Diffusion Properties Calculation

Diffusion is the net movement of anything (e.g., atoms, ions, molecules, energy), usually from a region of high concentration to a region of low concentration. Diffusion is driven by a gradient of Gibbs free energy or chemical potential. Calculations of diffusion properties include the use of first-principles methods to calculate the diffusion coefficients of atoms or molecules in a material. At CD ComputaBio, we offer comprehensive diffusion properties calculation services to our clients, using advanced computational methods to deliver accurate and reliable results.

Figure 1. Diffusion.Figure 1. Diffusion.


We offer the following calculation method according to you scientific needs:

Diffusion Properties Calculation

  • Nudged elastic band (NEB) method
  • Climbing image nudged elastic band (CI-NEB) method
  • Molecular dynamics (MD) method

Services Items

  • Activation energy calculation service
    We provide services to calculate the activation energy f for the movement of atoms or molecules inside a material. This information helps researchers to understand the energy barriers that need to be overcome to initiate diffusion.
  • Transport characterization services
    We analyze the diffusion properties of different materials to determine their transport characteristics, including electrical conductivity, ionic mobility, and thermal conductivity.
  • Reaction kinetics analysis services
    We use diffusion property calculations to study the reaction kinetics of materials, including dissociative adsorption, surface reactions, and catalytic reactions.
  • Diffusion coefficient calculation:
    We use a first-principles approach to calculate the diffusion coefficient of an atom or molecule in a material.

Systems Available

Our diffusion property calculation service covers a range of materials, including

  • Solid systems: We calculate the diffusion properties of atoms or molecules within a solid, which is useful for understanding mass transport in materials.
  • Surface systems: We analyze the diffusivity of molecules adsorbed on surfaces to inform understanding of the reactivity of catalysts, sensors, and other functional materials.
  • Liquid systems: We also provide calculations of the diffusion properties of liquids, including diffusion coefficients, activation energies, and transport properties.


  • Diffusion Coefficient Value
  • Activation Energy Values
  • Transport Properties Analysis
  • Raw data
  • Data Analysis
  • Related images

Our Advantages

Our team has experience working with various software packages and algorithms, allowing us to choose the best method for each project. We also have expertise in analyzing diffusion properties data, providing valuable insights into material behavior.

Algorithms and Software

At CD ComputaBio, we use advanced algorithms and software packages to perform accurate and efficient diffusion properties calculations. Some of the software packages we use include:

  • VASP
  • Quantum ESPRESSO

Why Choose Us?

At CD ComputaBio, we are committed to providing our clients with high-quality diffusion properties calculation services. Our expertise, state-of-the-art software, customized solutions, and timely delivery make us a trusted partner for research projects. Contact us today to learn more about our services and how we can help you with your research.

* For Research Use Only.