Materials Studio introduction

Materials Studio (MS) is a full-scale material simulation platform under the Dassault BIOVIA brand. MS has excellent operation interface, which can quickly realize model construction, parameter setting and visual analysis of results. MS integrates a variety of simulation techniques and integrates more than 20 functional modules to achieve full-scale scientific simulation research from electronic structure analysis to macro performance prediction. With the updates over the years, MS has become more perfect in terms of function, efficiency, accuracy, and user experience. Perl scripting makes MS more flexible in computation and analysis.

MS users cover energy, materials, physics, chemistry, chemical, pharmaceutical and other fields, so far published more than 46,000 papers in internationally renowned journals.

Literature search website:
https://www.3ds.com/products-services/biovia/references/

Visualizer Interface function

The whole software uses the basic graphical operation interface, document management, modeling tools, model display, result rendering, script editing and other functions.

Documents: tables, pictures, scripts, text, HTML, perl scripts, etc.

Model format: xsd, CIF, mol, mol2, pdb, car;

3D models: clusters, small molecules, polymers, nanotubes, crystals, surfaces, interfaces, amorphous multi-components, electrodes;

 

 

Quantum mechanic modules
VAMP

VAMP is a semi-empirical quantum mechanical program based on the linear combination method of atomic orbitals. It simplifies the calculation by ignoring some of the less important atomic orbital overlap integrals or substituting some of the orbital overlap integrals with empirical parameters. The electron density, electrostatic potential, UV-VIS spectrum, entropy enthalpy thermodynamic properties and orbit of the aperiodic system can be calculated. VAMP is mainly used to simulate organic and inorganic molecular systems, and it can quickly calculate a variety of physical and chemical propertie.

 

DMol3

 

DMol3 describes the electronic states of the system using linear combination of atomic orbitals. This method takes into account both computational accuracy and efficiency, making DMol3 an efficient and practical quantum mechanics program. It can predict the electronic structure, optical, mechanical, thermodynamic properties of materials, as well as chemical reactions in gas phase, solution, surface and other solid environments, and is suitable for solving various problems in chemistry, chemical industry, biology, materials, physics and other fields, especially in the field of chemical reaction mechanism and catalysis.

 

 

CASTEP

CASTEP is an advanced quantum mechanics program based on density functional theory developed by a team at the University of Cambridge. The program uses the plane wave function to describe the electron state, and uses the pseudopotential to replace the inner electron, also known as the plane wave pseudopotential method. It is suitable for solving various problems in solid state physics, material physics, material science, chemistry and chemical industry. The research objects involved include semiconductor, ceramic, metal, molecular sieve and other crystal materials, as well as doping, dislocation, interface, surface and other defect structures.

 

DFTB+

 

DFTB+ is a semi-empirical quantum mechanics program that combines the accuracy of the density functional method (DFT) with the efficiency of the compact bound method (TB), in which the atomic orbital wave function and the interaction potential between atomic nuclei are based on the results of DMol3. DFTB+ can simulate thousands of atomic systems, which is a simulation method for solving various problems in the fields of electronics, catalysis, chemistry and chemical industry. DFTB+ has its unique advantages for the problem that the traditional quantitative calculation of reaction kinetics is convenient. The research objects involved include organic molecules, clusters, insulators, semiconductors, metals, and even biological macromolecules and other aperiodic and periodic systems.

 

ONETEP

 

ONETEP is a quantum mechanical program developed by a team at the University of Cambridge for large systems (>500 atoms). The key technique is to use non-orthogonal generalized Wannier function instead of plane wave function to calculate, so that the time of simulation calculation is linear with the size of the system. ONETEP is also known as the quantum mechanical method of linear scaling. The electron state density, electron local function, optical property, electron excited state, orbit and layout of the system can be calculated. Its application scope mainly includes surface chemistry, macromolecular systems (proteins, DNA, antibodies) and other composite materials, nanomaterials and semiconductor, ceramic material defects.

FlexTS

FlexTs is a complex transition state automatic search module, which can make the calculation of catalytic reaction path more simple and intelligent. It only needs to provide the initial and final structure of the catalytic reaction. FlexTS can provide a complete reaction path and output the structure and energy of the intermediate state, and the acquisition of these parameters can be more convenient for the calculation and study of reaction kinetics. FlexTS improves the computational accuracy and efficiency of catalytic reaction work. Moreover, the calculation convergence is better, which greatly simplifies the confirmation of the intermediate structure of the calculated catalytic reaction. The stable response of the algorithm to very low energy barrier can also be obtained by FlexTs search. The computing engines of this module are DMol3 and DFTB+.

 

Quantum Mechanics & Molecular Mechanics module

QMERA

QMERA is a program that combines the accuracy of quantum mechanics methods with the efficiency of classical simulation methods, and divides the quantum mechanics region and the molecular mechanics region in the calculation model. Then call the DMol3 module and GULP module respectively. QMERA provides a variety of ways to solve the coupling problem between two regions. It can study the system containing thousands of atoms, and obtain the electronic structure of the core part, possible chemical reaction mechanism, ultraviolet spectrum, infrared spectrum and other information under the condition of fully considering the influence of surrounding atoms. This method has more advantages than traditional quantization methods in the study of heterogeneous catalysis, surface interface adsorption, polymer interaction and biomolecular activity.
 

Molecular mechanics Dynamics module

COMPASS

COMPASS is a powerful force field that supports atomic simulations of condensed matter materials. COMPASS is the first ab initio force field to use the parameterization and verification of condensed phase properties, in addition to ab initio and empirical data for various isolated molecules. COMPASS can accurately predict the structure, conformation, vibration and thermophysical properties of a variety of single molecules and their condensed states over a wide range of temperatures and pressures. Includes support for ionic liquids, heterocyclic molecules and other special systems, currently only COMPASSIII in MS 2023.

Blends

Blends is a program based on force field that uses the extended Flory Huggins model to estimate the compatibility of binary mixture systems, which can effectively shorten the process exploration cycle. These binary mixtures include solvent-solvent, polymer-solvent, and polymer-polymer. This simulation technique can predict the thermodynamic properties of binary mixtures directly from their chemical structures. As a quick screening tool, Blends can reduce the number of tests while developing a stable product formula. It plays an important role in the fields of binder, medicine, cosmetics and other materials preparation.

 

Conformers

 

Conformers is a molecular mechanics-based method for searching the conformational space of aperiodic molecular systems to obtain rational low-energy conformational sampling. The main degree of freedom studied is the set of rotatable torsion angles of molecular systems. And it has certain analytical function, which can establish the relationship between molecular conformation and its energy, dipole moment and rotation radius.

Sorption

Sorption is a program based on the Grand Canonical Monte Carlo (GCMC) method to predict the adsorption of single or mixed components in microporous and mesoporous materials. Porous materials include molecular sieve, aluminate, clay, nanotube, polymer film, activated carbon, COF, MOF and other materials; Sorptior can directly provide adsorption isotherm, adsorption capacity, adsorption heat, Henley constant and other properties, which can be applied to many research fields such as catalysis, gas separation, gas sensor and ion exchange.

 

 

Adsorption Locator

Adsorption Locator is a program that uses Monte Carlo annealing method to search the most stable adsorption conformation of adsorbent on adsorbent materials, and it can obtain the stable adsorption conformation of adsorbent sites and adsorbent. It has theoretical significance in the fields of surface corrosion, catalyst design and crystal morphology.

 

Amorphous Cell

 

Amorphous Cell module is a tool that uses the Monte Carlo method to set up the amorphous model. It can be used to build blend models, solution models, composite materials models, solid-liquid/solid-gas interface models, and pore filling models with various fractions and different ratios.

Forcite Plus

Forcite Plus is a molecular mechanics and molecular dynamics simulation program. The thermodynamic, kinetic and mechanical properties of polymer, solution and metal systems under different temperature and pressure conditions are studied by force field method. Support PCFF, CVFF, UFF, Dreiding, COMPASS, DaiKongLiLiu, FinnisSinclair, SuttonChen, ZhouJohnsonWadley and other force fields. The calculation tasks include: energy calculation, geometric optimization, dynamics, shear/restricted shear, mechanical properties, free energy of solution; Supports GPU computing.

GULP

GULP is a molecular mechanics and molecular dynamics simulation program. It can calculate various properties of various material systems with zero-dimensional, one-dimensional, two-dimensional and three-dimensional structures. GULP has a variety of highly targeted potential functions, such as Bush, Lewis potential, multiple atom embedding potential (EAM) and modified embedding potential (MEAM), ClayFF for clay minerals, Brenner, Tersof for carbon materials, and ReaxFF for chemical reactions. GULP also provides tools for fitting and editing potential functions to improve the accuracy of simulation calculation.
 

Mesoscopic modules

Mesocite

Mecocite is a coarse-grained molecular dynamics (CGMD) and dissipative particle dynamics (DPD) method with Martini, Martini 3, and Shinoda2007 force fields. The parameterization of Martini 3 extends the power of mesoscale force fields to various systems. These systems can be membrane materials transmembrane proteins to polymer membranes, large nanostructures, and small molecular structures to ionic configurations. Taking into account the chemical properties of each particle, the Martini 3 force field introduces more types of force fields and van der Waals interactions between mesoscale particles (beads). The Martini 3 is more powerful than the previous version. In addition, the mesoscopic simulation tool with soft condensed materials as the main research object relies on the advantages of mesoscopic methods in time and space scale. Mecocite can more quickly study the effects of additives, solvents, monomer types and component ratios on the structure, thermodynamic properties and diffusion properties of various homopolymers and block dendrimers. It has important applications in the field of controlled release of composite materials, coatings, cosmetics and drugs. This module supports GPU computing.