BNFL employs more than 14,000 people at five sites in northwest England and southern Scotland, and owns power stations at Chapelcross and Sellafield. Research and development is vital to a company such as BNFL, which depends for its success on excellence in science and technology. The overall R&D objective within BNFL is to ensure that the most appropriate technologies are made available, allowing the company to provide competitive services whilst safeguarding the health and safety of the workforce, the environment and the community at large.
BNFL's research work is carried out by a number of research laboratories. One of these, the Company Research Laboratory (CRL), is located at the Springfields Works near Preston. It was opened in 1992 and currently employs about 40 people. Much of CRL's work is concerned with the processes which use clean technology principles. Areas investigated include the development of new materials and molecules, use of high resolution microscopy techniques and development of environmental biotechnology and mathematical modelling. From the outset, it was appreciated that this breadth of research interests would have specialised computing requirements.
"For our work we rely heavily on both mathematical modelling and molecular
modelling," explained research associate Dr Scott Owens. "Both approaches
are computationally very intensive, but molecular modelling demands a
sophisticated graphical interface as well. We needed to do both on the
same machine."
Owens and his colleagues carried out a detailed evaluation of the market before choosing the best combination of software and hardware for their work. "Mathematical modelling had been carried out at BNFL for some time, but molecular modelling was a new area for us," said Owens. "We soon discovered that Silicon Graphics was the de facto hardware platform for molecular modelling software. Many of the software solutions we looked at were designed specifically to run on Silicon Graphics systems."
The research group at CRL decided to purchase Silicon Graphics workstations in September 1993. The laboratory took delivery of three Silicon Graphics Indigo2 Extreme systems, together with Molecular Simulations' Cerius software. "Our requirements for massive amounts of processing power and for advanced graphics meant that we needed to invest in the most powerful desktop systems we could find. Silicon Graphics fitted the bill exactly," said Owens. "As far as the software was concerned, we wanted a system that would be easy to use, even by people who were not experts at molecular modelling. We were also looking for an open product, one that would leave us with a wide choice should we want to integrate other applications in the future. Cerius was our choice," he added.
Cerius is a suite of tools for computational modelling of molecules and materials, and is used to predict properties or assist structural analysis using molecular or atomic-scale models. By predicting the behaviour and performance of molecules and materials, chemical modelling using a product such as Cerius can significantly reduce the amount of experimental work required by laboratory scientists.
Cerius is produced by Molecular Simulations, a US software company specialising in computer simulation of chemical structures. Molecular Simulations has over 125 employees worldwide, with a staff of 30 at its UK office in Cambridge. UK customers include several universities and private companies, including BP, British Gas, Zeneca and ICI. Over the last few months, Owens has been using Cerius to investigate the use of natural minerals to selectively remove ions from waste streams. The modelling capabilities of Cerius have allowed him to examine different mineral structures and predict which of them are likely to bind these ions selectively. For example, the structure of the mineral clinoptilolite is such that it contains "pores" of exactly the correct dimensions for caesium ions to fit into. Once inside the pores, they are very difficult to remove.
The technique of using clinoptilolite to treat nuclear effluent is already well-known. Waste streams from nuclear plants are passed through beds containing the appropriate mineral; radioactive ions such as caesium and strontium are retained by the beds and clean water emerges at the other end. The used material is stored and will be encapsulated in concrete. "We know that this technique works. We are now using the modelling capabilities of the Silicon Graphics workstations to try and find out the detail of why it happens," said Owens.
The Silicon Graphics computers are currently used to study chemistry and
computational fluid dynamics by up to half the laboratory's staff.
According to Owens, the group's research work has benefited considerably
from the computational power of the Silicon Graphics computer system.
"Being able to visualize molecular structures and interactions has been a very useful facility for us. We can see clearly what is going on, and it is much easier to make comparisons than it would be otherwise," he said. "The other major advantage of the new system is that it has enabled us to do a lot of initial screening work to investigate the properties of different molecules and structures. We have been able to narrow down our options before going to the bench and doing the practical work, thus saving a lot of time. We have also reduced costs by buying fewer chemicals and disposing of less material after the experiments," he added.
Owens and his colleagues are now expanding the molecular modelling capability to products that are compatible with Cerius, but with the emphasis on computational rather than graphical aspects. The new computers' processing power will allow these applications to be run on the same hardware without difficulty. The laboratory has also recently upgraded to Molecular Simulations' new Cerius2 product, released in March 1994. Owens believes that it will offer significant benefits in terms of ease of use and speed of learning by new users.
"Silicon Graphics is playing a central role in our molecular modelling capability, which in turn is central to many people's work in this BNFL laboratory. Based on our experience so far, the Silicon Graphics systems are providing us with precisely the combination of graphics and processing power that we need," concluded Owens.
