Materials Studio is software for simulating and modeling material

Material

Material is anything made of matter, constituted of one or more substances. Wood, cement, hydrogen, air and water are all examples of materials. Sometimes the term "material" is used more narrowly to refer to substances or components with certain physical properties that are used as inputs to...

s developed and distributed by Accelrys

Accelrys

Accelrys is a software company headquartered in the US, with representation in Europe and Japan. It provides software for chemical, materials and bioscience research for the pharmaceutical, biotechnology, consumer packaged goods, aerospace, energy and chemical industries.Accelrys started in 2001...

, a company specializing in research software for computational chemistry

Computational chemistry

Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids...

, bioinformatics

Bioinformatics

Bioinformatics is the application of computer science and information technology to the field of biology and medicine. Bioinformatics deals with algorithms, databases and information systems, web technologies, artificial intelligence and soft computing, information and computation theory, software...

, cheminformatics

Cheminformatics

Cheminformatics is the use of computer and informational techniques, applied to a range of problems in the field of chemistry. These in silico techniques are used in pharmaceutical companies in the process of drug discovery...

, molecular simulation

Molecular dynamics

Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...

, and quantum mechanics

Quantum mechanics

Quantum mechanics, also known as quantum physics or quantum theory, is a branch of physics providing a mathematical description of much of the dual particle-like and wave-like behavior and interactions of energy and matter. It departs from classical mechanics primarily at the atomic and subatomic...

.

This software is used in advanced research of various materials: polymer

Polymer

A polymer is a large molecule composed of repeating structural units. These subunits are typically connected by covalent chemical bonds...

s, nanotube

Carbon nanotube

Carbon nanotubes are allotropes of carbon with a cylindrical nanostructure. Nanotubes have been constructed with length-to-diameter ratio of up to 132,000,000:1, significantly larger than for any other material...

s, catalysts, metal

Metal

A metal , is an element, compound, or alloy that is a good conductor of both electricity and heat. Metals are usually malleable and shiny, that is they reflect most of incident light...

s, ceramic

Ceramic materials

Ceramic materials are inorganic, non-metallic materials and things made from them. They may be crystalline or partly crystalline. They are formed by the action of heat and subsequent cooling...

s, and so on, by universities [e.g.), research centers and hi-tech companies (e.g., in nanotechnology

Nanotechnology

Nanotechnology is the study of manipulating matter on an atomic and molecular scale. Generally, nanotechnology deals with developing materials, devices, or other structures possessing at least one dimension sized from 1 to 100 nanometres...

 research by ST Microelectronics)

Materials Studio is a client–server software with Microsoft Windows

Microsoft Windows

Microsoft Windows is a series of operating systems produced by Microsoft.Microsoft introduced an operating environment named Windows on November 20, 1985 as an add-on to MS-DOS in response to the growing interest in graphical user interfaces . Microsoft Windows came to dominate the world's personal...

-based PC clients and Windows and Linux

Linux

Linux is a Unix-like computer operating system assembled under the model of free and open source software development and distribution. The defining component of any Linux system is the Linux kernel, an operating system kernel first released October 5, 1991 by Linus Torvalds...

-based servers running on PCs, Linux IA-64 workstations (including Silicon Graphics

Silicon Graphics

Silicon Graphics, Inc. was a manufacturer of high-performance computing solutions, including computer hardware and software, founded in 1981 by Jim Clark...

 (SGI) Altix

Altix

Altix is a line of servers and supercomputers produced by Silicon Graphics , based on Intel processors. It succeeded the MIPS/IRIX-based Origin 3000 servers....

) and HP XC

HP 9000

HP 9000 is the name for a line of workstation and server computer systems produced by the Hewlett-Packard Company . The native operating system for almost all HP 9000 systems is HP-UX, a derivative of Unix. The HP 9000 brand was introduced in 1984 to encompass several existing technical...

 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 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 zeolite
    Zeolite
    Zeolites are microporous, aluminosilicate minerals commonly used as commercial adsorbents. The term zeolite was originally coined in 1756 by Swedish mineralogist Axel Fredrik Cronstedt, who observed that upon rapidly heating the material stilbite, it produced large amounts of steam from water that...
    
    s, carbon nanotube
    Carbon nanotube
    Carbon nanotubes are allotropes of carbon with a cylindrical nanostructure. Nanotubes have been constructed with length-to-diameter ratio of up to 132,000,000:1, significantly larger than for any other material...
    
    s, silica gel
    Silica gel
    Silica gel is a granular, vitreous, porous form of silica made synthetically from sodium silicate. Despite its name, silica gel is a solid. It is a naturally occurring mineral that is purified and processed into either granular or beaded form...
    
    , and activated carbon
    Activated carbon
    Activated carbon, also called activated charcoal, activated coal or carbo activatus, is a form of carbon that has been processed to make it extremely porous and thus to have a very large surface area available for adsorption or chemical reactions.The word activated in the name is sometimes replaced...
    
    
  • CASTEP
    CASTEP
    CASTEP is a commercial software package which uses density functional theory with a plane wave basis set to calculate the electronic properties of crystalline solids, surfaces, molecules, liquids and amorphous materials from first principles...
    
    , to predict electronic, optical, and structural properties
  • ONETEP
    ONETEP
    ONETEP is a linear-scaling density functional theory software package able to run on parallel computers. It uses a basis of non-orthogonal generalized Wannier functions expressed in terms of periodic cardinal sine functions, which are in turn equivalent to a basis of plane-waves...
    
    , to perform linear-scaling density functional theory simulations
  • 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
    Drug discovery
    In the fields of medicine, biotechnology and pharmacology, drug discovery is the process by which drugs are discovered or designed.In the past most drugs have been discovered either by identifying the active ingredient from traditional remedies or by serendipitous 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
  Quantum chemistry computer programs
  Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock and some post-Hartree–Fock methods. They may also include density functional theory , molecular mechanics or semi-empirical quantum...
  
  
• Molecular mechanics programs
• Molecular design software
  Molecular Design software
  Molecular design software is software for molecular modeling, that provides special support for developing molecular models de novo.In contrast to the usual molecular modeling programs such as the molecular dynamics and quantum chemistry programs, such software directly supports the aspects related...
  
  
• List of software for Monte Carlo molecular modeling
• List of software for nanostructures modeling