02 SIMULATION

Computational Simulation

Computational Fluid Dynamics

Custom Computational Fluid Dynamics

For flow fields, heat transfer, mass transfer and multiphase processes, we deliver models, boundary conditions, field distributions and analytical interpretation.

First-Principles Calculations

Custom First-Principles Calculations

Covers publication-grade results including structural optimization, adsorption energies, band structures, density of states, charge analysis and reaction pathways.

Molecular Dynamics

Molecular Dynamics and AIMD Customisation

Covers interfacial behavior, diffusion, adsorption, solvation and dynamic stability, with trajectories, statistical curves and configuration snapshots.

More calculation directionComputational Fluid Dynamics First-Principles Calculations Molecular Dynamics Multiphysics and Finite Element Simulation Quantum Chemistry and Molecular Calculations

ADVANCED COMPUTATIONAL SCIENCE

Advanced Computational Simulation

Publication-grade DFT / MD / AIMD and mechanistic analysis for catalysis, membrane separation and complex environmental interfaces.

View all representative cases

Catalysing Mechanism and Deficiencies Project representative case

CATALYSIS & DEFECT ENGINEERING

Catalytic Mechanisms and Defect Engineering

Oxygen vacancies, single-atom/active sites, interfacial electron transfer, reaction pathways and PMS/O₃/PI activation mechanisms.

Active Sites · Defects · Electron Transfer · Reaction Pathways

Case on behalf of

DFTDOS/PDOSBaderNEB

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Membrane separation and molecular interface represent cases

MEMBRANE & MOLECULAR INTERFACE

Membrane Separation and Molecular Interfaces

Multiscale relationships among interfacial polymerization, free volume, diffusion, solvation and membrane structure–transport–selectivity.

Interfacial Polymerization · Free Volume · Diffusive Transport · Selectivity

Representative case — Environmental Science & Technology

MDFree VolumeMSDDFT

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Complex pollutant interface response representative case

COMPLEX INTERFACIAL REACTION

Interfacial Reactions of Complex Contaminants

Enrichment, coupled reactions, C–F bond activation and barrier analysis for PFAS, heavy metals, microdroplets and complex environmental interfaces.

Interfacial Enrichment · · C–F Bond Activation · Reaction Barrier

Journal of the American Chemical Society

MDDFTCI-NEBESP

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CUSTOM ADVANCED SIMULATION

Custom Advanced Simulation

For non-standard scientific issues, analysis by combination of scientific issues DFT, MD, AIMD, response path and multiscale.

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Source of representative case: Nature Communications · JACS · Environmental Science & Technology · Angewandte Chemie · Advanced Functional MaterialsView all representative cases

Compute Simulation Classification

Computational Simulation

Computational Fluid Dynamics

CFCD simulations of flow, temperature, pressure, flow, heat transfer, combustion and particle tracks, etc..

14 items

Computational Simulation

First-Principles Calculations

Geometry Optimization, electronic structure, state density, energy band, differential charge density, Bader and response path.

37 items

Computational Simulation

Molecular Dynamics

RDF, MSD, diffusion, free energy, interface wetting, solution/polymer/electrical structure simulation.

29 items

Computational Simulation

Multiphysics and Finite Element Simulation

Thermal-power-electrical coupling, fatigue, fracture, contact, frequency and reliability simulation.

13 items

Computational Simulation

Quantum Chemistry and Molecular Calculations

Molecular Geometry Optimization, ESP, IGMH, spectrometry, reaction thermodynamics and interaction analysis.

6 items

PROJECTS

Representation of items

Computational Fluid Dynamics

Custom Computational Fluid Dynamics

Custom CFD: model files, meshes and boundary conditions, field distribution plots, and interpretation of results

First-Principles Calculations

Custom First-Principles Calculations

First principle calculation customization: structure/parameter documentation, key values, paper-level results chart and methodological description

Molecular Dynamics

Custom Molecular Dynamics

Molecular dynamics customization: trajectory or statistical data, results curve/construct and description of methods

Multiphysics and Finite Element Simulation

Custom Multiphysics and Finite Element Simulation

Physico-field and limited meta-feature customization: model files, materials and payload parameters, cloud maps and results description

Quantum Chemistry and Molecular Calculations

Custom Quantum Chemistry and Molecular Calculations

Quantum chemistry and molecular computation customization: input/output files, key values, results maps and description of methods

Computational Fluid Dynamics

Nanofluid Flow and Heat Transfer Simulation

Nano fluid flow and heat transfer simulation: model files, grids and boundary conditions, field distribution maps and results description

Computational Fluid Dynamics

Streamline Distribution

Flow distribution: model files, grids and boundary conditions, field distribution results and results description

Computational Fluid Dynamics

Pressure Distribution

Pressure Distribution: model files, grids and boundary conditions, field distribution results and results description

Computational Fluid Dynamics

Velocity Distribution

Velocity Distribution: model files, grids and boundary conditions, field distribution results and results description

Computational Fluid Dynamics

Temperature Distribution

Temperature Distribution: model files, grids and boundary conditions, field distribution results and description of results

Computational Fluid Dynamics

Turbulence Intensity

Turbulence Intensity: model files, grids and boundary conditions, field distribution results and results description

Computational Fluid Dynamics

Vorticity Distribution

Vorticity Distribution: model files, grids and boundary conditions, field distribution results and results description

Computational Fluid Dynamics

Multiphase Flow Simulation

Multiphase Flow Simulation: model files, grids and boundary conditions, field distribution results and results description

Computational Fluid Dynamics

Heat Transfer Analysis

Thermal analysis: model files, grids and boundary conditions, field distribution results and results description

Computational Fluid Dynamics

Combustion Simulation

Combustion simulations: model files, grids and boundary conditions, field distribution results and description of results

Computational Fluid Dynamics

Mixing Efficiency Analysis

Mixing Efficiency Analysis: model document, grid and boundary conditions, map of field distribution results and description of results

Computational Fluid Dynamics

Particle Trajectory Tracking

Particle Trajectory Tracking: model file, grid and boundary conditions, field distribution results map and results description

Computational Fluid Dynamics

Pump and Fan Simulation

Pumps and wind machine simulations: model files, grids and boundary conditions, map of field distribution results and description of results

First-Principles Calculations

Crystal Structure

Crystal Structure: structure/parameter documentation, key values, paper-level results chart and methodological description

First-Principles Calculations

Adsorption Configuration

Absorption configurations: structure/parameter documents, key values, paper-level results maps and methodological descriptions

First-Principles Calculations

Adsorption Energy

Adsorption Energy: structure/parameter documents, key values, paper-level results chart and methodological description

First-Principles Calculations

Band Structure

Structure: Structure/parameter document, key values, paper-level results chart and methodological description

First-Principles Calculations

DOS

DOS: Structure/parameter document, key values, paper-level results chart and methodological description

First-Principles Calculations

PDOS

PDOS: Structure/parameter document, key values, paper grade results chart and methodological description

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