Materials Studio is

software Software is a set of computer programs and associated software documentation, documentation and data (computing), data. This is in contrast to Computer hardware, hardware, from which the system is built and which actually performs the work. ...

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, bioinformatics, cheminformatics,

molecular dynamics Molecular dynamics (MD) is a computer simulation method for analyzing the 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 dynamic "evolution" of t ...

simulation, and

quantum mechanics Quantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistr ...

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

polymer A polymer (; Greek '' poly-'', "many" + ''-mer'', "part") is a substance or material consisting of very large molecules called macromolecules, composed of many repeating subunits. Due to their broad spectrum of properties, both synthetic a ...

s, carbon nanotubes,

catalyst Catalysis () is the process of increasing the rate of a chemical reaction by adding a substance known as a catalyst (). Catalysts are not consumed in the reaction and remain unchanged after it. If the reaction is rapid and the catalyst recyc ...

metal A metal (from Greek μέταλλον ''métallon'', "mine, quarry, metal") is a material that, when freshly prepared, polished, or fractured, shows a lustrous appearance, and conducts electricity and heat relatively well. Metals are typicall ...

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, porcelain ...

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 land-grant research university in Fargo, North Dakota. It was founded as North Dakota Agricultural College in 1890 as t ...

), research centers, and

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

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 ove ...

software package with Microsoft Windows-based PC clients and Windows and

Linux Linux ( or ) is a family of open-source Unix-like operating systems based on the Linux kernel, an operating system kernel first released on September 17, 1991, by Linus Torvalds. Linux is typically packaged as a Linux distribution, w ...

-based servers running on PCs, Linux

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

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 sof ...

(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 w ...

) 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 microporous, crystalline aluminosilicate materials commonly used as commercial adsorbents and catalysts. They mainly consist of silicon, aluminium, oxygen, and have the general formula ･y where is either a metal ion or H+. These p ...

s, carbon nanotubes,

silica gel Silica gel is an amorphous and porous form of silicon dioxide (silica), consisting of an irregular tridimensional framework of alternating silicon and oxygen atoms with nanometer-scale voids and pores. The voids may contain water or some other l ...

, and activated carbon **

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 materials ...

: to predict electronic, optical, and structural properties **

ONETEP ONETEP (Order-N Electronic Total Energy Package) 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 (NGWFs) expressed in terms of period ...

: 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 **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