Chinese name: None mbth: Materials Studio explanation: simulation software manufacturer: American Aelrys company uses: a new generation of material computing software, birth background, software description, modules, birth background: American Aelrys company's predecessor is four world-leading scientific software companies-American molecular simulation company (MSI) and Geics computer group (GCG). Synopsys Scient ific Systems and Oxford Molecular Group (OMG), which merged on June 1 2006, are the only software providers in the world that can provide comprehensive solutions and related services for molecular simulation, material design, chemoinformatics and bioinformatics. The software products of Aelrys materials science provide a comprehensive and perfect simulation environment, which can help researchers to establish, display and analyze the structural models of molecules, solids and surfaces, and to study and predict the related properties of materials. The software of Aelrys is a highly modular integrated product, and users can freely customize and purchase their own software systems to meet the different needs of research work. The main products of Aelrys software used in materials science research are Cerius2 software running on UNIX workstation system and newly developed Materials Studio software based on PC platform. Aelrys material science software is widely used in petrochemical, chemical, pharmaceutical, food, petroleum, electronics, automobile, aerospace and other industrial and educational research departments, and almost all the world's major multinational companies and famous research institutions with great influence in the above fields are users of Aelrys products. Software Description Materials Studio is a simulation software specially developed for researchers in the field of materials science, which can be run on a PC. It can help you solve a series of important problems in today's chemistry and materials industry. Materials Studio supports Windows 98, 2000, NT, Unix, Linux and other operating platforms, which makes it easier for researchers in the fields of chemistry and materials science to establish three-dimensional structural models and conduct in-depth research on the properties and related processes of various crystalline, amorphous and polymer materials. The comprehensive application of many advanced algorithms makes Materials Studio a powerful simulation tool. Whether it is configuration optimization, property prediction and X-ray diffraction analysis, or complex dynamic simulation and quantum mechanics calculation, practical and reliable data can be obtained 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 the supported operating systems include Windows 98, 2000 and nt. Calculation modules (such as discovery, amorphous, equilibrium, DMol3, CASTEP, etc.). ) running on the server side, the supported systems are Windows2000, 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, thus maximizing the use of network resources. Any researcher, whether an expert in computer or not, can fully enjoy the advanced technology brought by Materials Studio software. The data generated by Materials Studio, such as structures, charts and video clips, can be shared with other PC software in time, which is convenient for communication with other colleagues and can make your speeches and reports more attractive. Materials Studio software enables any researcher to achieve the same material simulation ability as the world-class research department. The contents of the simulation include catalysts, polymers, solids and surfaces, crystals and diffraction, chemical reactions and other major topics in the field of materials and chemical research. The module Materials Studio adopts familiar Microsoft standard user interface, allowing users to directly set and analyze calculation parameters and results through various consoles. At present, Materials Studio software includes the following functional modules: Materials Visualizer: provides all the tools needed to build structural models of molecules, crystals and polymers, can operate, observe and analyze structural models, process data in the form of charts, tables or texts, provides the basic environment and analysis tools of the software and other products supporting Materials Studio. It is the core module of Materials Studio product series. Discover: the computational engine of molecular mechanics in materials studio. Based on the carefully deduced force field, the lowest energy configuration, structure and dynamic trajectory of molecular system can be accurately calculated by using various molecular mechanics and dynamics methods. Compass: a powerful force field, which supports atomic simulation of condensed matter. This is the first ab initio force field parameterized and verified by all kinds of ab initio and empirical data of condensed matter properties and isolated molecules. The structure, conformation, vibration and thermophysical properties of various molecules in isolated or condensed systems can be accurately predicted in a large temperature and pressure range. Amorphous cells: allow to establish a representative model of a complex amorphous system and predict its main properties. By observing the relationship between the structure and properties of the system, we can have a deeper understanding of some important properties of molecules, so as to design better new compounds and new formulas. The properties that can be studied are cohesive energy density (CED), state equation behavior, chain stacking and local chain motion. Reflection: simulating the diffraction patterns of various powders such as X-rays, neutrons and electrons of crystal materials. It can help to determine the crystal structure, analyze the diffraction data and verify the calculation and experimental results. The simulated atlas can be directly compared with the experimental data, and can be updated in real time according to the structural changes. Including powder diffraction index and structure refinement tools. Reflex Plus: It is the perfection and supplement of flex, and the widely verified Powder Solve technology is added on the basis of the standard functions of Flex. Reflex Plus provides a complete set of tools for determining crystal structure from high-quality powder diffraction data. Equilibrium: The phase diagram of single-component system or multi-component mixture of hydrocarbon compounds can be calculated, and the solubility as a function of temperature, pressure and concentration can also be obtained, and the virial coefficient of single-component system can also be calculated. Applicable fields include petroleum and natural gas processing (such as the nature of condensate gas under high pressure), petroleum refining (the nature of heavy hydrocarbon phase under high pressure), gas treatment, polyolefin reactor (product control), rubber (the solubility of different solvents as a function of temperature and concentration). DMol3: A unique density functional (DFT) quantum mechanical program, it is the only commercial quantum mechanical program that can simulate the processes and properties of gas phase, solution, surface and solid, and is applied to many fields such as chemistry, materials, chemical engineering and solid physics. It can be used to study homogeneous catalysis, heterogeneous catalysis, molecular reaction, molecular structure and so on. The solubility, vapor pressure, partition function, heat of fusion and mixing heat can also be predicted. CASTEP: Advanced quantum mechanics program, widely used in ceramics, semiconductors, metals and other materials. It can study the properties of crystal materials (semiconductors, ceramics, metals, molecular sieves and so on). ), the properties of surface and surface reconstruction, surface chemistry, electronic structure (energy band and density of states), optical properties of crystals, point defects (such as vacancies, gaps or substituted doping) and extended defects (grain boundaries) are superior to Cerius2. Materials Studio software has the following advantages over Cerius2: (1) Materials Studio is a simulation software specially developed for researchers in the field of materials science. It can run on a PC and support operating platforms such as Windows 98, 2000, NT, Unix and Linux. (2) Materials Studio software adopts flexible client-server structure. Its core module, Visualizer, runs on the client PC, and the supported operating systems include Windows 98, 2000 and nt. Calculation modules (such as DiscoverAmorphous, Balance, DMol3, CASTEP, etc.). ) runs on the server side, and the supported systems are Window s 2000, NT, SGIIRIX and Red Hat Linux. (3) Low input cost and easy popularization. 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, so as to maximize the use of network resources and reduce hardware investment. This module introduces the basic environment MS.Materials Visualizer, molecular mechanics and molecular dynamics Ms. DiscoverMs. Ms. compass, Ms. amorphous cell, Ms. Forcite, Ms. Forcite and Ms. Gulpms The adsorption equilibrium is described in detail. Crystal, crystallization and X-ray diffraction Ms polymorphism prediction Ms morphology MS X-cell MS Flex MS Flex Plus MS Flex QPA quantum mechanics Ms. DMOL3ms. Ms. Castep, Ms. NMR Castep, Ms. VAMP Polymer and Mesoscopic Simulation Ms. M. S. synthia, Ms. blends, Ms. DPD, Ms. Mesodyn, Ms. Mesopro Quantitative Structure-Property Relationship Ms. QSAR, Ms. QSAR and Ms. DMOL3 Descriptor Basic Environment MS Visualizer provides the construction of molecules, crystals, interfaces, All tools needed for the structural models of surface and polymer materials can operate, observe and analyze the structural models before and after calculation, process data in the form of graphs, tables or texts, and provide basic environment and analysis tools for software, so as to support other products of Materials Studio, which is the core module of 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 as avi files and add them to Office series products. MS4.0 version has added the functions of nanostructure modeling, molecular superposition, molecular library enumeration and so on. Molecular mechanics and molecular dynamics Ms. DiscoverDiscover is the molecular mechanics calculation engine of Materials Studio. It adopts a variety of mature molecular mechanics and molecular dynamics methods, and has been proved to meet the needs of molecular design. Discover is based on several carefully deduced force fields, which can accurately calculate the lowest energy conformation and give the dynamic trajectories of different ensemble structures. Discover also provides a basic calculation method for products such as amorphous cells. 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 a powerful analysis tool, which can analyze the simulation results to obtain various structural parameters, thermodynamic properties, mechanical properties, dynamics and vibration intensity. Ms Compass is the abbreviation of "condensed phase optimization molecular potential for atomic simulation research". It is a powerful force field and supports the atomic simulation of condensed matter. This is the first ab initio force field parameterized and verified by all kinds of ab initio and empirical data of condensed matter properties and isolated molecules. Using this force field, the conformation, vibration and thermophysical properties of various molecules in isolated or condensed systems can be accurately predicted in a large range of temperature and pressure. In the latest version of COMPASS force field, Aelrys adds some parameters of more than 45 kinds of inorganic oxide materials and mixed systems (including the interface between organic and inorganic materials), so that its application field finally includes the organic and inorganic materials that most material science researchers are interested in. 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 establishes a representative model of complex amorphous system and predicts its main properties. By observing the relationship between architecture and properties, some important properties of molecules can be understood more deeply, so as to design better new compounds and new formulas. The properties that can be studied are: cohesive energy density (CED), state equation behavior, chain stacking and local chain motion, terminal distance and radius of gyration, X-ray or neutron scattering curve, diffusion coefficient, infrared spectrum and dipole correlation function. The characteristics of noncell also include: modeling method of arbitrary * * * mixed system (including random mixing of small molecules and polymers), special ability to produce ordered nematic phase and layered amorphous materials (for establishing interface model or meeting the needs of adhesive and lubricant research), finite shear simulation, polarization method to study polarization and insulator behavior, multi-temperature cycle simulation and mixed Monte Carlo simulation. The use of amorphous cells needs the support of Discover molecular mechanics engine. Ms Forcite's advanced classical molecular mechanics tools can be used for fast energy calculation and reliable geometric optimization of molecules or periodic systems. Including Universal, Dreiding and other widely used force fields and various charge distribution algorithms. Support energy calculation of two-dimensional system. In MS4.0 version, rigid body optimization can be carried out, and at the same time, the function of analysis can be carried out. Arc sum. His track file generated by Discover is added. MS.Forcite Plus advanced classical mechanical simulation tool can be used for energy calculation, geometric optimization and dynamic simulation. The above operations can be carried out on structures ranging from simple molecules to two-dimensional surfaces to three-dimensional periods. A complete set of analysis tools can be used to analyze complex properties, such as dipole correlation. In version MS4.0, rigid body optimization and analysis can be performed. Arc sum. Also added his track file generated by Discover. Ms GULP is a lattice simulation program based on molecular force field, which can optimize geometric structure and transition state, predict ion polarizability and calculate molecular dynamics. GULP can handle molecular crystals and ionic materials. GULP can calculate oxides, point defects, doping and voids, surface properties, ion migration, reactivity and the structure of molecular sieves and other porous materials, the properties of ceramics, disordered structures and so on. It can be used in heterogeneous catalysis, fuel cells, nuclear waste treatment, steam electrolysis, gas sensors, automobile exhaust catalysis, petrochemical industry and many other industrial fields. MS. balances 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. Solubility can also be obtained as a function of temperature, pressure and concentration, and the second-order virial coefficient of one-component system can also be calculated. Critical constants and * * * storage curves can be obtained by Ising scaling analysis. Applicable fields include petroleum and natural gas processing (such as the nature of condensate gas under high pressure), petroleum refining (the nature of heavy hydrocarbon phase under high pressure), gas treatment, polyolefin reactor (product control), rubber (the solubility of different solvents as a function of temperature and concentration). In the latest version, a computable system is added: major alcohols, sulfides, mercaptans, hydrosulfides and nitrogen. Ms Sorption used the Grand Canonical Monte Carlo (GCMC) method to predict the adsorption characteristics 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 polymorphism predictor polymorphism is an algorithm used to determine the low-energy polymorphism of crystals. This method can be related to the experimental diffraction data, or it can only use the chemical structure of the material to achieve this goal. Polymorphisms of crystals may lead to different properties, so it is very important to judge which crystal form is more stable or near stable. Small changes in the treatment process will lead to great changes in stability. Similarity selection and clustering algorithms in Polymorph allow users to classify similar models, thus saving calculation time. Mass spectrometry morphology simulates the crystal morphology from the atomic structure of the crystal. It can predict the crystal shape, develop specific doping components and control the influence of solvents and impurities. X-cell is patented by Ms. X-Cell, which is a brand-new, efficient, comprehensive and easy-to-use indexing algorithm. It uses extinction-specific dichotomy to exhaustively search the parameter space, and finally gives a complete list of possible cell parameters. In many cases, it shows a higher success rate than DICVOL, TREOR and ITO. X-Cell can deal with many difficulties in powder diffraction indexing, such as impurity phase, peak position overlap, zero drift, extreme shape Cell and so on. MS.Reflex simulates the diffraction patterns of various crystal materials, such as X-rays, neutrons and electrons. It can help to determine the crystal structure, analyze the diffraction data and verify the calculation and experimental results. The simulated spectrogram can be directly compared with the experimental data, and can be updated in real time according to the structural changes. The indexing algorithms of powder diffraction are Treor 90, DIC Vol 9 1, ITO, X-cell. Structural finishing tools include Rietveld finishing and Pawley finishing. . On the basis of the standard function of Reflex, Ms. FlexPlus added the widely verified Powder Solve technology, providing a complete set of tools to determine the crystal structure from high-quality powder diffraction data. Including powder index, Pawley finishing, structural decomposition and Rietveld finishing. One of the two algorithms, Monte Carlo simulated annealing and Monte Carlo parallel tempering, can be used in the global search process of structures, and the influence of preferred orientation is considered in the solution process. Ms Reflex QPA is a powerful tool for quantitative phase analysis by using powder diffraction data and Rietveld method, and the relative proportions of different components can be determined by powder diffraction patterns of multiphase samples. Used to determine the composition of organic or inorganic materials in chemical or pharmaceutical industry. The unique density functional (DFT) quantum mechanics program of quantum mechanics MS.DMol3 is the only commercial quantum mechanics program that can simulate the processes and properties of gas phase, solution, surface and solid, and is applied to many fields such as chemistry, materials, chemical engineering and solid physics. It can be used to study homogeneous catalysis, heterogeneous catalysis, semiconductor and molecular reactions, and also to predict solubility, vapor pressure, partition function, heat of solution and heat of mixing. The energy band structure and density of states can be calculated. The algorithm based on internal coordinates is robust and efficient, and supports parallel computing. In version MS4.0, a more convenient spin polarization setting is added, which can be used to calculate the magnetic system. Starting from version 4.0, dynamic calculation can also be performed. Ms. CASTEP's advanced quantum mechanics course is widely used in ceramics, semiconductors, metals and other materials. We can study the properties of crystal materials (semiconductors, ceramics, metals, molecular sieves, etc.). ), surface and surface reconstruction properties, surface chemistry, electronic structure (energy band and density of states, phonon spectrum), optical properties of crystals, point defects (such as vacancies, gaps or substitution doping), extended defects (grain boundaries, dislocations), and composition disorder. It can display the three-dimensional charge density and wave function of the system, simulate STM images and calculate the differential charge density. In version MS4.0, a more convenient spin polarization setting is added, which can be used to calculate the magnetic system. Since version 4.0, the infrared spectrum of solid materials can also be calculated. MS.NMR CASTEP predicts NMR chemical shift and electric field gradient tensor by first-principles DFT theory. This method is suitable for calculating NMR shifts on the surfaces of molecules, solids and many types of materials, including organic molecules, ceramics and semiconductors. Ms VAMP's semi-empirical molecular orbital program is suitable for organic and inorganic molecular systems. Many physical and chemical properties of molecules can be calculated quickly, and the calculation speed and accuracy are between the molecular mechanics method based on force field and the first principle method of quantum mechanics. Fast VAMP program can provide a good initial structure for DFT program to optimize the structure accurately. The optimized DFT structure can be used to calculate various properties and spectra of VAMP. VAMP can also provide parameters for molecular dynamics simulation. In version MS4.0, ZINDO Hamilton function is introduced, which can be used to calculate the ultraviolet spectrum of organometallic systems containing transition metals. Polymer and mesoscopic simulation. Ms. Synthia can quickly predict the quantitative structure-property relationship software package of many properties of polymers. For homopolymer and random polymer, a series of properties from migration to mechanical properties can be predicted. MS.Blends Blends can be used to predict the miscibility of solvent and polymer systems, and can well give the stability of these systems in the manufacturing process. This simulation technique can predict the thermodynamic properties of binary mixtures from their chemical structures and generate phase diagrams to determine the stable regions. As a rapid screening tool, the mixture can develop a stable product formula and reduce the number of experiments. Ms. DPD's Dissipative Particle Dynamics (DPD) is a dynamic program that simulates a fluid particle system including all hydrodynamic interactions. The coarse graining method of potential energy makes it possible to simulate large space-time scale systems. DPD adopts periodic boundary conditions, which makes the simulation of infinite system more effective. The plane wall can be used to study the influence of system limitation, and the Lees-Edwards periodic boundary 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 by visual interface or numerical results. MS.MesoDyn MesoDyn is a mesoscale dynamic method, which is used to study large-scale systems that span long-term processes. This method uses the composition density field method derived from chemical composition gradient and Longman noise. MesoDyn program can be used to study the microphase separation, micelle and self-assembly process of the system The shear stress and finite influence of fixed geometry can be studied. MesoDyn's applications include: coatings, cosmetics, mixed polymer materials, surface solvents, compound drug delivery and other fields. MS.MesoPro MesoProp is a new tool to predict the macroscopic properties of multi-component nanostructured materials, which can study polymers, surfactants and continuous phases, thus being applied to the development of surface coatings, adhesives, sealants, artificial rubber, cement, composite materials, gels and laminates. As a research tool that can relate the properties of pure components and complex mixtures, MesoProp can be used for formulation design and simulation research related to physical interaction between block polymers, polymer surfactants, nanostructured polymer mixtures and membrane interfaces. QSAR QSAR module is a comprehensive tool set for generating statistical regression models between experimental information ("activity") and molecular level features ("descriptors"). You can use the Materials Studio program to calculate the descriptors of molecules and establish the connection between attributes and descriptors. This mathematical model can be used to predict the activity of unknown substances. Descriptors of processing conditions and recipe data can also be included. The additional function of this module allows users to study the differences and correlations between descriptors and activities of training sets. QSAR descriptors cover a wide range. It can use descriptors of other modules of Materials Studio, including Forcite, VAMP and FAST descriptors. These descriptors make it possible to accurately simulate various properties of materials. Besides the basic regression algorithm, we can also use the flexible genetic algorithm (GA). This method is an ideal method to minimize multiple regression, and it is of great value when dealing with large data sets. This method uses the theory of "survival of the fittest" to work: those descriptors that have an impact on activity can enter the next generation, while those that have no impact will die out. Preserved orthogonal descriptors will produce more accurate models. Ms qsarplus added quantitative descriptors and neural network algorithms to the MS QSAR function. The descriptors of MS.DMol3 use the descriptors of molecules and periodic systems calculated by the quantum mechanics module DMol3 to further expand the research scope of QSAR. These descriptors related to reactivity include the Fukui function descriptors of atoms, which are used to describe the electrophilicity, nucleophilicity and sensitivity of a single atom to free radical reactions; Periodic system descriptors, including lattice energy and density of states descriptors, can well characterize the related properties of crystals.