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Materials Studio



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]

Additional recommended knowledge

This software is used in advansed 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.

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

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

References

  1. ^ Product description, Accelrys website
  2. ^ http://www.ndsu.edu/chpc/materials_studio.htm
  3. ^ Carbon Nanotube Growth Studies at ST Microelectronics
 
This article is licensed under the GNU Free Documentation License. It uses material from the Wikipedia article "Materials_Studio". A list of authors is available in Wikipedia.
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