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17 Posts tagged with the catalysis tag

Materials Studio 7.0: More Science, More Applications…


And so another year of development comes to a close and we have released Materials Studio 7.0! From my perspective, this is a pretty exciting release because after Materials Studio 6.1 - which was mostly focused on re-architecting Materials Visualizer - the focus for this release is back on the science. We also used milestones in this release to gather very early feedback from a small set of customers which worked really well (a big thanks to those who contributed their time!)


So what did we deliver in this release? Well, a year is a long time and there are lots of interesting new pieces of functionality and performance and usability enhancements.


Way back in late 2012, we had a Materials Science and Technology Forum in India. This was the first meeting of its kind in India and was a great opportunity to meet face to face with our customers. One message that kept on coming over again and again was around performance. The main focus was on DMol3 with customers saying “it’s fast on one core but just doesn’t scale well enough”. Modern computer architectures have changed a lot since DMol3 was last parallelized, and so it was time for a re-think. Our DMol3 expert already had many ideas about how to improve things, and he succeeded spectacularly and now we have good scaling up to 64 cores. So check out the scaling, throw more cores at your calculations and get the results faster. It might go higher than 64 cores but that is all we have in house!


There was a similar message on the performance of Forcite Plus. Whilst we could do charge neutral molecules quickly using charge groups, when it came to charged systems like surfactants and ionic liquids, you had to use Ewald which scaled well but was slow. After quite a bit deep deliberation, we have added Particle-particle-particle Mesh Ewald (P3M). This is much faster for larger systems than Ewald and gives access to calculations on hundreds of thousands of atoms.


Also, in 2012, we sent out a large survey which many of you completed (in fact, over 400 people filled it out which was brilliant!) We asked you to rate different properties by level of importance to you. From this, solubility came out as the number one property of interest linked closely with free energy calculations. In response, In Materials Studio 7.0, we have added a new Solvation Free Energy task to Forcite Plus enabling you to use Thermodynamic Integration or Bennett Acceptance Ratio to calculate free energy of solvation.


Another important area from the survey was to improve the prediction of properties for electronic materials. In collaboration with TiberLab and the University of Bremen, we have added non-equilibrium greens functions to DFTB+ enabling the calculation of electron transport. This addition has also meant extending Materials Visualizer with a set of tools for building electrodes and transport devices. Coupled with the new DFTB+ task, you can calculate transmission and current-voltage curves for a range molecular electronic devices.


These are just some of the highlights of the release. I don’t even have space to mention new forcefields, barostats, mechanical properties from DMol3, optimization of excited states in CASTEP or the uber-usability enhancement of “copy script”. I guess you will just have to listen to the webinar and find out more about how Materials Studio 7.0 can accelerate your modeling and impact your work.

1,249 Views Permalink Categories: Modeling & Simulation Tags: materials_studio, materials_visualizer, forcite, classical_simulation, dmol3, polymer, catalysis, materials, nanotechnology, atomic-scale-modeling, innovation, quantum-chemistry

"Necessity is the father of invention," so the saying goes. While I don't personally hold with broad sweeping generalizations, it has to be said that many of the materials innovations that drive and enable our modern world have been driven by demand, need or circumstance. Examples of this range from the glass that protects and allows our phones to have dazzling displays to the batteries that power our mobile computers, pacemakers and surgical implants that enable people to have a good quality of life. Also there are non-stick cooking pans, energy efficient compact fluorescent and led lights, artificial sweeteners, advanced anti-irritant or skin-whitening cosmetics and creams, and new medical treatments.


Sometimes I think that we take for granted all the advanced science and materials that enable us to for example to cross almost half the world with relative comfort and safety. To land in a cold location with appropriate clothing to keep us comfortable and safe. To get there in a reasonable amount of time, and at a reasonable price in safety. To have available a car which starts and continues to function and to be able to call home to our families.


I was musing on this as I drank my cup of coffee and considering instant coffee. I am, and I admit it, a coffee snob. I like my coffee, I like it a certain way and so for many years while travelling I have had a constant vigil and hunt for coffee that is to my liking. With the spread of coffee chains globally, this is an easier problem, however I still I really like taking my coffee with me. This can be done with certain brands, and I remembered how instant coffee was actually invented by Dr. Hans Morgenthaler in 1938 for Nestle, but only became popularised by the American GIs in the Second World War, where weight and space were at a premium. The same issues of space and weight apply to so many things in the modern world, and as I planned my trip to winter-bound Europe, I wondered about these innovations. Of course the fact that now I can have decaffeinated coffee with caramel and that it can come in hot and cold varieties as well as a myriad range of flavors and specialty choices is all due to technical and formulation advances and the advent of new packages, processes and capabilities.


For my journey to Europe, I first needed a warm coat. Historically when people explored cold places they used large bulky coats and large heavy woolen gloves. Now, with the advent of high performance fibers such as those used in GoreTex where the body is maintained dry and sweat free yet the material can breathe and perspire without any snow or rain entering, I can have a lightweight jacket which is wearable, in the color I want and that lasts well when out hiking or mountain biking. So in went my hiking jacket, a smart choice because recently the UK has had one of the wettest periods of weather ever. Next, it was which bag to choose to pack my gear in. Suitcases and rolling bags or carriers have in the last decade changed due to polymers, plastics and composites out of all recognition. They have become lighter, more resistant to abrasion and damage. They have become more colorful and easier to open due to advanced plastic zippers and expandable sections. In addition, the new complex materials allow the wheels to roll more smoothly and to be honest, don't break with the frequency that the older ones did. Again, the materials technology that resists such impacts with flexible deformation and includes a smoothly lubricated bearing is really quite remarkable.


The next stage in my thoughts was about which route to take for my journey. This, as anyone knows in the winter is not a simple choice. It involved juggling which airports get snowed-in or have bad weather. Which (if any) airports can cope? What de-icing equipment and provisioning each has and what the cost might be. The issue of de-icing, which is basically removing the ice and coating the airplane with a complex formulation or mixture to prevent the onset of ice crystals is very complex. This is necessary since the buildup of ice crystals can rob a plane of its lift and control, which is not a desired state. The coating, however, has a whole series of design constraints that govern it. For example, it must be deployed easily and in low temperatures, and it must not damage the plane (for composite modern aircraft such as the Dreamliner this is harder than it would appear). It must be non-toxic, not affect passengers with allergies, be environmentally benign and of low cost. These are not easily balanced requirements for a formulated product that has to remain stable for extended periods of time, and like many advanced chemical products, it must be produced or deployed in many different locations with high frequency.

















Of course I also wondered about the composite materials used in the airplane. Those made by advanced manufacturing and materials companies such as Boeing, have many different and diverse requirements. They need to be able to stand the intense cold at altitude, and function for extended periods of time. Airplanes spend more time flying than they do on the ground. They need to survive lightning strikes, rain, hail, de-icing fluids and the many different sources of external impact. In addition their whole raison d'etre (lighter weight), better fuel per passenger performance needs to be enabled and provided. The fuel for airplanes (Jet A1) needs to be of high purity, consistent quality and not affected by the fluctuation in temperatures from 35,000 feet in the air to ground. This product involves very careful chemical processing design and administration. Companies such as BP Aviation and other aircraft fuel providers spend a lot of time managing the changing feed and input streams to yield consistent and constant products, as well as tracking lot to lot quality. They must also have stringent product safety and testing requirements.


Once I got to my destination, I expected to find a rental car that started and ran, and that would allow me to be transported to my hotel of choice, where I would be warm and safe in my well lit and heated room. Those simple common travel steps I realised are all triumphs of materials science, innovation and design. The fact that my car also has a fuel that can flow and burn consistently in low temperatures is amazing. The petrochemical companies actually adjust the ratios of different chemistries in winter, and summer fuels to aid burning and volatility in low temperatures. In some cases such as for diesel fuel, which can gel or almost freeze in low temperatures, they add specific pour point depressant additives and viscosity improvement additives. The same of course occurs for engine lubricating oil, which due to modern synthetic materials can have such a wide range of viscosities that people do not need to switch from a winter to summer oil and back again.


The battery of my rental has a unit which converts the electrochemical potential of the battery into current that drives my starter motor. It must function at high load when the whole car is probably at it coldest, and so again it’s a complex piece of chemical, materials and electrical engineering. In hybrid or electrical vehicles, this is an even more necessary situation. Finally, I consider the tires, which hopefully would keep me on the road. These materials which have actually a very small area in contact with the ground, whether it be asphalt, slush, snow or gravel, need to function in all seasons and in a whole different range of temperatures, irrespective of load and speed. Tires which are a significant contributor to the vehicles overall energy use, have to be engineered to have the right performance characteristics while maintaining safety and keeping costs, noise and performance within bounds and managed.


At the hotel, I hoped I would find a warm, well-lit room in the evenings with plenty of hot water. This requires ability to insulate the building and manage its heat loss, and to distribute electricity in very cold or warm temperatures for cooling or lighting. The ability to distribute natural gas is a triumph of modern science and materials development – natural gas is hard to find and harder to produce. Another critical development for the growing planet from a sustainability perspective is reducing the energy burden for housing. Building development with advanced materials, such as self-cleaning glass and lightweight insulation removes the need for excessive air conditioning or heating. Other amazing uses of advanced materials technology are low energy bulbs that use less energy, provide excellent light for reading, and can be easily recycled.


As I finished my planning for the trip at the beginning of the year, I wondered what would change in 2013 and how travellers in the future would see things when they too reflect on the things that go unnoticed but make all of their travelling so much easier.

3,460 Views 0 References Permalink Categories: Materials Informatics, Executive Insights, Modeling & Simulation, Electronic Lab Notebook, Data Mining & Knowledge Discovery Tags: materials_studio, materials_visualizer, forcite, dmol3, catalysis, materials, nanotechnology, atomic-scale-modeling, materials-studio, computational-chemistry, green-chemistry, quantum-chemistry

Catalysis is one of my favorite topics. They're challenging - but not impossible - to model; the chemistry is fascinating; and they are really, really useful. The Vision Catalysis 2020 Report from the U.S. Chemical Industry estimates that catalysis-based chemical syntheses account for 60 percent of today’s chemical products and 90 percent of current chemical processes. Development of new catalysts is motivated by the need to reduce energy costs, increase yields, and utilize alternative feedstock. Every two years, the leaders in catalysis R&D come together in the North American Catalyst Society meeting (incongruously abbreviated NAM). NAM 22 was held in Detroit 6-9 June. There were some excellent talks there, as well as opportunities to rub elbows catalyst researchers.


The theme of the meeting was "Driving Catalyst Innovation." As one might expect in the current climate, there was a lot of focus on alternative energy including electrocatalysis for energy conversion, syngas production, and CO2 capture. If you share my interest in catalysis, then check out the NAM 22 technical program to see all the hot topics. The extended abstracts provide quite a bit of good background for the talks. The program is quite lengthy, no way I can summarize it in this blog, but here are two of my favorite presentations:

  • Catalysts Live and Up Close:Insights from In-situ Micro- and Nano-Spectroscopy Studies, by Prof B.M. Weckhuysen, Ultrech University, discussed the spatiotemporal characterization of individual catalyst particles at the micron- and nano-scale. A detailed understanding of reaction mechanism requires an analysis at the molecular level, and the techniques described in this presentation show how advanced characterization techniques are making this possible.
  • Catalysis for Sustainable Energy by Prof J.K. Norskov, Stanford presented approaches to molecular level catalyst design. Prof. Norskov is well-recognized for his work modeling heterogeneous catalysts. In this presentation he drew from examples including carbon dioxide reduction, and biomass transformation reactions.


Images of two Co/Tio2 samples used in the study. IWI = preparation by Incipent Wetness Ipregnation. HDP = preparation by Homogeneous Deposition Precipitation.

In quite different ways, both of these underscore the importance of understanding catalysts at the atomic level, an area where modeling is indispensable.

I was delighted that this year I had the opportunity to give a presentation of my own on work that elucidated the structure of Co Fischer-Tropsch catalysts. The Fischer-Tropsch process is instrumental in converting biomass into fuel. By understanding the process in detail, we hope to create more efficient catalysts. Imagine one day dumping your yard waste in the top of a chemical reactor and draining fuel out the bottom. Realizing that vision is wtill a ways off, but we're working on it.

684 Views 0 References Permalink Categories: Modeling & Simulation Tags: catalysis, conferences, atomic-scale-modeling, alternative-energy

Catalysis is the chemical way that complex reactions which are difficult and costly in terms of energy, are carried out. Catalysts allow the odification of basic materials or feedstocls to they can be made ibnto complex materials or products. Then of course, as in the case of a paint, coating, cosmetic or pharmaceutical, there are a whole series of formulation and modification steps, as well. However, the starting gate for this process is the design and development of the catalyst for the manufacture of the material.


Catalysts can also allow energy-producing reactions to occur in reasonable and economic conditions, possibly holding the key, perhaps, to our energy future and the sustainable use of materials. A recent article on the Visible-Light-Driven Catalytic Properties and First-Principles Study of Fluorine-Doped Ti02 Nanotubes, indicates how the chemistry of these complex systems and the morphology or structure can affect their performance as promising photocatalysts for hydrogen production through water splitting under visible light-irradiation without other modifications.


Nanotubes are a novel and complex species of catalysts and their production, modification and fabrication goes through many steps. As these novel systems progress from test bed ideas into the field of development and production, the needs of quality assurance, raw materials, processing step and treatment step definition and monitoring come to the fore. It is very easy for one slight variation or mis-step in a complex process to affect the whole lot or batch of a production run of materials. Further, in many of the catalyst systems, just like a cake, materials are incorporated in layers, each having a specific function and passing the products of its reaction onto the subsequesnt or lower layers. Again, due to the complexity of the interacting chemistry and species, the ability to track these materials and their samples from inception through processing, complex modification or treatment and engineering steps are essential.


To drive better results with this precarious and prevalent process, a system which enables the planning of experimental programs, i.e., ad hoc or designed experiments, for best material or process coverage and subsequent data mining; or the sequential tracking of step-by-step stages of experiments which gathers the data produced from instrument files, spreadsheets and databases to eliminate manual piecing together of data, is essential. Ideally the system also provides the scientist and catalyst developer with the analysis tools, reporting or data insight tools, and data mining or information and knowledge generation tools such as, neural net or recursive partitioning algorithm analysis of the data.


It is important to note that such catalyst information, if systematically captured, stored and then mined, can provide both key indicators of future directions for development, as well as, point to areas of current formulation and materials space that have not been covered adequately for intellectual property protection. Such information would also provide a clear link to the process, scale-up and historiam types of data so that scientists and chemical engineers can identify good systems in the laboratory earlier, that stand a high probability of working in the pilot plant in a stable and multi-site or multi-feed environment.

565 Views 0 References Permalink Categories: Executive Insights, Lab Operations & Workflows, Data Mining & Knowledge Discovery, Modeling & Simulation, Electronic Lab Notebook Tags: catalysis, green-chemistry, formulations

Natural Gas to the Rescue

Posted by gxf Jan 20, 2011

A recent article in C&E News caught my attention: "Ethylene from Methane." This discusses some very interesting technology that can indirectly help ease the energy crunch.


Here's a little background. We do a lot with petrochemicals beside putting them into our automobiles. Most modern polymers are derived from petroleum, so as the oil wells dry up, there go our Barbie (TM) dolls, cell phone cases, and stretchy polyester trousers. The principle starting material for most of these polymers is ethylene, H2C=CH2. This is commonly formed from petroleum feedstock by steam cracking, which makes smaller molecules out of larger ones like naptha or ethane. How much longer can we keep this up? According to SEPM (Society for Sedimentary Geology) the current world-wide proven reserves are estimated to be over 1,000 billion barrels of crude oil; at the current rate of oil consumption there are only 32 years of reserves left. According the US Energy Information Administration, the reserves of natural gas are 6,609 trillion cubic feet, and the C&EN article claims that we have 'multiple centuries' of this left.


The problem is that natural gas is primarily methane (CH4) and it's been harder to build ethylene up from this small molecule than to crack it from larger ones... until now. According the the C&EN article, a new process of oxidative coupling of methane (OCM) holds the promise of tapping this new source of raw material and making ethylene for a lower energy cost. The approach to this problem was really neat. Based on the work of Angela Belcher of MIT, scientists at Siluria Technologies grow catalysts by mineralizing the surface of a virus. By genetically engineering the viruses, they can generate an almost limitless number of different surfaces and hence explore a huge range of catalysts. An effecient OCM catalyst means that it becomes commercially feasible to use cheap natural gas as a feedstock to create raw materials for sophisticated products.


This sort of creative solution to problems of energy and natural resource utilization are excellent examples of why government must continue funding fundamental research. This work draws on the fields of molecular biology, catalysis, high-throughput screening, and petrochemistry — disciplines that you might not think would play well together. To find the best solutions to our energy challenges, researchers need the freedom to explore lots of alternative solutions; and we need to have many scientist engaged in this. As scientists and citizens, let's make sure that our elected officials know how important fundamental research is to our future.

705 Views 0 References Permalink Categories: Materials Informatics Tags: catalysis, alternative-energy, green-chemistry

Sustainability and green chemistry, are key aspects of the future of cosmetic chemistry, science and products, as well as, for a range of other consumer packaged goods. These aspects or design principals are very important and I suggest worth considering as we witness dramatic growth in the interest and corresponding consumer dollars driving significant demand for them.


The good news is that these principals do not necessarily require a change of product formulation or performance; rather they are about how a product is made, and how from discovery to development and manufacturing, the product moves through “Green Stage Gates” for reaction mass, solvent and catalyst use. As Dr Liliana George, executive director of strategic developments in R&D at the Estee Lauder Companies recently discussed, the ability of green chemistry to reduce the impact of a product, without necessarily changing the product itself is key, and is a challenge faced by many cosmetic formulators. “No one is asking you to change the end product, but how you get there can be altered and improved”.


It is in this light that catalysis and reaction planning and pathway or synthesis step substitution become very important. The EPA green principals can be applied as a very good benchmark to developments like these:


  1. Prevent waste
  2. Design safer chemicals and products
  3. Design less hazardous chemical syntheses
  4. Use renewable feed-stocks
  5. Use catalysts, not stoichiometric reagents
  6. Avoid chemical derivatives
  7. Maximize atom economy, reduce wasted side reactions or mass
  8. Use safer solvents and reaction conditions
  9. Increase energy efficiency
  10. Design chemicals and products to degrade after use
  11. Analyze in real time to prevent adverse reactions, excessive reactions and pollution
  12. Minimize the risk or potential for accidents


The advent of virtual chemistry and formulation design, allow the research and evaluation of alternatives, within optimal boundaries such as cost, performance, processability, as well as, time to market. This always has been the aim of modeling and simulation technologies, i.e. to generate understanding and information. However, the need for novel and improved solutions, as Lillian says and as Dr Steve Collier of Codexis presented in Barcelona, Spain at the Organic Process Research & Development Meeting recently, in his presentation entitled, "The Development of Commercial Biocatalytic Processes to Simvastatin and Other Molecules using Highly Evolved Enzymes", the need for complex understanding of chemical and bio-molecular entities is growing. In many cases the competing needs of discovery or idea generation science are now being filtered or aided by information and knowledge extracted from development processing and assembly so that systems can be brought faster to market as well as more accurately and reproducibly. The new generation of tools where models, data and information are treated on an equal footing enables and supports these workflows, while freeing up time for scientist and engineers to do more high value activities such as product creation and delivery (

869 Views 0 References Permalink Categories: Executive Insights, Modeling & Simulation, Trend Watch Tags: simulation, catalysis, green-chemistry, sustainability, formulations, cpg

What are critical problems in alternative energy research? How does modeling play a role in bringing us closer to answers?


A recent review article on this topic by long-time associate Prof. Richard Catlow, et. al, caught my attention. Readers of this blog will be familiar with our many posts pertaining to 'green chemistry,' sustainable solutions, and the like. Last month, Dr. Misbah Sarwar of Johnson Matthey was featured in a blog and delivered a webinar on the development of improved fuel cell catalysts. Dr. Michael Doyle has written a series on sustainability. Drs. Subramanian and Goldbeck-Wood have also blogged on these topics, as have I. All of us share a desire to use resources more responsibly and to ensure the long-term viability of our ecosphere. This will require the development of energy sources that are inexpensive, renewable, non-polluting, and CO2 neutral. Prof. Catlow provides an excellent overview on the applications of molecular modeling to R&D in this area. Read the paper for a very comprehensive set of research problems and case studies, but here are a few of the high points.


  • Hydrogen production. We hear a lot about the "hydrogen economy," but where is all this hydrogen going to come from? Catlow's review discusses the generation of hydrogen from water. Research challenges include developing photocatalysts capable of splitting water using sunlight.

  • Hydrogen storage. Once you've created the hydrogen, you need to carry it around. Transporting H2 as a compressed gas is risky, so most solutions involve storing it intercalated in a solid material. LiBH4 is a prototypical example of a material that can reversibly store and release H2, but the process is too slow to be practical.

  • Light absorption and emission. Solar cells hold particular appeal, because they produce electricity while just sitting there (at least in a place like San Diego; I'm not so sure about Seattle). One still needs to improve conversion efficiency and worry about manufacturing cost, ease of deployment, and stability )with respect to weathering, defects, aging, and so forth).

  • Energy storage and conversion. Fuel cells and batteries provide mobile electrical power for items as small as hand-held devices or as large as automobiles. Catlow and co-workers discussed solid oxide fuel cells (SOFC) in their paper.


The basic idea with modeling, remember, is that we can test a lot of materials for less cost and in less time than with experiment alone. Modeling can help you find materials with the optimal band gaps for capture generation of photoelectric energy. It can tell us the thermodynamic stability of these new materials: can we actually make them and will they stick around before decomposing.


Simulation might not hit a home run every time, but if you can screen out, say, 70% of the bad leads, you've saved a lot of time and money. And if you're interested in saving the planet, isn't it great if you can do it using less resources?


Check out some of my favorite resources on alternative energy, green chemistry, and climate change.


515 Views 0 References Permalink Categories: Materials Informatics, Modeling & Simulation Tags: catalysis, materials, atomic-scale-modeling, alternative-energy, green-chemistry, fuel-cells, hydrogen-storage, solar-cells
Offering insight from the perspective of a Pipeline Pilot and Materials Studio user, Accelrys is pleased to host a posting written by guest blogger Dr. Misbah Sarwar, Research Scientist at Johnson Matthey. Dr. Sarwar recently completed a collaboration project focused on fuel cell catalyst discovery and will share her results in an upcoming webinar. This post provides a sneak peek into her findings...   

“In recent years there has been a lot of interest in fuel cells as a ‘green’ power source in the future, particularly for use in cars, which could revolutionize the way we travel. A (Proton Exchange Membrane) fuel cell uses hydrogen as a fuel source and oxygen (from air), which react to produce water and electricity. However, we are still some time away from driving fuel cell cars, as there are many issues that need to be overcome for this technology to become commercially viable. These include improving the stability and reactivity of the catalyst as well as lowering their cost, which can potentially be achieved by alloying, but identifying the correct combinations and ratios of metals is key. This is a huge task as there are potentially thousands of different combinations and one where modeling can play a crucial role.

As part of the iCatDesign project, a three-year collaboration with Accelrys and CMR Fuel Cells funded by the UK Technology Strategy Board, we screened hundreds of metal combinations using plane wave CASTEP calculations.

In terms of stability, understanding the surface composition in the fuel cell environment is key. Predicting activity usually involves calculating barriers to each of the steps in the reaction, which is extremely time consuming and not really suited to a screening approach. Could we avoid these calculations and predict the activity of the catalyst based on adsorption energies or some fundamental surface property? Of course these predictions would have to be validated and alongside the modeling work, an experimental team at JM worked on synthesizing, characterizing and testing the catalysts for stability and activity.

The prospect of setting up the hundreds of calculations, monitoring these and then analyzing the results seemed to us to be quite daunting and it was clear that some automation was required to both set up the calculations and process the results quickly. Using Pipeline Pilot technology (now part of Materials Studio Collection) protocols were developed which processed the calculations and statistical analysis tools developed to establish correlations between materials composition, stability and reactivity. The results are available to all partners through a customized web-interface. 

The protocols have been invaluable as data can be processed at the click of a button and customized charts produced in seconds. The timesaving is immense, saving days of endless copying, pasting and manipulating data in spreadsheets, not to mention minimizing human error, leaving us to do the more interesting task of thinking about the science behind the results. I look forward to sharing these results and describing the tools used to obtain them in more detail in the webinar, Fuel Cell Catalyst Discovery with the Materials Studio Collection, on 21st July.”
491 Views 1 References Permalink Categories: Modeling & Simulation Tags: castep, catalysis, pipeline-pilot, materials-studio, webinars, fuel-cells, guest-authors, materials-studio-collection

After many months of development, and lots of testing, the Materials Studio Collection for Pipeline Pilot is finally airborne. We are all really excited, of course, by this great new software solution, but equally excited by starting out on a journey with a somewhat unknown destination.


Which reminds me of my ‘ash cloud’ flight. I was on one of the first planes to set off from the US back to Europe after the volcano eruption disruption in mid April. Leaving LA while all UK airports were still closed, we knew we were heading east, but the final destination was to some extent unknown. Checking the in-flight route map throughout the journey became much more interesting...


So, what direction is the Materials Studio Collection (MSC) taking you, and what are your likely destinations? In a way, all the MSC does is make key modeling and simulations tools from Materials Studio available within the Pipeline Pilot environment. Maybe not a big deal, if you think of a single task such as a Geometry Optimisation.


However, if instead you consider collaborating in the organization on some more complex task, such as designing a new fuel cell catalyst, things get a little more interesting. Take for example one of the rate limiting steps in fuel cell performance: the reaction which reduces oxygen from the air so that it can react on with Hydrogen to form water. The R&D team will want to consider a chart of the energetic (and kinetics) of the reaction steps for a range of different fuel cell catalysts at various operating voltages.



To come up with such a chart (as shown here), you would need to build, optimize, simulate, and analyze a range of systems, and finally collate the results. With the Materials Studio Collection and Pipeline Pilot, protocols can quickly be constructed with graphical scripting to take care of that, and the whole process is automated; results stored, and retrieved easily and reports for the team created dynamically. In fact, all of the above has already been demonstrated in a collaborative project called iCatDesign, with support of the UK’s Technology Strategy Board. Dr. Misbah Sarwar will discuss this project in more detail in her upcoming webinar on July 21st, Fuel Cell Catalyst Discovery with the Materials Studio Collection.


So, the direction of the journey is clear, taking us to more automation, increased productivity, improved collaboration, but there are many interesting destinations in that direction.


Taking the above example of creating protocols that generate property charts a bit further, the MSC could transform the way in which the research organization, and even engineers, access and utilize information generated from molecular modeling. The iCatDesign project created a database which can be inspected and constantly updated. With the MSC, you can deploy materials calculations, and embed these into a range of environments, such as web portals, electronic notebooks, materials databases, or even product life-cycle management (PLM) systems. Equally, scientists working across Life and Materials Science applications now have a single environment with tools from across the scientific spectrum. Keep checking that in-flight route map...

434 Views 0 References Permalink Categories: Materials Informatics Tags: catalysis, pipeline-pilot, kinetics, fuel-cells, icatdesign, materials-studio-collection

Green Chemistry

Posted by lsubramanian May 27, 2010
Green chemistry is a concept best applied right at the beginning of a project; it is hard to change a process once it is set in stone.  Increasingly, companies choose a “benign by design” method to assure the sustainability of new products, taking into account this consideration across the complete lifecycle.  Though product development strives for environmentally acceptable chemical processes and products, the application of green chemistry is fragmented and still represents only a small fraction of actual chemistry.  Series of reductions in water and energy consumptions and reduction of toxic wastes leading to economic, environmental and social benefits can only be attained by a full commitment of all parties involved in the supply chain.

Whether it is in producing cellulose based biopolymer or in redesigning a catalytic reaction with zeolites, the challenge is in maintaining the Price-Performance balance.  The main stream consumers need to change their attitude and be ready to sacrifice either price or performance in order for Green Chemistry to grow.  Since its birth in 1991, Green chemistry has come a long way, growing from a small grassroots idea into a new approach to scientifically-based environmental protection.  Several commercial and government organizations are working to transform the economy into a sustainable enterprise.  Accelrys’ contribution, small but sure in the area of Green Chemistry, is shown in this example.  In our published work, we report on the nitration of toluene, an important precursor used in dyes, pharmaceuticals, perfumes, plastics, etc.

What are your thoughts on the evolution of green chemistry and its effects on the economy?
456 Views 0 References Permalink Categories: Materials Informatics, Trend Watch Tags: chemistry, catalysis, green-chemistry, polymers, sustainability, toluene, zeolites
It was indeed very pleasant to visit the Stanford campus last week; I had a chance to see familiar faces, as well as new ones, amongst the attendees at the workshop, “Bridging the Gap Between Theory and Experiment: Which Theoretical Approaches Are Best Suited To Solve Real Problems In Nanotechnology and Biology”

There were several invited talks on semiconductors and catalyst nano particles, apart from my talk on alternate energy.  Many of the speakers discussed the suitability of a particular simulation approach for the study of specific applications, while others discussed the most recent state-of-the-art theoretical advances to tackle real problems at several timescales.  It is particularly challenging when simulations are to be used not just for gaining insights into a system but to be a predictive tool as well as for virtual screening.  While virtual screening is a well-studied art in the world of small molecule drug discovery, this is only now gaining traction in the materials world.

For further inight into virtual screening in materials, check out George Fitzgerald's webinar on High-throughput Quantum Chemistry and Virtual Screening for Lithium Ion Battery Electrolyte Materials, next Wednesday, March 16.
439 Views 0 References Permalink Categories: Materials Informatics, Trend Watch Tags: biology, catalysis, materials, nanotechnology, high-throughput, alternative-energy, semiconductors, virtual-screening
After simple combustion, and the nuclear option, the relationship between materials and energy is as topical as ever. Taking a new turn in the 21st century the couple have matured into exploring more subtle ways to relate to each other. What am I talking about? Well, there are so many ways in which materials affect energy and energy is affected by materials, i.e. energy generation, storage, conservation and the efficient use of energy. In all of these, insights at the atomistic and quantum level help us to design cleaner energy sources, and find less wasteful ways of using energy. To find out more on how modelling supports the discovery and understanding of new materials for fuel cells and batteries, please check out the Materials Studio 5.0 Webinar Series.  Following the recent webinar on fuel cell catalysts (for which you can still access the recording), we have two more webinars scheduled on the topic:

February 17th, 2pm GMT/6am PST: Atomic-Scale Insights into Materials for Clean Energy. The webinar will be given by Prof Saiful Islam from University of Bath, who is a renowned expert in the field: check out the interviews, podcasts and publications.

March 16th, 3pm GMT/8am PDT:  High-throughput Quantum Chemistry and Virtual Screening for Lithium Ion Battery Electrolyte Materials . George Fitzgerald will include results from a collaboration with Mitsubishi Chemical Inc which was also published in The Journal of Power Sources.
449 Views 0 References Permalink Categories: Materials Informatics, Modeling & Simulation Tags: energy, catalysis, atomic-scale-modeling, materials-studio, quantum-chemistry, fuel-cells, batteries, virtual-screening

Materials Studio Webinar Series Part V: Exploring New Fuel Cell Materials


There is increasing pressure to deliver lighter, more efficient and less expensive materials more frequently and faster than ever before. Fortunately, the integration of Materials Studio applications such as CASTEP and the Pipeline Pilot platform opens a range of possibilities for the discovery of new materials.


The experts at Accelrys have developed a new framework that screens complex systems and properties across numerous materials and applications. This system is currently being applied to fuel cell catalysts to find alternatives to costly materials such as platinum. Dr. Jacob Gavartin and Dr. Gerhard Goldbeck-Wood will discuss this approach and its application in detail during next week’s webinar:


Exploring New Fuel Cell Materials: High Throughput Calculations and Data Analysis with Materials Studio 5.0 and Pipeline Pilot
January 13, 8am PST / 4pm GMT


Register today!

478 Views 0 References Permalink Categories: Materials Informatics Tags: catalysis, pipeline-pilot, materials-studio, fuel-cells

Falling towards MRS

Posted by AccelrysTeam Nov 25, 2009

As we make our way to the MRS Fall Meeting at the John B. Hynes Convention Center in Boston, MA from November 30 to December 4, we find ourselves looking forward to the many wonderful things in store for us; not the least of which is the opportunity to visit such a great city.


We  eagerly anticipate the plenary session on Monday as Andre Geim from the University of Manchester, UK will present “an overview of [his] work on graphene, concentrating on its fascinating electronic and optical properties, and speculating about future applications.”


At the exhibit in booth #508, Accelrys materials modeling experts will showcase the new features and enhancements found in Materials Studio 5.0.


On Wednesday, December 2 at 12:00 pm, Dr. George Fitzgerald of Accelrys will host a luncheon workshop, “Data Pipelining and Workflow Management for Materials Science Applications,” that will demonstrate how to combine materials modeling with workflow management tools to improve productivity. The workshop will present examples in polymers, catalysts, and nanotechnology. To register, please visit:


We hope to see you there!

418 Views 0 References Permalink Categories: Materials Informatics, Modeling & Simulation Tags: catalysis, nanotechnology, atomic-scale-modeling, materials-studio, polymers
Materials Studio Webinar Series: Part II

This Wednesday, join Dr. Agnes Derecskei-Kovacs, Principal Scientist at Millennium Inorganic Chemicals, to hear how her team, consisting of both experimentalists and modelers, helped increase the company’s R&D efficiency in the search for improved catalysts. This live webinar, Catalysis Applications in Industry, will use case studies to illustrate the team’s theoretical and experimental approaches as they are applied to solve real life industrial problems. Agnes will explain how rapid developments in molecular modeling are enabling the enhancement and acceleration of catalyst design at Millennium Inorganic Chemicals.

Don’t miss this webinar on Nov. 11 at 8am PST / 4pm GMT. Register today!

To view upcoming webinars in the series, please visit:
413 Views 0 References Permalink Categories: Materials Informatics, Modeling & Simulation Tags: catalysis, case-studies, materials-studio, webinars
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