"This product release furthers Accelrys' commitment to delivering toolsthat not only streamline the scientific cycle, but also increase therelevance of scientific findings to business functions such as productengineering and design," said Dr. Frank Brown, senior vice president andchief science officer at Accelrys. "With sophisticated tools for materialsscience research like Materials Studio 5.0, scientists can makebreakthrough discoveries faster."Providing a single, integrated platform for advanced modeling andsimulation, Materials Studio enables scientists to more easily andefficiently perform highly complex research. Version 5.0 incorporateshighly efficient parallel codes and supports a wider range of polymer andinstrument simulations, delivering the industry's fastest time-to-solutionfor sophisticated modeling tasks. The solution has already been proven innumerous research-driven industries, including specialty chemicals,pharmaceuticals, consumer packaged goods, heavy manufacturing, andelectronics.About Materials Studio 5.0Accelrys Materials Studio transforms the way that researchers in chemistry,physics and materials science work to deliver breakthrough results. Version5.0 enables scientists to explore a wider design space and make betterinformed decisions in research on catalysis, polymers, specialty chemicalsand advanced materials. This scientifically sophisticated simulationenvironment dramatically reduces time to innovation by increasing researchproductivity while simultaneously delivering more relevant results toengineering, product design, and marketing teams. Specific enhancementsinclude:-- Extensions to the easy-to-use graphical user environment which simplifies highly complex modeling and simulation activities. For example, Materials Studio 5.0 now provides graphical representations of reciprocal space (Brillouin Zones), crucial for understanding the electron behavior of solid-state materials. -- New and improved parallel codes at every simulation scale (including quantum, classical, atomistic, mesocale), for shorter turn-around times on even the most challenging modeling and simulation tasks. -- An integrated and extended set of tools for polymer and soft matter research, including new versions of Amorphous Cell, Forcite Plus and Mesocite that provide more and faster ways to model complex materials than ever before, all with a minimum of human interaction and computing resources. -- A wider range of analytical instrument simulations, including Raman spectra calculations in CASTEP. Materials Studio 5.0 will be generally available in the fourth calendarquarter of 2009.For a full list of Materials Studio 5.0 enhancements and to register forthe upcoming web seminar series, please visit -studio-50/index.html.Customers Benefit from Materials Studio 5.0Dozens of users across all key industries have already seen solid resultsusing early, Beta releases of Materials Studio 5.0.-- The Procter and Gamble Company ( ) "I'm quite impressed with the speedup I'm seeing with Forcite Plus in Materials Studio 5.0. With the parallel version of Forcite Plus working with COMPASS, and scaling so well up to 128 CPUs, we'll be able to use it in a variety of projects." -- Kelly Anderson, Senior Scientist, Modeling & Simulation, Corporate R&D, P&G USA-- PQ Corporation ( ) "The new Raman functionality in CASTEP enabled me to accurately reproduce the experimental Raman spectra of large real silicate crystals. One can expect that this functionality will be highly beneficial for characterizing, understanding, and predicting the molecular constitution of a variety of complex materials." -- Istvan Halasz, Principal Chemist, PQ Corporation, USA-- Taiyo Yuden ( -yuden.com/) "The new Raman spectra prediction in CASTEP is very easy to use. We confirmed it gives us valuable information which compares well with experimental results for a wide variety of insulators." -- Yoshiki Iwazaki, Researcher, Taiyo Yuden Co., Ltd., Japan-- Army Research Laboratory "We expect the new Amorphous Cell functionality to allow us to better study adhesion of polymers to semiconductor surfaces and nanoparticles. The study of multifunctional nanocomposites is important for a variety of Army applications." -- Jan Andzelm, Ph.D., Computational Chemist, Army Research Laboratory, USAAbout Accelrys, Inc.Headquartered in San Diego, California, Accelrys develops scientific business intelligence software andsolutions for the life sciences, energy, chemicals, aerospace, and consumerproducts industries. Customers include manyFortune 500 companies and other commercial entities, as well as academicand government entities. Accelrys has a vast portfolio of computer-aideddesign modeling and simulation offerings which assist customers inconducting scientific experiments 'in silico' in order to reduce theduration and cost of discovering and developing new drugs and materials.Its scientific businessintelligence platform underlies the company's computer-aided designmodeling and simulation offerings. The Accelrys platform can be used withboth Accelrys and competitive products, as well as with customers'proprietary predictive science products. Its flexibility, ease-of-use andadvanced chemical, text and image analysis and reporting capabilitiesenable customers to mine, aggregate, analyze and report scientific datafrom disparate sources, thereby better utilizing scientific data withintheir organizations. For more information about Accelrys, visit -Looking StatementsThis press release contains forward-looking statements. Such statements,including statements relating to the Company's Materials Studio 5.0software products, their features, and their impact upon our customers'organizations, are subject to risks and uncertainties including, but notlimited to, the risk that our products will not be successfully completed,achieve market acceptance, have the anticipated impact upon our customers'organizations, and other risks and uncertainties described in documentsAccelrys has filed with the Securities and Exchange Commission, includingits most recent report on Form 10-K and any subsequent interim filings. Allforward-looking statements in this document are qualified entirely by thecautionary statements included in this document and such filings. Theserisks and uncertainties could cause actual results to differ materiallyfrom results expressed or implied by forward-looking statements containedin this document. These forward-looking statements speak only as of thedate of this document. Accelrys disclaims any intent or obligation topublicly update or revise any forward-looking statements contained hereinto reflect any change in its expectations with regard thereto or any changein events, conditions or circumstances on which any such statement isbased.var exURL = encodeURIComponent(" _html_b1?release_id=547141");var exHed = '';exHed += "Accelrys Releases Materials Studio 5.0: Transforming Modeling & Simulation for Chemical and Materials Research";exHed = encodeURIComponent(exHed).replace(/\'/g,'%27');var exTags = '';exTags += "Accelrys, Modeling & Simulation, materials science, chemistry, physics";exTags = encodeURIComponent(exTags).replace(/\'/g,'%27');Digg this Bookmark with del.icio.us Add to Newsvine
Consumer and regulatory pressure to replace bisphenol-A (BPA)-based materials in food contact metal packaging coatings has increased in recent years. Regardless of the controversy around BPA, consumers expect canned foods to be free of substances perceived to have negative health impacts while maintaining current shelf life and flavor characteristics. To address the market needs, formulators must innovate to deliver BPA-non-intent (BPA-NI) solutions that can meet or exceed the performance of BPA-based materials. This presents a challenge with regard to improving the resistance to food sterilization and stability during pack testing, and simultaneously balancing mechanical performance that allows the BPA-NI coating to withstand the aggressive canning process.
With increasing pressure from food brands, formulators and can makers are actively looking for alternative solutions that can meet or exceed the performance of BPA-based coatings. From a technical standpoint, it is challenging to find the right alternatives due to the rigorous performance requirements for the coatings as well as the low price of BPA-epoxy resins. For example, the coating must be able to endure high temperatures, high pressure food sterilization, and long-time direct contact while exposed to the food materials, which include hydrolytic and corrosive environments such as low pH, acids, sulfur, and salt. Adhesion of the coating to the metal can is also crucial for both preventing corrosion and withstanding the can forming process. To respond to the technical challenges, coating scientists and chemists must innovate to develop new resin technologies.
The influence of the microstructure of polycarbonate (PC) on performance was systematically investigated by both experimental method and molecular simulation. Yield stress, impact strength, molecular weight, and transmittance were used to distinguish the degradation processes between different PCs, and thermal degradation kinetics was studied to obtain the activation energy. At the molecular level, through 13C nuclear magnetic resonance (NMR) spectroscopy, it was observed that PCs have a more polar group of benzene rings, resulting in the high density, dielectric constant, and tensile modulus. Meanwhile, molecular dynamics (MD) simulation was employed under a polymer consistent force field force field. Specific volume and mechanical property were analyzed to investigate the thermodynamic property. The molecular dynamics simulation and experimental results on half decomposition temperature (T1/2), refraction index, flow activation energy, average density, cohesive energy density, glass transition temperature (Tg), and elastic modulus had good agreement. Therefore, it was indicated that the molecular simulation could successfully study the characteristics and properties. The fundamental studies would be expected to supply useful information for designing materials and optimizing processing technology. 2b1af7f3a8