COMPUTATIONAL SIMULATION

Compute simulation services

Structure, machinery, transport and performance analysis around atomic, molecular, material, interface and engineering processes.

Main calculation orientation

Periodic DFTGaussian Quantum ChemistryClassic molecular dynamics.AIMDFreedom to sample and enhanceCOMSOL/ Limited Dollar

Supportable research issues

  • Material Geometry Optimization, stability, defects, interfaces and adsorption configuration comparisons.
  • Catalysing response pathways, transition patterns, power bases, thermodynamics and electronic structure analysis.
  • Spread, adsorption, accumulation, distribution and selective transport in membrane and solution systems.
  • Charge transfer, solvation and ion behaviour in batteries, electrocatalytics and interface systems.
  • Heat transfer, transfer, fluids, electric field and structural coupling in the course of the project.

Suggested material

Research objectives, initial structure or composition, methods to be used, systems to be compared, target indicators, references, graphs or reporting requirements, and expected completion time.

Typical delivery

Description of models and parameters, optimized structure, raw output, key data tables, scientific charts, interpretation of results and stages or final reports. Specific elements are confirmed by project.

Relevant guidance

What do you need before DFT calculates the project??How to define molecular dynamics simulations?
Technology needs assessment

A description of the research issues, then a methodology and workload.

Existing submissions, target indicators and expected time frames to facilitate the development of implementable programmes.

Liaison consultants