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Topic Title: Materials Studio
Topic Summary: Accelrys. Commercial multiscale package focused on structure, crystallization, surfaces/catalysis, soft materials
Created On: 1/14/2008 2:15 PM

 1/14/2008 2:15 PM

Cathy Rohrer

Posts: 584
Joined: 2/6/2007

Materials Studio is a commercial software package for studying chemicals and materials, including crystal structure and crystallization processes, polymer properties, catalysis, and structure-activity relationships.

It includes:
• quantum and catalysis tools: CASTEP, DMol3, Gaussian, VAMP
• polymers and simulation tools: COMPASS, Blends, Discover, Dissipative Particle Dynamics, Equilibria, GULP, MesoDyn, MesoProp, Synthia
• analytical and crystallization tools: Morphology, Reflex, X-cell
• visualization and statistics tools: Materials Visualizer, QSAR

Citation: "Materials Studio," Accelrys. © 2001-2007 Accelrys Software Inc..

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Examples of published work using Materials Studio:
• Molecular modeling for hundreds of thousands of atoms: sensors, fuel cells, nanocomposites
G. Fitzgerald; G. Goldbeck-Wood; P. Kung; M. Petersen; L. Subramanian; J. Wescott, " Materials Modeling from Quantum Mechanics to The Mesoscale," Computer Modeling in Engineering & Sciences, 24, 3, pp 169-184 (2008).
• Nuclear materials using GULP:
B. S. Thomas, N. A. Marks and Peter Harrowell, Inversion of defect interactions due to ordering in Sr1-3x/2LaxTiO3 perovskites: an atomistic simulation study, Phys. Rev. B, 74, 214109 (2006).
• Catalysis using DMol3:
Manoilova, O.V., Podkolzin, S.G., Tope, B., Lercher, J., Stangland, E.E., Goupil, J.M., Weckhuysen, B.M., "Surface Acidity and Basicity of La2O3, LaOCl, and LaCl3 Characterized by IR Spectroscopy, TPD, and DFT Calculations," J. Phys. Chem. B, 108, pp 15770-15781 (2004).

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