Materials Studio is a new generation of materials calculation software produced by the American Aelrys Company. Basic introduction Chinese name: No foreign name: Materials Studio Explanation: Simulation software manufacturer: American Aelrys Company Purpose: new generation materials calculation software, birth background, software description, module, birth background The American Aelrys Company was formerly one of the four world's leading companies Scientific software companies - American Molecular Simulations Inc. (MSI), Geics Computer Group (GCG), British Synopsys Scientific Systems Company and Oxford Molecular Group (OMG). In June 2001, these four software companies Aelrys, a company formed through a merger on the 1st, is currently the only software provider in the world that can provide comprehensive solutions and related services in molecular simulation, materials design, chemical informatics and bioinformatics. Aelrys materials science software products provide a comprehensive and complete simulation environment that can help researchers build, display and analyze structural models of molecules, solids and surfaces, and study and predict the related properties of materials. Aelrys' software is a highly modular integrated product. Users can freely customize and purchase their own software systems to meet the different needs of research work. Aelrys software's main products for materials science research include Cerius2 software running on UNIX workstation systems, and the newly developed Materials Studio software based on PC platforms. Aelrys materials science software is widely used in industrial and educational research departments such as petrochemical, chemical, pharmaceutical, food, petroleum, electronics, automotive and aerospace. Almost all major multinational companies and famous research institutions in the world have great influence in the above fields. They are all users of Aelrys products. Software Description Materials Studio is a simulation software that can run on PC, specially developed for researchers in the field of materials science. It can help you solve a series of important problems in today's chemical and materials industries. Materials Studio, which supports multiple operating platforms such as Windows 98, 2000, NT, Unix and Linux, enables researchers in chemistry and materials science to more easily build three-dimensional structural models and analyze various crystal, amorphous and polymer materials. Conduct in-depth research on the properties and related processes. The comprehensive application of a variety of advanced algorithms makes Materials Studio a powerful simulation tool. Regardless of configuration optimization, property prediction and X-ray diffraction analysis, as well as complex dynamic simulations and quantum mechanical calculations, we can obtain practical and reliable data through some simple and easy-to-learn operations. Materials Studio software adopts a flexible Client-Server structure. Its core module Visualizer runs on the client PC, and supported operating systems include Windows 98, 2000, and NT; computing modules (such as Discover, Amorphous, Equilibria, DMol3, CASTEP, etc.) run on the server side, and supported systems include Windows 2000 , NT, SGIIRIX and Red Hat Linux. The Floating License mechanism allows users to submit computing jobs to any server on the network and return the results to the client for analysis, thereby maximizing the use of network resources. Any researcher, whether a computer expert or not, can fully enjoy the advanced technology brought by Materials Studio software. Data such as structures, charts, and video clips generated by Materials Studio can be shared with other PC software in a timely manner to facilitate communication with other colleagues and make your speeches and reports more engaging. Materials Studio software enables any researcher to achieve materials simulation capabilities consistent with world-class research departments.
The simulation content includes major topics in materials and chemistry research fields such as catalysts, polymers, solids and surfaces, crystals and diffraction, and chemical reactions. Module Materials Studio adopts the very familiar Microsoft standard user interface, allowing users to directly set and analyze calculation parameters and calculation results through various consoles. Currently, Materials Studio software includes the following functional modules: Materials Visualizer: Provides all the tools needed to build molecular, crystal and polymer material structure models. It can operate, observe and analyze structural models, and process charts, tables or text. data, and provides the basic environment and analysis tools for the software and other products that support Materials Studio. It is the core module of the Materials Studio product series. Discover: Materials Studio's molecular mechanics calculation engine. Using a variety of molecular mechanics and dynamics methods, based on carefully derived force fields, you can accurately calculate the lowest energy configuration, the structure and dynamic trajectories of molecular systems, and more. COMPASS: A powerful force field supporting atomic-level simulations of condensed matter materials. It is the first ab initio force field parameterized and verified by a variety of ab initio and empirical data on condensed matter properties and isolated molecules. The structure, conformation, vibration and thermophysical properties of various molecules in isolated systems or condensed matter systems can be accurately predicted within a wide temperature and pressure range. Amorphous Cell: Allows the creation of representative models of complex amorphous systems and prediction of their main properties. By observing the relationship between system structure and properties, we can gain a deeper understanding of some important properties of molecules, allowing us to design better new compounds and new formulations. Properties that can be studied include: cohesive energy density (CED), equation of state behavior, chain stacking, and local chain motion. Reflex: Simulates various powder diffraction patterns such as X-ray, neutron and electron of crystal materials. It can help determine the structure of crystals, resolve diffraction data and use it to verify calculations and experimental results. Simulated maps can be compared directly with experimental data and updated instantly based on structural changes. Including tools for powder diffraction indexing and structure refinement. Reflex Plus: It is a perfection and supplement to Reflex. It adds the widely proven Powder Solve technology to the standard functions of Reflex. Reflex Plus provides a complete set of tools for determining crystal structure from high-quality powder diffraction data. Equilibria: The phase diagram of a single-component system or a multi-component mixture of hydrocarbon compounds can be calculated. The solubility as a function of temperature, pressure and concentration can also be obtained at the same time. The virial coefficient of a single-component system can also be calculated. Applicable areas include oil and gas processing (e.g. properties of condensate gas at high pressure), petroleum refining (properties of heavy hydrocarbon phases at high pressure), gas processing, polyolefin reactors (product control), rubber (as temperature and the solubility of different solvents as a function of concentration). DMol3: A unique density functional (DFT) quantum mechanics program. It is the only commercial quantum mechanics program that can simulate the processes and properties of gas phases, solutions, surfaces, and solids. It is used in many fields such as chemistry, materials, chemical engineering, and solid state physics. . It can be used to study homogeneous catalysis, heterogeneous catalysis, molecular reactions, molecular structure, etc. It can also predict properties such as solubility, vapor pressure, partition function, heat of fusion, and heat of mixing. CASTEP: Advanced quantum mechanics program, widely used in ceramics, semiconductors, metals and other materials. It can study: properties of crystal materials (semiconductors, ceramics, metals, molecular sieves, etc.), properties of surfaces and surface reconstruction, surface chemistry, Electronic structure (energy band and state density), optical properties of crystals, point defect properties (such as vacancies, interstitial or substitutional doping), extended defects (grain boundaries, dislocations), three-dimensional charge density and wave function of the system wait. More advantages than Cerius2 Materials Studio software has the following advantages over Cerius2: (1) Materials Studio is a simulation software that can run on PC specially developed for researchers in the field of materials science.
Supports multiple operating platforms such as Windows 98, 2000, NT, Unix and Linux. (2) Materials Studio software adopts a flexible Client-Server structure. Its core module Visualizer runs on the client PC, and supported operating systems include Windows 98, 2000, and NT; computing modules (such as DiscoverAmorphous, Equilibria, DMol3, CASTEP, etc.) run on the server side, and supported systems include Windows 2000 , NT, SGIIRIX and Red Hat Linux. (3) Low investment cost and easy to promote. The Floating License mechanism allows users to submit computing jobs to any server on the network and return the results to the client for analysis, thus maximizing the use of network resources and reducing hardware investment. Detailed introduction of the module Basic environment MS.Materials Visualizer Molecular mechanics and molecular dynamics MS.DISCOVER MS.COMPASS MS.Amorphous Cell MS.Forcite MS.Forcite Plus MS.GULP MS.Equilibria MS.Sorption Crystal, crystallization and X-ray diffraction MS .Polymorph Predictor MS.Morphology MS.X-Cell MS.Reflex MS.Reflex Plus MS.Reflex QPA Quantum Mechanics MS.Dmol3 MS.CASTEP MS.NMR CASTEP MS.VAMP Polymer and Mesoscopic Simulation MS.Synthia MS.Blends MS .DPD MS.MesoDyn MS.MesoPro Quantitative structure-property relationship MS.QSAR MS.QSAR Plus MS.Dmol3 Descriptor Basic environment MS Visualizer provides all the tools needed to build molecular, crystal, interface, surface and polymer material structure models , can operate, observe and analyze the structural model before and after calculation, process data in the form of graphics, tables or text, and provide the basic environment and analysis tools of the software to support other products of Materials Studio. It is the core module of the Materials Studio product series. At the same time, Materials Visualizer also supports a variety of input and output formats, and can output dynamic trajectory files into avi files and add them to the Office series products. The MS4.0 version adds functions such as nanostructure modeling, molecular superposition, and molecular library enumeration. Molecular Mechanics and Molecular Dynamics ·MS.DISCOVERDiscover is the molecular mechanics calculation engine of Materials Studio. It uses a variety of mature molecular mechanics and molecular dynamics methods that have been proven to be fully adapted to the needs of molecular design. Based on multiple carefully derived force fields, Discover can accurately calculate the lowest energy conformation and give the dynamic trajectories of different ensemble *** system structures. Discover also provides basic calculation methods for products such as Amorphous Cell. The introduction of periodic boundary conditions makes it possible to study solid-state systems, such as crystalline, amorphous and solvated systems. In addition, Discover also provides powerful analysis tools that can analyze simulation results to obtain various structural parameters, thermodynamic properties, mechanical properties, dynamic quantities and vibration intensity. ·MS.COMPASS COMPASS is the abbreviation of "Condensed-phase Optimized Molecular Potential for Atomisitic Simulation Study". It is a powerful force field that supports atomic-level simulations of condensed matter materials. It is the first ab initio force field parameterized and validated by a variety of ab initio and empirical data on condensed matter properties as well as isolated molecules.
This force field can be used to accurately predict the conformation, vibration and thermophysical properties of various molecules in isolated systems or condensed matter systems over a wide range of temperatures and pressures. In the latest version of COMPASS force field, Aelrys has added more than 45 inorganic oxide materials and some parameters of hybrid systems (including the interface of organic and inorganic materials), making its application fields finally include most materials science researchers. Interested in organic and inorganic materials. You can use it to study very complex systems such as surfaces and mixtures. The COMPASS force field is called through the Discover module. ·MS.Amorphous Cell Amorphous Cell allows you to build representative models of complex amorphous systems and predict main properties. By observing the relationship between system structure and properties, we can gain a deeper understanding of some important properties of molecules, allowing us to design better new compounds and new formulations. Properties that can be studied include: cohesive energy density (CED), equation of state behavior, chain packing and local chain motion, terminal distance and radius of gyration, X-ray or neutron scattering curves, diffusion coefficients, infrared spectra and dipole correlation functions wait. Features of Amorphous Cell also include providing: modeling methods for any mixed system (including any mixture of small molecules and polymers), special ability to generate ordered nematic mesophases and layered amorphous materials ( Used to establish interface models or adapt to the research needs of adhesives and lubricants), restricted shear simulation, Poling method to study electric polarization and insulator behavior, multi-temperature cycle simulation and hybrid Monte Carlo simulation. The use of Amorphous Cell requires the support of the Discover molecular mechanics engine. ·MS.Forcite is an advanced classical molecular mechanics tool that can perform fast energy calculations and reliable geometric optimization of molecules or periodic systems. Contains widely used force fields such as Universal and Dreiding and various charge distribution algorithms. Supports energy calculation of two-dimensional systems. The MS4.0 version can perform rigid body optimization, and also adds the function of analyzing .arc and .his trajectory files generated by Discover. ·MS.Forcite Plus is an advanced classical mechanics simulation tool that can perform energy calculation and geometric optimization. Optimization and dynamic simulation. This can be done on a wide range of structures, from simple molecules to 2D surfaces to 3D periods. A comprehensive set of analysis tools is available to analyze complex properties such as dipole correlations. MS4.0 version can perform rigid body optimization, and also adds the function of analyzing .arc and .his trajectory files generated by Discover. ·MS.GULP GULP is a lattice simulation program based on molecular force fields that can optimize geometric structures and transition states, predict ion polarizability, and perform molecular dynamics calculations. GULP can handle both molecular crystals and ionic materials. The properties that GULP can calculate include: properties of oxides, point defects, doping and voids, surface properties, ion migration, reactivity and structure of molecular sieves and other porous materials, properties of ceramics, disordered structures, etc., and can be applied to many applications. Phase catalysis, fuel cells, nuclear waste treatment, steam electrolysis, gas sensors, automobile exhaust catalysis, petrochemicals and many other industrial fields. ·MS.Equilibria uses the unique NERD force field to calculate the gas-liquid and liquid-liquid phase diagrams of single-component systems or multi-component mixtures of hydrocarbon compounds. The solubility as a function of temperature, pressure and concentration can also be obtained at the same time. The second-order virial coefficient of a single-component system can be calculated, and the critical constant and survival curve can be obtained through Ising Scaling analysis. Applicable areas include oil and gas processing (e.g. properties of condensate gas at high pressure), petroleum refining (properties of heavy hydrocarbon phases at high pressure), gas processing, polyolefin reactors (product control), rubber (as temperature and concentration as a function of solubility in different solvents). The latest version adds the following calculable systems: major alcohols, sulfides, mercaptans, hydrogen sulfide and nitrogen.
·MS. Sorption uses the Grand Canonical Monte Carlo (GCMC) method to predict the adsorption properties of molecules in microporous materials (such as molecular sieves), which can be used to study adsorption isotherms, binding sites, binding energies, diffusion pathways and molecular selectivity. Crystals, crystallization and X-ray diffraction ·MS.Polymorph Predictor Polymorph is a set of algorithms designed to determine the low-energy polymorphic form of crystals. This method can be correlated with experimental diffraction data or simply use the chemical structure of the material for this purpose. Polymorphic forms of a crystal may lead to different properties, so it is important to determine which crystal form is more stable or close to a stable state. Small changes in processing can lead to large changes in stability. Similarity picking and clustering algorithms in Polymorph allow users to group similar models into groups, thereby saving computational time. ·MS.Morphology simulates crystal morphology from the atomic structure of the crystal. Crystal shapes can be predicted, doping ingredients developed for special effects, and the effects of solvents and impurities controlled. ·MS.X-Cell The patented X-Cell is a new, efficient, comprehensive, and easy-to-use indexing algorithm that uses an extinction-specific dichotomy method to conduct an exhaustive search of the parameter space. , ultimately giving a complete list of possible unit cell parameters. Shows higher success rates than DICVOL, TREOR and ITO in many cases. X-Cell can well handle many difficulties in powder diffraction indexing, such as samples containing impurity phases, peak overlaps, zero-point shifts, extreme-shaped unit cells, etc. ·MS.Reflex simulates X-ray, neutron, electron and other powder diffraction patterns of crystal materials. It can help determine the structure of crystals, resolve diffraction data and use it to verify calculations and experimental results. Simulated spectra can be compared directly with experimental data and updated instantly based on structural changes. Powder diffraction indexing algorithms include: TREOR90, DICVOL91, ITO and X-cell. Structural refinement tools include Rietveld refinement and Pawley refinement. . ·MS.Reflex Plus adds the widely proven Powder Solve technology to the standard functions of Reflex, providing a complete set of tools that can determine crystal structures from high-quality powder diffraction data. Including powder indexing, Pawley refinement, solution structure and Rietveld refinement. The global search process of the structure can use one of two algorithms: Monte Carlo simulated annealing and Monte Carlo parallel tempering. The influence of the preferred orientation is also taken into account during the solution process. ·MS. Reflex QPA is a powerful tool for quantitative phase analysis using powder diffraction data and the Rietveld method. It can determine the relative proportions of different components through the powder diffraction pattern of multi-phase samples. Used to determine the composition of organic or inorganic materials in the chemical or pharmaceutical industry. Quantum Mechanics·MS.DMol3 The unique density functional (DFT) quantum mechanics program is the only commercial quantum mechanics program that can simulate the processes and properties of gas phases, solutions, surfaces, and solids. It is used in chemistry, materials, chemical engineering, and solid state physics. and many other fields. It can be used to study homogeneous catalysis, heterogeneous catalysis, semiconductors, molecular reactions, etc. It can also predict properties such as solubility, vapor pressure, partition function, heat of solution, heat of mixing, etc. Can calculate band structure and density of states. The algorithm based on internal coordinates is robust and efficient and supports parallel computing. The MS4.0 version has added more convenient spin polarization settings, which can be used to calculate magnetic systems. Starting from version 4.0, dynamic calculations can also be performed. ·MS.CASTEP’s advanced quantum mechanics program is widely used in ceramics, semiconductors, metals and other materials. Can study: properties of crystal materials (semiconductors, ceramics, metals, molecular sieves, etc.), properties of surfaces and surface reconstruction, surface chemistry, electronic structure (energy bands and density of states, phonon spectrum), optical properties of crystals, point defects Properties (such as vacancies, interstitial or substituted doping), extended defects (grain boundaries, dislocations), composition disorder, etc. It can display the three-dimensional charge density and wave function of the system, simulate STM images, and calculate the charge differential density.
The MS4.0 version has added more convenient spin polarization settings, which can be used to calculate magnetic systems. Starting from version 4.0, the infrared spectrum of solid materials can also be calculated. ·MS.NMR CASTEP predicts NMR chemical shifts and electric field gradient tensors through first-principles DFT theory. The method is suitable for calculating NMR shifts of molecules, solids, and surfaces of many types of materials, including organic molecules, ceramics, and semiconductors. ·MS.VAMP is a semi-empirical molecular orbital program suitable for organic and inorganic molecular systems. It can quickly calculate various physical and chemical properties of molecules, and its calculation speed and accuracy are between the force field-based molecular mechanics method and the first principles method of quantum mechanics. The fast VAMP program can provide a good initial structure for the DFT program for precise structure optimization. Structures optimized by DFT can be used to calculate various properties and spectra using VAMP. VAMP can also provide parameters to molecular dynamics simulations. MS4.0 version introduces the ZINDO Hamilton function, which can calculate the ultraviolet spectrum of organometallic systems containing transition metals. Polymer and mesoscopic simulation ·MS.Synthia is a quantitative structure-property relationship software package that can quickly predict many properties of polymers. A range of properties from migration properties to mechanical properties can be predicted for homopolymers and random polymers. ·MS.Blends Blends can be used to predict the miscibility of solvent and polymer systems and can give a good idea of ??the stability of these systems during the manufacturing process. This simulation technique predicts the thermodynamic properties of a binary mixture from its chemical structure, generating phase diagrams to identify stability regions. As a rapid screening tool, Blends can develop stable product formulations while reducing the number of trials. ·MS.DPD Dissipative particle dynamics (DPD) is a dynamics program that simulates all fluid dynamic interaction fluid particle systems. The coarse-grained processing method of potential energy makes it possible to simulate systems with larger time and space scales. DPD uses periodic boundary conditions to make the simulation of infinite systems more effective. Planar walls can be used to study the effects of system confinement, and Lees-Edwards periodic boundaries can be used to simulate the shear stress process of the system. At the same time, the interfacial tension and critical micelle concentration can be obtained, and can also be analyzed through the visual interface or numerical results. ·MS.MesoDyn MesoDyn is a mesoscale dynamics method used to study large systems spanning long-term processes. This method uses a component density field approach derived from chemical component gradients and Longman noise. Microphase separation, micelles and self-assembly processes of the system can all be studied using the MesoDyn program. Both shear stress and confinement effects in fixed geometries can be studied. Applications for MesoDyn include: coatings, cosmetics, hybrid polymeric materials, surface solvents, complex drug delivery and other areas. ·MS.MesoPro MesoProp is a new tool for predicting the macroscopic properties of materials with multi-component nanostructures. It can study polymers, surfactants and continuous phases, and can be applied to surface coatings, adhesives, seals The development of adhesives, elastomers, cements, composites, gels and laminate materials. As a research tool that can link the properties of pure components to complex mixtures, MesoProp can be applied to block polymers, polymeric surfactants, nanostructured polymer mixtures, and physical interactions at membrane interfaces. Related formulation design and simulation studies. Quantitative structure-property relationships ·MS.QSAR The QSAR module is a comprehensive toolset for generating statistical regression models between experimental information ("activity") and molecular-level features ("descriptors"). Materials Studio programs can be used to calculate descriptors for molecules and establish connections between properties and descriptors. This mathematical model can be used to predict the activity of unknown materials. Descriptors that handle condition and recipe data can also be included. Additional features of the module allow users to study differences and correlations between descriptors and activities on the training set. QSAR descriptors cover a wide range. It can use descriptors from other Materials Studio modules, including Forcite, VAMP, and FAST descriptors.
These descriptors enable various properties of materials to be accurately simulated. In addition to basic regression algorithms, flexible genetic algorithms (GA) can also be used. This method is an ideal method for finding the minimization of multiple regression and is of high value when working with large data sets. This method works using the theory of "survival of the fittest": those descriptors that have an impact on activity can pass into the next generation, while those that have no impact die out. The preserved orthogonal descriptors produce a more accurate model. · MS. QSAR Plus adds quantization descriptors and neural network algorithms based on the MS QSAR function. ·MS.DMol3 Descriptor uses the descriptors of molecules and periodic systems calculated using the quantum mechanics module DMol3, further expanding the scope of QSAR research. These reactivity-related descriptors include Fukui function descriptors of atoms, which are used to describe the electrophilicity, nucleophilicity, and sensitivity of individual atoms to free radical reactions; periodic system descriptors include lattice energy and density of states descriptions symbol, which can well characterize the relevant properties of the crystal.