Materials Studio is

software Software consists of computer programs that instruct the Execution (computing), execution of a computer. Software also includes design documents and specifications. The history of software is closely tied to the development of digital comput ...

for simulating and modeling materials. It is developed and distributed by BIOVIA (formerly

Accelrys BIOVIA is a software company headquartered in the United States, with representation in Europe and Asia. It provides software for chemical, materials and bioscience research for the pharmaceutical, biotechnology, consumer packaged goods, aerospa ...

), a firm specializing in research software for

computational chemistry Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical chemistry incorporated into computer programs to calculate the structures and properties of mol ...

bioinformatics Bioinformatics () is an interdisciplinary field of science that develops methods and Bioinformatics software, software tools for understanding biological data, especially when the data sets are large and complex. Bioinformatics uses biology, ...

cheminformatics Cheminformatics (also known as chemoinformatics) refers to the use of physical chemistry theory with computer and information science techniques—so called "'' in silico''" techniques—in application to a range of descriptive and prescriptive ...

molecular dynamics Molecular dynamics (MD) is a computer simulation method for analyzing the Motion (physics), physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamics ( ...

simulation, and

quantum mechanics Quantum mechanics is the fundamental physical Scientific theory, theory that describes the behavior of matter and of light; its unusual characteristics typically occur at and below the scale of atoms. Reprinted, Addison-Wesley, 1989, It is ...

. This software is used in advanced research of various materials, such as

polymer A polymer () is a chemical substance, substance or material that consists of very large molecules, or macromolecules, that are constituted by many repeat unit, repeating subunits derived from one or more species of monomers. Due to their br ...

carbon nanotube A carbon nanotube (CNT) is a tube made of carbon with a diameter in the nanometre range ( nanoscale). They are one of the allotropes of carbon. Two broad classes of carbon nanotubes are recognized: * ''Single-walled carbon nanotubes'' (''S ...

catalyst Catalysis () is the increase in rate of a chemical reaction due to an added substance known as a catalyst (). Catalysts are not consumed by the reaction and remain unchanged after it. If the reaction is rapid and the catalyst recycles quick ...

metal A metal () is a material that, when polished or fractured, shows a lustrous appearance, and conducts electrical resistivity and conductivity, electricity and thermal conductivity, heat relatively well. These properties are all associated wit ...

ceramic A ceramic is any of the various hard, brittle, heat-resistant, and corrosion-resistant materials made by shaping and then firing an inorganic, nonmetallic material, such as clay, at a high temperature. Common examples are earthenware, porcela ...

s, and so on, by universities (e.g.,

North Dakota State University North Dakota State University (NDSU, formally North Dakota State University of Agriculture and Applied Sciences) is a public university, public Land-grant university, land-grant research university in Fargo, North Dakota, United States. It was ...

), research centers, and

high tech High technology (high tech or high-tech), also known as advanced technology (advanced tech) or exotechnology, is technology that is at the state of the art, cutting edge: the highest form of technology available. It can be defined as either the ...

companies. Materials Studio is a

client–server model The client–server model is a distributed application structure that partitions tasks or workloads between the providers of a resource or service, called servers, and service requesters, called clients. Often clients and servers communicate ov ...

software package with

Microsoft Windows Windows is a Product lining, product line of Proprietary software, proprietary graphical user interface, graphical operating systems developed and marketed by Microsoft. It is grouped into families and subfamilies that cater to particular sec ...

-based PC clients and Windows and

Linux Linux ( ) is a family of open source Unix-like operating systems based on the Linux kernel, an kernel (operating system), operating system kernel first released on September 17, 1991, by Linus Torvalds. Linux is typically package manager, pac ...

-based servers running on PCs, Linux

IA-64 IA-64 (Intel Itanium architecture) is the instruction set architecture (ISA) of the discontinued Itanium family of 64-bit Intel microprocessors. The basic ISA specification originated at Hewlett-Packard (HP), and was subsequently implemented by ...

workstations (including

Silicon Graphics Silicon Graphics, Inc. (stylized as SiliconGraphics before 1999, later rebranded SGI, historically known as Silicon Graphics Computer Systems or SGCS) was an American high-performance computing manufacturer, producing computer hardware and soft ...

(SGI)

Altix Altix is a line of server computers and supercomputers produced by Silicon Graphics (and successor company Silicon Graphics International), based on Intel processors. It succeeded the MIPS/IRIX-based Origin 3000 servers. History The line was ...

) 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

zeolite Zeolites are a group of several microporous, crystalline aluminosilicate minerals commonly used as commercial adsorbents and catalysts. They mainly consist of silicon, aluminium, oxygen, and have the general formula ･y where is either a meta ...

silica gel Silica gel is an amorphous and porosity, porous form of silicon dioxide (silica), consisting of an irregular three-dimensional framework of alternating silicon and oxygen atoms with nanometer-scale voids and pores. The voids may contain wate ...

, and

activated carbon Activated carbon, also called activated charcoal, is a form of carbon commonly used to filter contaminants from water and air, among many other uses. It is processed (activated) to have small, low-volume pores that greatly increase the surface ar ...

CASTEP CASTEP is a shared-source academic and 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 material ...

: to predict electronic, optical, and structural properties ** ONETEP: to perform linear-scaling density functional theory simulations ** DMol3: quantum mechanical methods to predict materials propertiesDMol3
/ref> **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 In the fields of medicine, biotechnology, and pharmacology, drug discovery is the process by which new candidate medications are discovered. Historically, drugs were discovered by identifying the active ingredient from traditional remedies or ...

**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

References

{{Chemistry software Computational chemistry software Simulation software

Software components

Basic workflow

See also

References