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Webinar Series: Materials Science

In this webinar series, you’ll learn how innovation in materials science leads to better performing, longer lasting, more efficient and more environmentally friendly products for companies in diverse industries including Consumer Packaged Goods, Oil & Gas, Chemicals, Pharmaceuticals, Automotive, and Aerospace.

Webinars will continue to be added to this series, please check back often.

On-Demand Webinars

Title and Speaker (click to view abstract)

New Tools for Simulating Electron Transport in Materials Studio 7.0
Presented by Martin Persson, PhD and Johan Carlsson, PhD

Nano-electronics is a growing field, with applications beyond the traditional electronic devices companies and into the chemicals industry. Materials Studio 7.0 includes new functionality to enable the simulation of electron transport in molecular electronic devices.

In this webinar, Dr. Martin Persson will discuss some of the theory and implementation of the new electron transport task in the DFTB+ module. Dr. Johan Carlsson will then discuss the applications of electron transport, showing several example calculations.

 Watch Now

 

What's New in Accelrys Notebook 5.0

Join Mats Kihlen, Director of Product Management at Accelrys, as he reviews and demonstrates the latest functionality in Accelrys Notebook 5.0. Accelrys Notebook now includes integration and extensibility with the Accelrys Enterprise Platform and Pipeline Pilot, Accelrys’ best-in-class protocol authoring and data analysis tool. This powerful combination enables integration of the Accelrys Notebook with your own instruments and data sources and provides rich capabilities for scientific analytics, visualization, and automated report generation. Also, learn about:

  • Web Client Chemical Reaction Search
  • New Accelrys Notebook Plug-In
  • Rest API functionality
  • Enhancements to Microsoft Windows and Web Client
  • And More

 Watch Now

 

Accelrys Notebook Helps Science-Driven Organizations Transition to Digital Labs

Join Mats Kihlen, Director of Product Management at Accelrys and Tom Bentz, Senior Product Marketing at Accelrys, as they show you how Accelrys helps transition to digital labs with easy configuration, fast adoption and improved productivity. Additionally, learn how Accelrys Notebook includes integration and extensibility with the Accelrys Enterprise Platform and Pipeline Pilot, Accelrys’ best-in-class protocol authoring and data analysis tool. This powerful combination enables integration of the Accelrys Notebook with your own instruments and data sources and provides rich capabilities for scientific analytics, visualization, and automated report generation.

 Watch Now

 

Goodbye, Paper, Scissors & Glue. Hello, Electronic Lab Notebook.

Andrew Mott, Accelrys

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 Accelrys 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

 Watch Now

 

What's New in Materials Studio 7.0: "More Science. More Applications. More People."
Presented by Stephen Todd, Ph.D., Senior Product Manager, Materials Studio , Accelrys

With new features and user enhancements, Materials Studio 7.0 extends its leadership in modeling and simulation software as the easiest to use and most complete software for materials innovation.

Learn how new capabilities in solubility property prediction, force field enhancements, performance and visualization enhancements and prediction of electron transport properties will enable modelers to do more.

 Watch Now

 

Solving the Mystery of Hurricane Katrina: Materials Science Clues
Hosted by R&D Magazine

Presented by Michael Doyle, Ph.D., Principal Scientist, Accelrys

As a follow up to our latest webinar about materials modeling and simulation in the F&B industries, Dr. Michael Doyle will discuss how modeling and simulation can be used to investigate and avoid dramatic product and system failures through examples including New Orleans’ flood walls and levees. Was the concrete poured correctly, was the coating applied correctly to protect the levee, were there corrosion products in the lubricants? This case illustrates how the mysteries of how formulated and engineered products fail in use or due to the environment are “grand challenges” for science and engineering.

 Watch Now

 

3 Ways Computational Chemistry Prevents Your Halloween "Treats" from Becoming "Tricks"

Dr. George Fitzgerald, Advisory Field Application Scientist, Accelrys

This year, every kid in America will be going from house to house hoping for fresh & delicious snacks. But how do chemists make treats that not only tempt the taste buds, but ensure that their products don’t become scary Halloween science projects in the weeks to come?

This webcast will showcase three case studies to demonstrate how these technologies are being using in the food and beverage industry, and preventing “treats” from becoming “tricks”

  • Chocolate bloom – predicting the long-term thermal stability of fatty acid crystals
  • Odorant discovery – using molecular similarity to identify new odorants and flavors
  • Beverage formulation – using predictive analytics to formulate healthier beverages

 Watch Now

 

Electronic Lab Notebooks in the "First to File" Era: What Every R&D Organization Needs to Know
Hosted by R&D Magazine

Colin Sandercock, Partner at Perkins Coie LLP
Ted Pawela, Senior Director, Product Marketing - Accelrys

The Leahy-Smith America Invents Act, of 2011, better known as just “the AIA,” fundamentally changed the U.S. patent laws. On March 16, 2013, longstanding U.S. laws granting patent rights to “the first-to-invent” were largely replaced by laws granting patent rights to “the first-inventor-to-file” a patent application. As a result, questions have arisen concerning the wisdom and/or necessity of maintaining laboratory notebooks, including electronic laboratory notebooks (“ELNs”), in a post-AIA world. The presentation will explore the legal pros and cons of employing ELNs for research after March 16, 2013, and address several topics through examples, including:

  • Potential uses for ELNs under the AIA
  • Using electronic record in the Patent Office and U.S. Courts
  • Creating legally admissible and reliable ELN record
  • General considerations in selecting, designing, and implementing ELN systems, policies and procedures

Who should attend:

  • Lab Managers
  • Scientists
  • R&D Managers, Directors, Executives
  • IT Managers, Directors, Executives

 Watch Now

 

An Introduction to Materials Studio
Hosted by the National Nanotechnology Infrastructure Network (NNIN) at the
University of Michigan

Michael Doyle, Ph.D., Director of Product Marketing & Principal Scientist, Accelrys

Materials Studio makes it easy to create and study molecular structures, lattices, surfaces, meso-scale structures and to exploiting stunning graphics capabilities to present your results. The solution draws on well-validated and widely applied simulation methods including quantum mechanics, molecular mechanics, meso-scale modeling, analytical instrument simulation, and statistical correlations in to one easy-to-use modeling environment. These techniques are supported by structure-building and visualization capabilities and tools to analyze and present scientific data. This webcast will cover the basics of how to build structures within the materials studio environment, perform initial calculations, submit batch jobs and move models and structures from the atomistic to quantum and meso-scale regimes.

 Watch Now

Was kostet Sie die Datenjagd im Labor? Entdecken Sie wie Daten extrahiert und in Wissen verwandelt werden.
Frank Schaffer, Principal Field Application Scientist

Weshalb traditionelle Labor Informations Management Systeme Wissenschaftler und ihre Unternehmen nur bedingt unterstützen

  • 5 Hauptfunktionalitäten, die Effizenz und Effektiviät in Forschung und Entwicklung steigern
  • Daten bereits durchgeführter Experimente finden und als Wissensquelle nutzen
  • Übersicht und Kontrolle über wissenschaftliche Ressourcen
  • Integration heterogener Systeme zur Steigerung der Effizienz in Forschung und Entwicklung

The Accelrys Experiment Knowledge Base:
Ein völlig neuer Ansatz für die Laborinformatik 

 Watch Now

Are "Data Safaris" Costing Your Lab? Discover How to Easily Find and Use Past Experiment Data

Research & Development organizations are challenged today with delivering more consistent product innovation, while simultaneously becoming faster and more efficient – the ongoing quest to "do more, with less". However many of the legacy R&D lab systems in place today are outdated, and fail in supporting the needs of scientists and their companies.

Traditional laboratory information management systems (LIMS) and laboratory execution systems (LES) fail to support the need to leverage scientific data to inform business decisions; they are failing to increase the efficiency of experimentation in R&D; and they are failing to improve the pace and consistency of innovation delivered by R&D.

Attend this webcast and learn about the following issues:

  • Why legacy laboratory information systems fail in supporting needs of scientists and their companies
  • 5 key capabilities to improve efficiency and effectiveness of R&D through experimentation
  • Finding & analyzing data from past experiments as a source of learning & knowledge
  • Gaining control and insight over scientific resources
  • Integrating heterogeneous systems to improve R&D efficiency

The Accelrys Experiment Knowledge Base:
A Completely New Approach to Lab Informatics

 Watch Now

Electronic Lab Notebooks in the “First to File” Era: What Every R&D Organization Needs to Know
Hosted by C&EN

Colin Sandercock, Partner at Perkins Coie LLP
Ted Pawela, Senior Director, Product Marketing - Accelrys

The Leahy-Smith America Invents Act, of 2011, better known as just “the AIA,” fundamentally changed the U.S. patent laws. On March 16, 2013, longstanding U.S. laws granting patent rights to “the first-to-invent” were largely replaced by laws granting patent rights to “the first-inventor-to-file” a patent application. As a result, questions have arisen concerning the wisdom and/or necessity of maintaining laboratory notebooks, including electronic laboratory notebooks (“ELNs”), in a post-AIA world. The presentation will explore the legal pros and cons of employing ELNs for research after March 16, 2013, and address several topics through examples, including:

  • Potential uses for ELNs under the AIA
  • Using electronic record in the Patent Office and U.S. Courts
  • Creating legally admissible and reliable ELN records
  • General considerations in selecting, designing, and implementing ELN systems, policies and procedures

 Watch Now

Materials Modeling and Simulation for Nanotechnology
Michael Doyle, PhD at Accelrys

Hosted by the National Nanotechnology Infrastructure Network (NNIN) at the University of Michigan

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.

 Watch Now

Unleash the Power of Materials Studio 6.1

Michael Doyle, Ph.D., Director of Product Marketing & Principal Scientist, Accelrys

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

 Watch Now

 

Materials Modeling for Microelectronics

Dr. Jacob Gavartin, Lead Scientist, Accelrys

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.

 Watch Now

 

What's New in Materials Studio 6.1

Dr. Stephen Todd, Senior Product Manager, Accelrys

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

 Watch Now

 

Engineering New Materials with Nano-Science

Dr. Nick Reynolds, Director – Modelling and Simulation, Accelrys.

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

 Watch Now

 

Characterizing and Analyzing Materials
with Spectra


Dr. Johan M. Carlsson, Field Application Scientist, Accelrys

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

 Watch Now

 

New Approaches in Formulation Chemistry

Dr. Stephen Todd, Senior Product Manager, Accelrys

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

 Watch Now

 

The How and Why of Materials Degradation

Dr. Jacob Gavartin, Lead Scientist, Accelrys

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

 Watch Now

 

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

Dr. Johan M. Carlsson, Field Application Scientist, Accelrys

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.

 Watch Now

 

Scientific Computing Webinars Presents: Achieving Consistent Innovation: Road map to a Sustainable Process

Ted Pawela, Sr. Director Product Marketing, Accelrys

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.

 Watch Now

 

R&D Magazine Webinars Presents: Informatics and Modeling and Simulation Methods for the Petrochemical Enterprise

Michael Doyle, Ph.D., Director of Product Marketing & Principal Scientist, Accelrys
Peter Wolohan, Ph.D., Senior Scientist, Accelrys

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.

 Watch Now

 

C&EN Webinars Presents: Materials Science & Chemistry for Alternative Energy Applications

Ted Pawela, Senior Director, Accelrys
George Fitzgerald Ph.D., Lead Scientist, Accelrys

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

 Watch Now

 

What’s New in Materials Studio 6.0

Dr. Stephen Todd, Sr. Product Manager, Accelrys

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

 Watch Now

 

C&EN Webinars Presents: Application of Modeling and Simulation to Nanotechnology

Ted Pawela, Senior Director, Accelrys

Stephen Todd Ph.D., Senior Product Manager, Accelrys

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

 Watch Now

 

Demonstration of the Accelrys Experiment Knowledge Base (EKB) in Formulations Science

Michael Doyle, Principal Scientist & Director of Product Marketing, Accelrys

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.

 Watch Now

 

Sustainable Research & Development

Kimberly Knickle, Practice Director, IDC Manufacturing Insights

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

 Watch Now

Materials Modeling & Simulation
for Automotive Research & Development

Lalitha Subramanian
Fellow and Sr. Director, Global Scientific Services

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.   

 Watch Now

Sustainability: A Definition & Roadmap for Chemistry & Materials Science

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.

 Watch Now

Materials Modeling & Simulation for Pharmaceutical Development

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.
 Watch Now

Materials Studio Webinar: Materials Modeling and Simulation for Nanotechnology

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
 Watch Now

Investigating Optical Properties with Materials Studio 5.5
Dr. George Fitzgerald, Lead Scientist, Accelrys

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.

 Watch Now

Simulation of Laser Induced Modification of Vitreous Silica
Jim Dickinson, Corning

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.

 Watch Now

What's New in Materials Studio 5.5
Dr. Stephen Todd, Senior Product Manager, Accelrys

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
 Watch Now

Customer Case Study: Fuel Cell Catalyst Discovery with the Materials Studio Collection
Speaker: Dr Misbah Sarwar, Research Scientist, Johnson Matthey

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.
Watch Now

Introducing the Materials Studio Collection
Speaker: Dr Stephen Todd, Senior Product Manager, Accelrys

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
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Materials Modeling in Pharmaceutical Development
Speaker: Gerhard Goldbeck, Ph.D., Director, Materials Studio Marketing, Accelrys

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.

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Workflow Automation Using MaterialsScripts
Speaker: Stephen Todd, Ph.D., Senior Product Manager, Accelrys

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.

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High-throughput Quantum Chemistry and Virtual Screening for Lithium Ion Battery Electrolyte Materials
George Fitzgerald, Ph.D., Sr. Marketing Manager, Accelrys

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).

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Atomic-Scale Insights Into Materials for Clean Energy
Professor Saiful Islam, Department of Chemistry, University of Bath

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/

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Exploring New Fuel Cell Materials: High Throughput Calculations and Data Analysis with Materials Studio 5.0 and Pipeline Pilot
Dr. Jacob Gavartin, Senior Scientist, Accelrys
Dr. Gerhard Goldbeck-Wood, Director, Materials Studio Marketing, Accelrys

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.

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Materials Studio 5.0: Spectroscopy methods in CASTEP
Dr. Stewart Clark, Department of Physics, University of Durham
Dr. Keith Refson, Computational Scientist, Science & Technology Facilities Council
Dr. Victor Milman, Senior Fellow, Accelrys

CASTEP simulates the properties of solids, interfaces, and surfaces for a wide range of materials including ceramics, semiconductors, and metals using plane-wave density functional theory. In particular, CASTEP can be used to predict certain types of spectroscopy, including core level spectroscopy (e.g. EELS), and with Materials Studio 5.0 also Raman 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. Interpretation of the spectra though is sometimes ambiguous. 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.

An overview of spectroscopy methods available in CASTEP will be given, with a particular focus on the theory and implementation of Raman spectroscopy in CASTEP. Several examples that demonstrate the usefulness of this approach will be presented.

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Materials Studio 5.0: Use Cases for Polymer Scientists
Dr. Stephen Todd, Senior Product Manager, Accelrys
Dr. Gerhard Goldbeck-Wood, Director, Materials Studio Marketing, Accelrys

Materials Studio 5.0 includes several modules with enhancements of interest to Polymer Scientists. The Amorphous Cell tool has new functionality such as the "Packing" task and increased flexibility. 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. This webinar will give an overview of the new tools and show example applications.

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What's New in Materials Studio 5.0
Dr. Stephen Todd, Senior Product Manager, Accelrys

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
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PolyOne's Effective Use of Molecular Modeling During Nanocomposite Commercialization
Roger Avakian, Vice President, Scientific Development, PolyOne Corporation

PolyOne utilized Accelrys' Contract Research Services team in order to utilize their advanced molecular modeling software and expertise to solve a real life problem encountered during the commercialization of montmorillonite nanocomposites.

Hear how these two companies were able to successfully complete this project while working within the time and resource constraints of an industrial setting by leveraging advanced software and a team of flexible and knowledgeable scientists.

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Unraveling the Secrets of Graphene by Multiscale Simulations
Johan Carlsson, Senior Scientist, Contract research, Accelrys

Graphene is one of the most exciting nano-materials at the moment from the perspective of applications based on graphene. On one hand, graphene has been predicted to be the ultimate material for the next generation of nano-electronics. On the other hand, graphene is the first truly two-dimensional material and the electrons behave as relativistic particles, even without being accelerated to the speed of light. These properties were theoretically predicted more than 60 years ago, but it has been difficult to synthesize single graphene sheets until recently.

This presentation will illustrate how modern simulation methods can be used to understand the influence of defects on the properties of graphene. The first part of the presentation will cover how ab-initio methods combined with thermodynamics can be used to determine which defects might occur during the synthesis and subsequent processing such as oxidation. It will also be shown how electronic structure calculations can be used to characterize the influence of these defects on the electronic properties of graphene and which implications it might have for device applications.

The second part of the talk will address how atomistic simulations can provide insight on the implications of the two-dimensionality for the stability of individual graphene sheets.
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