Materials Studio

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Materials Studio is software for simulation and modelling of materials developed and distributed by Accelrys, a company specializing in research software for computational chemistry, bioinformatics, cheminformatics, molecular simulation, and quantum mechanics.^[1]

This software is used in advanced research of various materials: polymers, nanotubes, catalysts, etc., by universities [e.g., ^[2]), research centers and hi-tech companies (e.g., in nanotechnology research by ST Microelectronics^[3])

Materials Studio is a client-server software with Microsoft Windows-based PC clients and Windows and Linux-based servers running on PCs, LINUX IA64 Workstations (including SGI Altix) and HP XC clusters.

[edit] Software components

• Analytical and Crystallization, to investigate, predict, and modify crystal structure and crystal growth.
  • Morphology
  • Polymorph Predictor
  • Reflex, Reflex Plus, Reflex QPA, assist the interpretation of diffraction data for determination of crystalic structure, to validate the results of experiment and computation.
  • X-Cell, indexing for medium- to high-quality powder diffraction data from X-ray, neutron, and electron radiation sources.
• Quantum and Catalysis
  • Adsorption Locator, to find the most stable adsorption sites for various materials, including zeolites, carbon nanotubes, silica gel, and activated carbon
  • CASTEP, to predict electronic, optical, and structural properties
  • DMol3, quantum mechanical methods to predict materials properties
  • Sorption, for predicting fundamental properties, such as sorption isotherms (or loading curves) and Henry’s constants
  • VAMP, high speed calculating many physical and chemical molecular properties, used, e.g., for quick screening in computational drug discovery
  • Materials Visualizer
  • QSAR /QSAR Plus, to identify compounds with optimal physicochemical properties.
• Polymers and Classical Simulation, to construct and characterize models of isolated chains or bulk polymers and predict their properties
• Materials Component Collection

[edit] Basic workflow

• Materials Visualizer is used to construct/import graphical models of materials
• Accurate structure is determined by quantum mechanical, semi-empirical, or classical simulation
• Various required properties may be predicted/analyzed

[edit] References

1. ^ Product description, Accelrys website
2. ^ NDSU CHPC/Software/MS Home Page
3. ^ Carbon Nanotube Growth Studies at ST Microelectronics