Simulation of the phase separation of diblock copolymer.
"..Accelrys’ Contract Research Service team provided us the expected benefit of avoiding months of intensive laboratory screening... helped us to define and focus our future experiments along the most productive path for commercial and technical success...[and helped us gain insight] into additional technical paths that would meet our goals that were not obvious or planned for in our initial scope."
Roger Avakian (CTO, PolyOne) and David Jarus (R&D Manager, PolyOne)
Improve Structural Materials for Aerospace
Use of lighter, stronger materials is paramount in the aerospace industry. Weight is an important consideration, affecting both initial cost and fuel consumption. Improved polymers resins and higher-performance structural composites are essential new materials as are lighter metallic alloys.
Accelrys solutions can help you:
- Predict fundamental properties of materials (hardness, elasticity, thermal expansion)
- Study polymers, metal alloys, or nanocomposites
- Model deformation
- Analyze fatigue and failure mechanisms
- Design better nanocomposites
Related Software and Services:
- Materials Studio CASTP - density functional theory (DFT) quantum mechanical code
- Materials Studio Forcite - advanced classical molecular mechanics tool
- Materials Studio MesoDyn - dynamic simulation method
- Accelrys Contract Research & Scientific Consulting Services
Related Case Studies:
Ab initio Thermodynamics of Oxide
Phase Stability
Bibliography: Improving Aerospace Structural Materials
- “First-principles study of shear deformation in TiAl and Ti3Al,” Intermetallics 15 (2007) 428-435.
- “Polymer-Clay Nanocomposites: A Multiscale Molecular Modeling Approach,” Giulio Scocchi, Paola Posocco, Maurizio Fermeglia, and Sabrina Pricl, J. Phys. Chem. B 111 (2007) 2143-2151.
- “Structural, electronic and elastic properties of NbRu high-temperature shape memory alloys,” Changlong Tan, Wei Caia, and Xiaohua Tian, Scripta Materialia 56 (2007) 625–628.
- “First-principles study of the properties of Ni/Ni3Al interface doped with B or P,” P. Peng, D.W. Zhoua, J.S. Liu, R. Yang, Z.Q. Hub, Materials Science and Engineering A 416 (2006) 169–175.
- Electronic structures and shape-memory behavior of Ti50Ni50-xCux (x = 0, 6.25, 12.5, 18.75 and 25.0 at%) by density functional theory,” Yingyuan Tenga, Shenglong Zhu, Fuhui Wang, Weitao Wu, Physica B 393 (2007) 18–23.
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