while at the same time trying to encourage growth. The rest of Europe has been experiencing economic stagnation for years, despite monetary easing, such that in general, the economic outlook for the European chemicals industry does not look too promising.

The same can be said of the Middle East, which is going through a period of massive change as Arab economies work out how to survive beyond oil. This has resulted in attempts to increase local production of non-oil manufacturing, as well as increase domestic demand. The chemical industry must find a new way to success in these changing economic times.

The Far East, and especially China, is the bright spot on the horizon for chemical traders, with a growth rate of 6%. However, even this economic boom is showing a downturn from the double digit growth of only a few years previously. Meanwhile, leaders there are hoping to change the economic model from a largely export based role, to one with increased domestic demand and consumption.

The chemical industry specifically, needs a process of adjustment, as PwC reports, “Margin pressures are increasing among domestic chemicals producers due to an overcapacity in basic commodities and in certain value chains (such as acrylonitrile-butadiene-styrene [ABS], a popular plastic used in manufacturing, and purified terephthalic acid [PTA], a polyester) as well as inefficient plants and processes.”

Outside of regional challenges, the chemical industry as a whole should prepare itself for the trend, from both consumers and producers, towards sustainable manufacturing. Increased levels of recycling and the further development of the circular economy will mean that many chemical manufacturers will need to develop more energy efficient processes or source chemical raw material sustainably if they are to grow.

As PwC notes, “With rare exceptions, chemicals companies can no longer depend on volume to drive growth. Structural weakness in most markets and recycling and reuse, which impact the sale of virgin materials, are combining to substantially reduce demand. Pockets of potential growth exist in new materials, such as biopolymers, which are renewable polymers produced by living organisms, but they are still some time away from reaching scale.”

The report also adds that, “In 2017, barring a recession in the U.S. and Europe or a slowdown in China, Moody’s Investor Service expects EBITDA (earnings before interest, taxes, depreciation, and amortization) in the chemicals industry to slip by 1 or 2 percent year-over-year.”

These are changing times, and while change is often something to be feared, it is better to see the challenges ahead than to step into the unknown. If the report is correct, then many chemical companies will need to make serious adjustments to their manufacturing methods, business models, and raw material sources. Maybe a downturn can be avoided, or maybe an adjustment in the market is needed. Unfortunately, the PwC report, like so many things in the chemical industry’s future, cannot be certain.

Photo credit: naturalnews.com

A research chemist from Eindhoven University of Technology (TU/e) has developed a technique that could revolutionize agriculture. The new method coverts nitrogen from the atmosphere into NOx, the raw material for fertilizer, at a rate that is up to five times more energy efficient than current processes. With relatively low power usage, and only air as a raw material feedstock, the discovery could remove the need for large scale ammonia and nitrate manufacturing. In its place, more localized fertilizer production could be possible, even in remote areas of third world countries.

Developed as part of a research program in cooperation with Evonik Industries and the EU’s MAPSYN consortium, the novel process is already drawing interest from competing fertilizer producers. Meanwhile, other researchers are studying the possibility of using the process as a growth stimulant in greenhouses, or for storing sustainable energy in liquid fuels.

Given that current methods for the production of ammonia (NH3) or nitrogen oxide (NOx) for fertilizer manufacturing are responsible for about 2% of all global CO2 emissions, then any reduction in energy requirement is certain to be welcome. Researchers have already analyzed ways to reduce power consumption in the current process, but have generally concluded that the theoretical minimum has already been reached.

This led PhD candidate Bhaskar S. Patil to seek completely new ways to produce ammonia and nitrogen oxides. The result of which was two new types of reactor, the Gliding Arc (GA) reactor and the Dielectric Barrier Discharge (DBD) reactor.

Reporting on the breakthrough, the TU/e website explains how, “In his [Patil’s] experiments the GA reactor in particular appeared to be the most suited to producing nitrogen oxides. In this reactor, under atmospheric pressure, a plasma-front (a kind of mini lightning bolt) glides between two diverging metal surfaces, starting with a small opening (2 mm) to a width of 5 centimeters. This expansion causes the plasma to cool to room temperature. During the trajectory of the ‘lightning’, the nitrogen (N2) and oxygen (O2) molecules react in the immediate vicinity of the lightning front to nitrogen oxides (NO and NO2).”

While the process may sound a little high-tech for a small farmer in rural India, the results point to a potential game-changer for the fertilizer industry, and certainly an idea that is worth developing further.

Patil has already devised a highly efficient process, and could achieve much more, as the online journal, ScienceDaily, reports, “Patil optimized this reactor and at a volume of 6 liters per minute managed to achieve an energy consumption level of 2.8 MJ/mole, quite an improvement on the commercially developed methods that use approximately 0.5 MJ/mole. With the theoretical minimum of Patil’s reactor, however, being that much lower (0.1 MJ/mole), in the long term this plasma technique could be an energy-efficient alternative to the current energy-devouring ammonia and nitrate production.”

While at present, the idea has a lot of theory and not so much practical application, the chance to feed billions of hungry people, and help limit climate change at the same time cannot be ignored. Needing to lower both costs and environmental impact, fertilizer suppliers have been hoping for an improved production method for decades.

In answer to those needs, Patil, it seems, has developed a process from thin air that uses, as a fertilizer feedstock; thin air. With a five-fold increase in efficiency, and almost zero raw materials needed, can ammonia and nitrate manufacturers afford to ignore this discovery?

Photo credit: Photo: Bart van Overbeeke