Materials Studio Software for simulating and modeling materials
Materials Studio is software for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly Accelrys ), a firm specializing in research software for computational chemistry , bioinformatics , cheminformatics , molecular dynamics simulation, and quantum mechanics .
This software is used in advanced research of various materials, such as polymers , carbon nanotubes , catalysts , metals , ceramics , and so on, by universities (e.g., North Dakota State University ), research centers, and high tech companies.
Materials Studio is a client–server model software package with Microsoft Windows -based PC clients and Windows and Linux -based servers running on PCs, Linux IA-64 workstations (including Silicon Graphics (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: to assist the interpretation of diffraction data for determination of crystallic 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 propertiesONETEP : to perform linear-scaling density functional theory simulationsDMol3 : quantum mechanical methods to predict materials propertiesSorption: to predict fundamental properties, such as sorption isotherms (or loading curves) and Henry's constants
VAMP: high-speed calculation of a variety of physical and chemical molecular properties, e.g., for quick screening during drug discovery
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
Materials Visualizer 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