Advanced Molecular Simulation Technology
Accelerate your material research and development with cutting-edge computational methods, reducing costs and shortening cycles.
Trusted by 50+ companies worldwide
Why Choose Our Molecular Simulation Services
We combine advanced computational methods with professional expertise to provide high-quality simulation analysis for your research and development
High Efficiency
Reduce R&D cycles by 30-50% through computer-aided design and simulation, accelerating product launch.
Cost Saving
Significantly reduce experimental costs, typically saving 40-60% compared to traditional R&D approaches.
Innovation
Discover new material properties and mechanisms that are difficult to observe through traditional experimental methods.
Expert Team
Our team consists of PhD-level experts with extensive experience in computational chemistry and materials science.
Our Simulation Services
Comprehensive molecular simulation solutions tailored to your specific research and development needs
Material Property Prediction
Precisely predict mechanical, thermal, and electrical properties of materials through molecular dynamics simulation, reducing experimental trials.
- Mechanical properties (strength, toughness, etc.)
- Thermal stability and conductivity
- Electrical and optical property analysis
Novel Material Screening
Utilize high-throughput computation and molecular simulation to rapidly screen potential candidate materials, narrowing experimental scope.
- Multi-component system screening
- Structure-property relationship analysis
- Optimization of formulation and synthesis
Reaction Mechanism Study
Deeply explore chemical reaction pathways and mechanisms to reveal reaction essence and provide theoretical basis for optimization.
- Reaction pathway analysis and energy barrier calculation
- Catalyst active site identification
- Reaction condition optimization recommendations
Database Construction
Build exclusive material databases for clients, integrating simulation and experimental data to support AI-driven material design.
- Material property database development
- Data visualization and analysis tools
- AI model training data support
Research Collaboration Support
Provide professional simulation technical support for university laboratories to facilitate research projects and high-level paper publication.
- Complex system simulation calculations
- Research program design and optimization
- Paper data interpretation and support
Molecular Structure Property Calculation
Calculate key structural properties to understand molecular behavior and guide rational materials design.
- Bader charge and electron density analysis
- HOMO-LUMO orbital calculations and analysis
- Gibbs free energy and thermodynamic property prediction
Simulation Capabilities
Explore our diverse simulation capabilities across various fields and applications
Molecular Dynamics Simulation - Electric Field
Study the behavior of molecules under external electric fields, with applications in energy storage and molecular electronics.
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Machine Learning Assisted Materials Design
Leverage AI and machine learning to accelerate materials discovery and property prediction.
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Adsorption Calculations
Model and analyze adsorption processes for applications in gas separation, catalysis, and environmental remediation.
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Free Diffusion
Study molecular diffusion in various environments, important for understanding transport phenomena in materials.
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Molecular Dynamics Simulation - Pressure Field
Investigate material properties under high pressure conditions, relevant for geophysics and materials engineering.
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Material Structure Property Calculation
Calculate and analyze key properties of materials to guide rational design and optimization.
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Whether you want to learn more about our services or have specific project requirements, we welcome your contact
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Ready to Accelerate Your Materials R&D Process?
Contact us to learn how molecular simulation technology can reduce R&D costs, shorten development cycles, and enhance competitiveness
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