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

What is the Sensitivity of my Balance?

Safe Weighing Range Ensures Accurate Results

How to quickly check pipettes?

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