November 25th, 2009 by Accelrys Team
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: http://webrsvp.mrs.org/rsvp.aspx?meeting_id=55
We hope to see you there!
November 24th, 2009 by Accelrys Team
Materials Studio Webinar Series Part IV: Spectroscopy Methods in CASTEP
Over the last few weeks we’ve been providing insight into the numerous new functionalities and enhancements included in the latest version of Materials Studio. In our next webinar, Dr. Stewart Clark from the University of Durham and Dr. Keith Refson from the Science and Technology Facilities Council will dive deeper into the spectroscopy methods available in CASTEP. With Materials Studio 5.0, released last month, you can now predict Raman frequencies and intensities for solid-state materials and molecules. Raman is frequently used as a tool for probing the chemistry of in situ experiments. It is valuable since it can characterize both a solid substrate and molecular fragments. The ability to predict Raman spectra for these systems will aid experimentalists in interpreting the spectra and understanding the chemistry of these systems in detail.
Next week’s presenters are part of the CASTEP Developers Group that we have worked very closely with over the years. Read their praises from our own Product Manager, Stephen Todd. In this one-hour webinar they will provide background theory on spectroscopy, demonstrate how to do calculations in CASTEP and share results.
Raman study publication available: Our guest presenters, in collaboration with Accelrys staff, recently completed a study on the Raman spectra functionality in CASTEP. This paper is available for download through the Journal of Physics, free for a limited time. Download the Paper.
Join this team of experts on Dec 2nd at 8am PST / 4pm GMT as they share their insights and methodologies and answer your questions. Don’t miss this webinar: Register today!
November 17th, 2009 by Accelrys Team
Materials Studio Webinar Series: Part III
This week’s webinar will focus on numerous Materials Studio 5.0 modules with enhancements of interest to Polymer Scientists. For example, the Amorphous Cell tool has new functionality such as the “Packing” task that allows you to pack molecules into a cell of any shape, into cells already containing a structure or into isosurfaces, such as the interior of a nanotube, to build complex structured systems. Also, exposure through MaterialsScript enables full automation of polymer workflows. Equally, the new DPD functionality in Mesocite extends the mesoscale modeling functionality to a new series of properties.
Join us on November 18th at 8am PST / 4pm GMT for Materials Studio 5.0: Use Cases for Polymer Scientists and get an in-depth overview of these new tools and example applications. Register today!
To view upcoming webinars in the series, please visit: http://accelrys.com/events/webinars/materials-studio-50.
November 16th, 2009 by Max Petersen, Ph.D.
During my Ph.D. defense I joined untold legions of candidates that had to regurgitate on the same question: “How would life have evolved on a planet were carbon was replaced by silicon?” The depth of knowledge – that silicon and carbon have different number of electrons – might be considered pinnacles of academic higher education, but to make an impact on real world applications you might have to mix things up a bit, like throwing an “…and if there was no oxygen…” into the equation.
The question of “silicon based life” – or semiconductor technology to be mundane – has suffered lately of an acute case of excess oxygen. SiO2, the gate dielectric of choice of our forefathers, is today often nothing more than a pure nuisance. Mechanisms to avoid the toxic effects of oxygen have recently been discussed by researchers at Rutgers, University of Texas, and our very own colleague, Mat Halls. In a Nature Materials article, the authors demonstrate mechanisms for growing ultra-thin nitride layers on Si(111) substrates. These layers act as an effective barrier for oxygen diffusion and therefore avoid formation of SiO2 oxide layers in silicon substrates. For people outside of the field it should be noted that these pesky oxide layers were the showstoppers for many low-k dielectrics efforts which are essential to further device integration.
A schematic of how life without oxygen might have evolved - explanations see text.
Fascinating enough, the growth of these films is initiated by decoration of dihydride stepedges. Mat was able not only to map out the entire reaction pathway using DMol3, but also to compute vibrational frequencies of all intermediates that could directly be linked to the experiments via IR spectroscopy. At low temperatures, these decorations can be stabilized and can provide the starting point for functionalization with potential applications in sensing, electrical and thermal transport, and molecular computing.
The experimental technique used to grow these films is called “atomic layer deposition” in which controlled reactions saturate a substrate with a single species which can then be alternated with other reactions to produce films with unprecedented uniformity and quality. This might sound like a big hoop to jump through just to keep oxygen out of a silicon substrate, but who knows what obstacles scientists struggle with on planets without oxygen, particularly when it comes to developing novel gate dielectrics, such as ZrO, HfO, and Al2O3.
November 13th, 2009 by Robert Walker
Accelrys will be attending the 2009 Chemical and Biological Science and Technology Conference in Dallas TX, November 16 -20.
Two Accelrys posters have been selected to be presented during this conference:
Dr. Nick Reynolds will be presenting a poster on “Applications of nanoscale simulations methods for understanding the structure and mechanisms of chemical sensors.” The poster presentation will be on Wednesday, November 18 and will be part of the “Novel Material Science Approaches for CB Defense”
Nancy Latimer will be presenting a poster on “Using Data Pipelining to Analyze Biological Threats: A Biomarker Case Study.” The poster presentation will be on Wednesday, November 18 and will be part of the “Integrative Informatics, Systems, and Synthetic Biology Approaches for CB Defense”.
As is the research and development for new drug and vaccines continues to be important to the general health of our country, we need to be mindful that there is always the possibility of emergent threats that will require rapid response. September 11, 2001 was a painful reminder of this and since, there has been significant progress made in capability to counter these threats.
Accelrys is proud of its contribution to enabling innovative discovery and will continue to work closely with both commercial and federal agencies to ensure that the Unites States continues to be on leading edge.
November 12th, 2009 by Michael Doyle, PhD
The show was excellent and we saw many people; old friends and new, young users of modeling tools. The level of interest, in a range of approaches, from chemical process development to solar energy and bio mass, point to an exciting future and the opportunities that may occur as we face the challenges of the next decade and beyond.
November 12th, 2009 by George Fitzgerald, PhD
I’ve enjoyed 2 days so far in Nagoya attending the “Theory Meets Industry” conference. There is some amazing work going on by both developers of computational methods and those who apply them. We’ve heard from developers like Bernard Delley and his recent work onTDDFT in DMol3, which will enable excited state calculations and UV spectra. We’ve also heard from Georg Kresse about his recent work on the Random Phase Approximation (RPA),which offers a way to improve not just DFT band gaps but total energies, as well.
There’s been an emphasis in alternative energy from the industrial participants. Applications are really diverse:
- Rradiation damage in reactor containment materials by Christophe Domain of EDF
- Improved solar cells by Royji Asahi of Toyota Central R&D Labs
- Fischer-Tropsch catalysis by Werner Janse van Rensburg of Sasol Technologies
- Hydrogen storage materials by Pascal Raybaud of IFP
This list also reflects the true international spirit of the conference.
I’ve also heard some interesting new approaches to doing calculations fast while not sacrificing accuracy. Gabor Csanyi of Cambridge University presented his Gaussian Approximation Potentials (GAP), an alternative to force fields that spans more of the potential energy surface. And Isao Tanaka of Kyoto University showed how he uses an improved Cluster Expansion method to study phase transitions. Keep your eye on these methods for future developments.
Today I make my own small contribution by presenting my work on high-throughput computation. Look for details on that in a future blog.
November 9th, 2009 by Accelrys Team
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: http://accelrys.com/events/webinars/materials-studio-50.
November 9th, 2009 by Michael Doyle, PhD
Sat here in my seat en-route to the 2009 AICHE meeting, although a weekend flight, I had plenty of time to catch up on the back issues of my journals. So it was with interest I read Derek Lowe’s column on Pharmaceutical production and formulation as well as Anne Thayer’s on sustainable chemical synthesis and Rick Mullins in Process IT. I wonder how these themes of better formulation design, greener synthesis and better reaction solvent use, and linking process chemistry into business decision making will be reflected in the talks over the next 4 days.
The location sounds very exciting and – I am shocked to say after traveling on business to 45 countries, its my first time in Nashville. I am excited and hope to have some excellent discussions with scientists and engineers.
This meeting is a mile stone for those of us in the modeling and simulation area, since we are now releasing Materials Studio 50 which represents over 15 years continuous development and which on a simple PC platform encompasses quantum, atomistic, meso and data scale simulations.
There is as I say above many challenges in chemistry now perhaps more than ever, and I am certain these tools have a growing place in the chemists tool set when facing them and a growing applicability across all areas of science and materials development.
November 5th, 2009 by George Fitzgerald, PhD
What would entice me to spend 12 hours squeezed into a 757? How about terrific sushi, good company, and great science. The 3rd Theory Meets Industry International Workshop will be held November 11-13 in Nagoya, Japan. As you can read on their website:
The purpose of the current workshop is to exchange ideas at the cutting edge of first principles calculations, particularly their application to real-world problems.
Nagoya Castle, built in 1612. Courtesy of Wikipedia, http://en.wikipedia.org/wiki/Nagoya
This is truly a meeting of both developers of modeling applications and industrial practitioners. Rivalries are put aside and scientists discuss what’s being developed and what needs to be developed.
Theoretical chemists such as Bernard Delley (Paul Scherrer Institute) and Georg Kresse (University of Vienna) will be in attendance. And scientists from around the world – quite literally – will present their applications of modeling. The list includes applications to energy harvesting, alloys, Fischer-Tropsch catalysis, and oxide semiconductors – to name just a few. For a complete list download the programme.
Stay tuned for more info. In so far as jetlag allows, I’ll post updates by blog and twitter during the meeting.
では、また (See you)
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