# Simulation Calculation

The calculation of material structure and properties makes the research and development of materials more directional and forward-looking, contributes to the original innovation, and can greatly improve the research efficiency.

### Material simulation calculation platforms

- Materials Studio
- VASP
- Gaussian
- Discovery Studio

Materials Studio material simulation software takes the visual window interface as the core, and mainly includes quantum mechanics module, classical molecular mechanics, dynamics module, mesoscopic dynamics module, Monte Carlo method module, quantitative structure-activity relationship module and crystal morphology and structure prediction module.

VASP is a complex package for performing ab-initio quantum-mechanical molecular dynamics (MD) simulations using pseudopotentials or the projector-augmented wave method and a plane wave basis set.

The main functions of VASP include:

Structural properties | Lattice structure parameters: bond length, bond angle, lattice constant, atomicposition |

Electronic properties | Electronic structure: energy level, charge density distribution, energy band andelectronic density of states, electron local function |

Mechanical properties | Bulk elastic modulus and elastic constant |

Dynamicsand relaxation | AB initio molecular dynamics: Born-Oppenheimer molecular dynamics Ion relaxation methods: Quasi-Newton, conjugate gradient, Damped molecular dynamics |

Latticedynamic properties | Phonon spectrum, etc. |

Magnetic | Colinear and non-collinear magnetic Spin-orbit coupling |

Optical properties | Calculation of dielectric tensor by RPA and TD-DFT |

The main application object of quantitative simulation based on Gaussian software is isolated system, that is, the structure and properties of aperiodic structures are calculated and analyzed. By using the calculation results of Gaussian, combined with appropriate analysis methods or analysis software, we can get a lot of information about the energy, electrostatic potential, molecular orbital, electronic structure, vibration form, excited state and so on, or can be used to find the transition state and reaction path of the reaction.

Discovery Studio^{TM} (DS) is a professional molecular simulation software for life sciences. The current main functions of DS include protein characterization (including protein-protein interaction), homologous modeling, molecular mechanics calculation and molecular dynamics simulation, structure-based drug design tools (including ligand-protein interaction, new drug design and molecular docking), small molecule-based drug design tools (including quantitative structure-activity relationship, pharmacophore, database screening, ADMET) and the design and analysis of the combined library.

### Projects that can be simulated calculation

- Geometry: bond length, bond angle, lattice parameters, stable configuration, surface reconstruction, defects, vacancies, active sites,
*etc*. - Electron related properties: HOMO/LUMO energy level, band structure, conduction band, valence band location, DOS, electron cloud density, carrier mobility, Fermi level, work function,
*etc*. - Kinetic/thermodynamic properties: adsorption energy, doping energy, binding energy, decomposition energy, thermodynamic Gibbs free energy,
*etc*. - Biological simulation: polysaccharide molecular docking, molecular surface calculation, biological enzyme catalyst calculation, protein interaction analysis, transmembrane transport mechanism calculation and so on.
- Finite element simulation comsol: multi-physical field simulation.

### Our scope of services includes but is not limited to:

- DFT Molecular Dynamics Simulation
- First Principles
- Finite Element Analysis (FEA)
- Quantum Chemistry
- Geometric Configuration
- Electronic-Related Properties
- Dynamic/Thermodynamic Related Properties
- Bio-Related Simulation
- Material Modeling

-COMSOL

-Bond Length

-Bond Angle

-Lattice Parameters

-Stable Configuration

-Surface Reconstruction

-Defects

-Vacancies

-Active Sites

-HOMO / LUMO Energy Level

-Energy Band Structure

-Conduction Band

-Valence Band Position

-DOS

-Electron Cloud Density

-Carrier Mobility

-Fermi Level

-Work Function

-Adsorption Energy

-Doping Energy

-Binding Energy

-Decomposition Energy

-Thermodynamic Gibbs Free Energy

-Polysaccharide Molecular Docking

-Molecular Surface Calculation

-Biological Enzyme Catalysis Calculation

-Protein Interaction Analysis

-Transmembrane Transport Mechanism Calculation

### Our service cases

- First-principles calculation
- Calculation of electronic properties
- First principles calculate the magnetic properties of materials
- Calculate the energy band structure and electronic properties of materials
- First-principles calculations of mechanical, electrical and thermal properties of two-dimensional and three-dimensional structures
- Prediction of crystal structure
- First-principles calculation of the interface energy and strain energy of the two phases and calculation of the formation enthalpy of a certain composite precipitate phase
- Adsorbed gas on graphene surface
- Calculation of cathode material for metal ion battery
- Metal material calculation simulation
- Use DeForm, Fluid Fluent and other software to calculate and simulate the temperature field, stress and strain field of the material during rolling, forging, extrusion, and drawing
- Phase transition simulation and precipitation calculation of metallic materials
- Use JMat, Materials Studio and other software to calculate the mechanical properties and thermodynamic properties of metal materials
- Finite element simulation
- Under alternating stress, the stress distribution between the film and the interface of different substrates
- Calculate the band structure diagrams of phononic crystals and photonic crystals with the help of finite element method
- Simulate the surface charge distribution of conductive nanofibers when a certain voltage is applied
- Molecular dynamics calculation services
- Lammps molecular dynamics calculation
- Interaction analysis
- Analysis of physical and chemical properties such as energy, volume, pressure, temperature and density monitoring
- Calculation of binding free energy
- Fluid calculation simulation
- Biological swimming simulation: sperm, fish, elastic plate vibration, flag waving mechanism,
*etc*. - Cell deformation and group movement simulation: research on the mechanism of manipulation, movement, deformation, and distribution of various cells in blood vessels and on microfluidic chips
- Droplet driving simulation (multiphase flow): multi-component fluid dynamics such as the driving of droplets in microchannels, the capillary action of different wall surfaces and droplets
- Multi-particle complex dynamic system simulation: research on the interaction between particles, particle inertial focusing, mixing and other mechanisms
- Quadfasel, A.;
*et al*. Computer-Aided Material Design for Crash Boxes Made of High Manganese Steels.*Metals*9.7 (2019): 772.

The finite element analysis of metal materials, nonmetallic materials and composite materials is made by ANSYS and ABAQUS. Our service cases:

### T,C&A Lab

Simulation calculation has become the task of experts, with the support of the most advanced software platform and expert team, T,C&A Lab is committed to helping customers with material simulation calculation. Welcome to contact our experts for consultation.

### Service Process

**Reference**

Note: this service is for Research Use Only and Not intended for clinical use.