Webinar Series: Materials Science

Discover how to streamline your innovation cycle and drive better, faster results with Materials modeling and simulation for Nanotechnology.

It is in the nature of nano materials – they are non-linear and their properties do not reflect those of the bulk substances. In fact, their interactions can provide access to new chemistry and catalytic reactions that could not be performed at the bulk scale. Materials Studio has a number of modules specifically designed and optimized for dealing with Nano scale systems. These range from nano and amorphous material builders through to the more extensive quantum mechanical tools such as CASTEP and DMOL. In this webinar, a number of examples will be presented of leading edge science from the atomistic, quantum and meso scale areas.

Do notebooks in your lab look like Kindergarten art projects? Imagine if your scientists could eliminate printing, cutting, and pasting into lab notebooks. They could collaborate by sharing experiments instantly across labs. Your intellectual property would be protected and organized. Attend this intro to Electronic Lab Notebooks webinar – you’ll be surprised how quick and easy it is to get started.

See a live demonstration of the Contur Electronic Lab Notebook and discover how to:

• Search your lab notebooks just as you would a word document
• Collaborate by sharing experiments instantly with coworkers in another lab
• Protect your intellectual property and be first to file
• Avoid re-invention and repeat experimentation

Materials Studio is now integrated with Accelrys’ open, scalable, and scientifically aware platform, making it the industry’s most compelling value in materials modeling and simulation. Discover how to encapsulate and automate best practices in reusable “protocols” using Pipeline Pilot, then deploy computational science to the global enterprise through the Accelrys Enterprise Platform.

Learn how to:

• Link multiple methods, algorithms, differing scientific approaches, and data sources - from public domain to corporate, institute or private sources
• Automate standard procedures or property calculations
• Research environmental fate and degradation impact of molecules or polymers you're designing
• Use diverse algorithms which can become self-documenting

Did you know semiconductor memory dates back to the 1960's UNIVAC? It held 262,144 words of eight-ported main memory. Today, as scaling of elementary semiconductor devices in the Integrated Circuits approaches its fundamental limits, novel approaches are being sought that involve integration of new materials, new processes and new device design.

Over the years materials modeling had played a pivotal role in understanding fundamentals of semiconductors physics. However, substantial code and computer developments over the last two decades resulted in qualitative increase of the accuracy, size, and robustness of atomistic calculations leading to an increasingly high impact in more specific engineering applications. In this webinar we'll discuss the place of materials modeling in the semiconductor industry with specific examples in processing, reliability and metrology aspects of metal-oxide-semiconductor (MOS) advanced gate stack engineering.

Materials Studio 6.1 now includes Pipeline Pilot and the Accelrys Enterprise Platform!* Extend computational materials science to your entire enterprise.

Learn about the enhancements Materials Studio 6.1 delivers:

Improved performance & accuracy for Quantum and Classical Tools

• Large scale calculations are faster, more stable
• Improved properties prediction for catalysts, batteries, and semiconductors

Increased range of materials for unique DFTB+ module

• Bridges quantum accuracy with classical speed to enable simulations that were previously impractical
• Now easier to use, and applicable to more material types

* Academic Customers: Pipeline Pilot and the Accelrys Enterprise Platform are NOT included with the release of Materials Studio 6.1 for Academics

Research suggests that at least 20% of all product innovation is based on the introduction of new and innovative materials. The performance and properties of composites, alloys, polymers, glass, and every other material is governed by molecular structures and interactions – yet few engineers recognize how they can improve materials performance by manipulating and adjusting matter at the atomistic level.

This webinar will explore the application of modeling and simulation to evaluate and improve the mechanical, thermal, electrical, and other properties of materials.

You’ll learn about:

• Overview of quantum, atomistic, and mesoscale methods for materials modeling
• Evaluating mechanical, electrical, and thermal properties of engineering materials using modeling
• Use of "virtual screening" methods to explore a materials design space and guide experimentation
• Automating calculations
• Storing, documenting, and re-using simulation results

Spectral analysis, whether Raman, infra-red, UV-visible, NMR, or X-ray - is widely used in the characterization and analysis of materials and chemicals. Spectra allow us to verify that we have made the material we intended to; they enable us to assess the purity of materials we have synthesized; and spectra help us to understand the ingredients and performance of formulations. Spectral analysis is an important tool for companies who rely on materials innovation to differentiate themselves, but working with and interpreting spectral data can be complex and tedious.

This webinar will explore the application of modeling and simulation to working with and understanding spectral data.

You’ll learn about:

• Automating spectral data manipulation (e.g. background subtraction & peak identification)
• Structure prediction from experimental data
• Predicting spectra for a series of alternative molecules
• Identifying materials in complex reactions
• Combining experimental and predicted spectra

Combining ingredients to create better products and materials has been a discipline that required its own mix of art, science, experience, and knowledge. Cosmetics, foods, flavorants, chemicals, drugs, paints, adhesives and many more of the products we rely upon as both consumers and manufacturers rely on formulation stability, manufacturability, solubility, breakdown, and overall performance. But, with almost infinite combinations of ingredients and recipes it is a daunting task for the formulator to optimize formulated products.

This webinar will explore the application of modeling and simulation to improve the efficiency and effectiveness of formulations science.

You’ll learn about:

• Evaluating miscibility
• Evaluating reactivity and energy of reactions
• Analytical characterization of formulations
• Automating calculations
• Storing, documenting, and re-using simulation results

Materials are at the core of every product, and their ability to last in real-world applications is governed by chemical reactions with their environment and other materials. Chemical reactions govern the complete lifecycle of materials from production to disposal, and are the root cause of materials breakdown in every case. Yet the reasons why these reactions take place and how they affect the performance of materials are often misunderstood.

This webinar will explore reactions as the mechanism of material degradation in process and production chemistry and show how modeling and simulation can help scientists and engineers to understand and predict materials performance in their true application environments.

You’ll learn about:

• Evaluating reaction energy
• Determining thermodynamic balance
• Predicting heat capacity, spectral characteristics, and other properties
• Automating calculations
• Storing, documenting, and re-using simulation results

From Idea to Reality… How Molecular Modeling & Simulation Guided the Development of Graphene from the Nobel Prize to Industrial Applications

Graphene began as a theoretical "model system" of a material that allowed investigation of properties for its carbon-based relatives including graphite and carbon nano-tubes.  In winning the Nobel Prize in Physics in 2010, Andre Geim and Konstantin Novoselov showed that graphene itself had the potential to outperform traditional materials in a wide range of applications.  Producing graphene in higher volume manufacturing environments represents the next challenge in bringing this exciting material to market in next generation touch screens, transistors, solar cells, and other products.

This webinar will show how theory, modeling and simulations helped to design experiments that confirmed theoretical predictions and accelerated graphene's development, and how it can be used now to investigate the effect of defects and impurities on the properties of graphene produced in real manufacturing environments.  Register today so you can discover how the lessons learned in developing graphene can be applied to improving the properties and performance of any material.

Most companies rely on product innovation to obtain competitive advantage, yet there is no clear roadmap that ensures R&D investments consistently lead to timely new product introduction.
Research projects are often based more on personal interest than on market opportunity; experimental methods are inconsistent; and the data that costs so much to obtain is often never consulted again.

This webinar explores the characteristics and traits of consistently innovative companies, and demonstrates a maturity model that can be employed to assess and improve the alignment of people, processes, tools, and data in the R&D organization to achieve a sustainable innovation process.

Attend this live webcast and pose your critical questions to the panel of experts during the live Q&A session during the broadcast.

This webinar will cover the catalysis and refinery parts of the integrated process. Drs. Peter Wolohan and Michael Doyle will address the use of informatics and modeling and simulation methods in the areas of catalysts development, design, mechanistic understanding and process optimization across different feedstock. This is especially important as in many cases, due to the nature of the catalytic process, the observables are not the transitory but key stages of the process. Modeling and simulation, in conjunction with informatics tools, can enable higher productivity and more efficient research especially in the development of novel and new or green catalytic systems and products in the petrochemical area.

Energy storage & conversion materials are a hot topic. Chemistry and materials science are playing a leading role in developing more powerful and long-lasting batteries, solar panels, fuel cells, biologically derived fuels, and other energy-related technology to power an increasingly crowded planet. It's also an imperative to reduce emissions and process by-products for environmental sustainability, while simultaneously managing costs. This webcast will cover the application of computational methods to developing innovative materials for energy production, storage, and conversion.

Join Dr. George Fitzgerald, Ph.D., Lead Scientist at Accelrys to learn:

• How virtual screening can be used to develop improved batteries, fuel cells, and biofuels
• How informatics and workflow management complement molecular modeling in alternative energy research
• How high-throughput computation can accelerate the pace of materials discovery

Materials Studio is a complete modeling and simulation environment designed to allow researchers in materials science and chemistry to predict and understand the relationships of a material’s atomic and molecular structure with its properties and behavior. Using Materials Studio, researchers in many industries are engineering better performing materials of all types, including pharmaceuticals, catalysts, polymers and composites, metals and alloys, batteries and fuel cells, and more.

Materials Studio 6.0 introduces a host of new capabilities that enhance the ability of materials scientists to predict properties and perform virtual screening of candidate material variations. Join Dr. Stephen Todd of Accelrys as he talks about the new product capabilities included in the upcoming release of Materials Studio 6.0. Materials Studio 6.0 will be generally available in late December 2011. Benefits of the new release capabilities include:

• Faster & more accurate property prediction for metals, organics, rare earth & magnetic materials
•  Wider range of properties prediction for salts, crystals, polymers, metal oxides, electronics & semiconductor materials
• Improved graphics performance for better user experience
• Introduction of new DFTB+ module that combines the accuracy of quantum methods with the speed of atomistic methodologies to enable the study of larger, more realistic structures

Nanotechnology and nanomaterials are hot topics in materials science. Simply defined, nanotechnology is the study of manipulating matter on an atomic and molecular scale to develop materials, devices and other structures at a scale of 1 to 100 nanometers.   A recent European Seventh Framework Programme (FP7) project called “NanoInterface” evaluated the use of modeling and simulation, in conjunction with experimental data, to understand interfacial behaviour of metal-oxide-polymer interfaces for nanoelectronic devices. Accelrys participated in this project with a view to developing tools for simulating the interfacial properties, properties of the bulk network polymer, storing the data and deploying the tools through a simplified web interface. In this presentation, Dr. Stephen Todd of Accelrys will talk about the work done to support this project and demonstrate the resulting simplified interface and associated reporting tools. 

Topics Covered/What Participants Will Learn:

• How modeling and simulation methods and procedures can be easily deployed to non-experts
• How scientists can use computational science in the development of nanomaterials and devices today

Recent advances in simulation technology that support even more advanced nanomaterials modeling

The demands on research and development in formulations science are relentless - get to market quickly, improve product quality, increase environmental-friendliness, and at the same time create formulations that scale from the lab to commercial manufacturing without a hitch.  Formulation scientists have "hit the wall" with traditional LIMS and informatics systems, and are increasingly looking for ways to bring together all aspects of experimentation into a single formulations system that helps them to do it all.

Attend this second webcast in the series of Formulation Science to see EKB in action to address real-world formulations challenges.  Dr. Michael Doyle, Principal Scientist and Director of Product Marketing at Accelrys will demonstrate EKB in the context of the challenges faced every day by formulations scientists and answer questions from the audience.

The Experiment Knowledge Base (EKB) by Accelrys is a Packaged Professional Services solution designed to guide materials experimentation by allowing users to intelligently plan, execute, analyze and manage experiments. EKB also extracts, transforms and loads data from previous experiments and other systems, thereby making laboratories more productive, more effective in developing innovative materials and more sustainable both environmentally and economically.

Join Accelrys and guest speaker Kimberly Knickle, Practice Director, IDC Manufacturing Insights, as she examines the issue of Sustainable Manufacturing and its impact on Research and Development. Kimberly and Accelrys Sr. Director Ted Pawela will highlight current sustainability issues and trends affecting chemists, materials scientists and R&D managers, including:

• The impact of environmental concerns on business, IT and R&D technology
• The connection between financial and environmental sustainability
• A status check on the progress manufacturers have made in greening their products and processes
• An examination of how leading manufacturers are using sustainability to drive cost savings, efficiency improvements, innovation, and business opportunities

Join us as we take a look into the Automotive Industry and how Molecular  modeling and informatics tools are aiding in the research and development of new and renewable automotive materials.

The best companies are driven by new ideas and the automotive industry is no exception. Auto makers are beginning to think like tech companies in that keeping up with customer demands requires constant innovation. It is now well accepted that computer modeling and simulation at multi-scale levels offers substantial opportunities for scientific and engineering breakthroughs that cannot otherwise be realized using laboratory experiments, observations, or statistical data analysis alone.

In this webinar, we will discuss how molecular modeling and simulation is becoming an indispensable tool in the arsenal needed to address many energy, sustainability and environmental problems that auto makers and companies across all industries face. Learn how understanding the molecular processes in next-generation fuel cells and battery technologies will play an important role in the design of new approaches for future alternative energy production and use. We’ll also discuss cutting-edge modeling and simulation methods and how they’re addressing scientific questions relevant to dynamic and reactive chemical processes such as catalysis, hydrogen storage and materials performance enhancements.   

Sustainability gets plenty of buzz today from the boardroom to the business journals - but what does it mean to chemists and materials scientists? Register for this on-demand webinar which provides a practical guide to the scientific challenges of sustainability and proposes tangible approaches to overcoming those challenges, covering topics such as Energy Science, Green Chemistry, Molecular Science and Sustainable Laboratory Operations.

In this webinar Accelrys Principle Scientist, Stephen Todd, discusses Modeling and Informatics tools and how they aid in the manufacturing development of pharmaceutical materials while offering the potential to directly improve the drug development process. Learn about the benefits of Modeling & Informatics for:

• Increased knowledge of drug materials to increase confidence in drug performance and reduce overall development risk
• Streamlining of pharmaceutical formulation and development efforts by early characterization of drug materials to avoid potential pitfalls and dead ends
• Early insights into likely stability of specific drug forms supporting selection of preferred formulations in development
• Leveraging available experimental data to better understand the drug at the molecular level and provide tangible opportunities to anticipate drug behavior and interactions, including understanding of the potential impact of material variability on manufacturing development efforts.

Discover how to streamline your innovation cycle and drive better, faster results with Materials modeling and simulation for Nanotechnology. This webinar will focus on how Materials Studio is a comprehensive nano materials modeling and simulation application designed for scientists in materials R&D. 

It is in the nature of nano materials, that they are non-linear and that their properties do not reflect those of the bulk substances. In fact, their interactions can provide access to new chemistry and catalytic reactions that could not be performed at the bulk scale. Materials Studio has a number of modules specifically designed and optimized for dealing with Nano scale systems. These range from nano and amorphous material builders through to the more extensive quantum mechanical tools such as CASTEP and DMOL. These capabilities will be illustrated by reference to a number of examples that are being studied using this technology. In this webinar you will learn:

• How to design systems faster and with more flexibility using the MS builder tools
• Analyze systems intrinsic and extrinsic behavior using the state of the art MS simulation tools
• Investigate the statistical significance of models and effects using the MS QSAR tools

Investigating Optical Properties with Materials Studio 5.5

Density functional theory (DFT) provides a widely used universal framework for calculating electronic properties. This method is often to simulate analytical instruments like IR, Raman, and NMR in order to assist in the identification of unknows or in the unambiguous assignment of spectral peaks. Materials Studio 5.5 extends this to optical spectra of molecules with the implementation of Time-Dependent DFT (TDDFT) in DMol3. The inherent speed of DMol3 makes it possible to predict optical spectra for molecules with even 100s of atoms in reasonable amount of CPU time.

The implementation uses the adiabatic local exchange functional approximation (ALDA) to predict UV/visible spectra, frequency-dependent polarizabilities, and hyperpolarizabilities. Various approximations to ALDA have also been introduced to provide users with tradeoffs between speed and accuracy.

The webinar will include a brief overview of the TDDFT method with focus on the implementation in DMol3. Results for a variety of molecular systems will be presented with a comparison of the various TDDFT approximations, results, and CPU requirements.

Femtosecond laser pulse induced structural changes in silica glass and their role in changing the refractive index of the glass have been investigated using ab initio molecular dynamics simulation. Femtosecond laser irradiation was simulated by raising the electron temperature to 25000 K and allowing the system (72 atom cell) to evolve freely for 300 fs. During the irradiation the average nearest-neighbor Si-O, Si-Si and O-O distances increase due to the weakening of bonds resulting from the thermalization of electrons. Diffusion of Si and O gives rise to a structure with 2- and 3-coordinated Si atoms in addition to non-bridging oxygens. These structural changes are almost completely recovered during post-irradiation evolution of the glass structure. However, there are persistent changes that involve the formation of three-coordinated Si atoms and non-bridging oxygens that correspond to the paramagnetic defect species of Si E' centers and non-bridging oxygen hole centers, respectively. These defects introduce energy levels within the band gap of silica glass giving rise to optical absorptions that increase the refractive index through a Kramers-Kronig mechanism..

Transient absorption in silica is thought to be due to the formation of a new SiH species (SiH*, Smith et al., Appl. Optics, v. 39, 5778). A model to explain the results involves the reaction of H2 to produce a three coordinated oxygen (SiOHSi) and a 5-coordinated Si, with four Si-O bonds and one Si-H bond. This model predicts activation energies of H2 reaction similar to experimental values and also predicts the correct trends in the changes of absorption and Raman spectra upon irradiation.

Learn about the latest version of Materials Studio, our high performance modeling and simulation software platform for chemicals and materials research. Materials Studio 5.5 enables scientists to explore design space more efficiently and effectively, in applications from alternative energy and opto-electronics to pharmaceutical development.

Materials Studio 5.5 highlights include:

• Improve experimentation efficiency with more, accurate predictions including non-linear properties
• Reduce project time with faster methods for screening of materials and automation of tasks
• Save time analyzing and communicating results with new visualization features

Early uses of the Materials Studio Collection have already demonstrated the value of the solution for more rapid materials discovery and optimization. Join us to hear successful project results from Johnson Matthey.

Replacing the commonly used Platinum catalysts in fuel cell applications to save costs while still meeting tough requirements regarding activity and stability presents a serious challenge.

Atomistic modeling techniques have been demonstrated to provide useful information, rationalizing catalyst behavior, but have rarely been used as a predictive tool for materials optimization, complimentary to materials experimentation, which would save resources and shorten development-to-product cycles.

Towards this goal, an integrated high-throughput calculation, analysis and decision support framework has been developed. The system is based on Pipeline Pilot with the Materials Studio Collection. It combines detailed information of the atomic and electronic structure of specific compounds with the ability to scan through a large number of material combinations. In this webinar, we will discuss project results including the observed structure – activity relationships and the applicability of various descriptors for high throughput screening of catalysts, as well as the various benefits regarding productivity and collaboration across simulation and experiment.

The Materials Studio Collection for Pipeline Pilot (MSC) is a new software solution that provides sophisticated predictive analytics for materials properties, which can be captured and automated as part of more complex workflows for exploration of materials behavior.
Join this webinar to learn more about the impact of modeling on the R&D process and how the Materials Studio Collection can help you reduce your workload and increase productivity by:

• Creating multi-step workflows with easy graphical programming
• Accelerating throughput by automating calculations and utilizing new parallel processing options
• Generating reports including interactive visualization of materials
• Deploying essential functions as web-based applications across the organization

Polymorphic form selection and form characterization are key activities in pharmaceutical development. They play a vital role in supporting regulatory approval, IP protection, as well as scale-up aspects such as manufacturability, shelf life, bioavailability and solubility. For example, recently co-crystal design has received an enormous amount of attention as a potential route to overcome solubilities issues present in many modern APIs. This webinar will review how modeling and simulations can supplement experimental research in pharmaceutical development by means of virtual polymorph screening techniques, prediction of crystal habits, and computational analysis of PXRD data.

MaterialsScript is the automation language for Materials Studio, Accelrys' comprehensive materials modeling and simulation suite of applications. You can use MaterialsScript to run many of the operations of Materials Visualizer and control several Materials Studio modules. Using MaterialsScript you can automate repetitive and complex tasks, and build up workflows to predict properties that were previously inaccessible.

Following a brief introduction to MaterialsScript, we will give an overview of some of the scripts posted on the Accelrys Community forum, including an in-depth examination of a MaterialsScript designed to automate mesoscale calculations.

The use of virtual structure libraries for computational screening to identify lead systems for further investigation has become a standard approach in drug discovery. Transferring this paradigm to challenges in material science is a recent possibility due to advances in the speed of computational resources and the efficiency and stability of materials modeling packages. This makes it possible for individual calculation steps to be executed in sequence comprising a high-throughput quantum chemistry workflow, in which material systems of varying structure and composition are analyzed in an automated fashion with the results collected in a growing data record. This record can then be sorted and mined to identify lead candidates and establish critical structure-property limits within a given chemical design space. To-date, only a small number of studies have been reported in which quantum chemical calculations are used in a high-throughput fashion to compute properties and screen for optimal materials solutions. However, with time, high-throughput computational screening will become central to advanced materials research.

In this presentation, the use of high-throughput quantum chemistry to analyze and screen a materials structure library is demonstrated for Li-Ion battery additives based on ethylene carbonate (EC).

Fundamental advances in materials for energy conversion and storage are crucial in addressing the global challenge of cleaner energy sources. This webinar will discuss the valuable role that modern computational techniques play in providing deeper fundamental insight into materials for fuel cells and rechargeable batteries. Examples will be provided on topical materials and key fundamental properties will be examined, including mechanisms of ion migration, dopant defect association, and surface structures and crystal morphologies.

Our speaker, Professor Saiful Islam, is a Professor of Computational Materials Chemistry at the University of Bath. In 2008 he was awarded the Francis Bacon Medal – Fuel Cell Science award from the Royal Society of Chemistry. Learn more about Professor Islam at: http://people.bath.ac.uk/msi20/

The integration of Materials Studio applications such as CASTEP and the Pipeline Pilot platform opens a range of new possibilities for the discovery of new materials. Using Pipeline Pilot, it is possible to automate routine calculations; create web-based services to perform calculations; and integrate CASTEP calculations into large, complex workflows, where DFT is just one part of the solution. This approach will be discussed in detail and illustrated with an application of improved fuel cell oxidation catalysts.

With a focus on performance and property prediction, Materials Studio 5.0 gives a unique opportunity to shorten your time to solution. This webinar will highlight the new functionality in the following areas:

• Quantum mechanics - new CASTEP property prediction and new ONETEP performance improvements
• Classical simulations - performance improvements with new parallel Forcite and Mesocite and brand new Amorphous Cell with improved functionality and flexibility
• Advances in Nanotechnology Consortium tools
• Materials Studio on Pipeline Pilot