Materials Studio Explained

Materials Studio
Developer:	Accelrys, now BIOVIA
Released:	^[1]
Latest Release Version:	5.5.2^[2]
Operating System:	Windows 7, 8
Platform:	IA-32, x86-64
Language:	English
Genre:	Materials science, chemistry
License:	Proprietary commercial
Asof:	7 August 2016

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.^[3]

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^[4]), 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 properties

• • ONETEP

to perform linear-scaling density functional theory simulations

• • DMol3

quantum mechanical methods to predict materials properties^[5]

• • Sorption: 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

See also

• Quantum chemistry computer programs
• Comparison of software for molecular mechanics modeling
• Molecular design software
• List of software for Monte Carlo molecular modeling
• List of software for nanostructures modeling

Notes and References

1. Web site: Materials Studio References. DS BIOVIA. Dassault Systèmes BIOVIA. 24 January 2017.
2. Web site: Materials Studio - Updates. DS BIOVIA. Dassault Systèmes BIOVIA. 24 January 2017. 2 February 2017. https://web.archive.org/web/20170202042303/http://accelrys.com/resource-center/downloads/updates/materials-studio/. dead.
3. http://accelrys.com/products/collaborative-science/biovia-materials-studio/ BIOVIA Materials Studio overview
4. Web site: NDSU CHPC/Software/MS Home Page. https://web.archive.org/web/20070927231817/http://www.ndsu.edu/chpc/materials_studio.htm. 27 September 2007.
5. http://people.web.psi.ch/delley/dmol3.html DMol3