2D Materials / Alfa Chemistry
2D Material Simulation Computing Service
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2D Material Simulation Computing Service

Alfa Chemistry specializes in offering researchers cost-effective and mature two-dimensional (2D) material simulation computer services. We are particularly interested in 2D material catalysis and novel energy sectors. We provide 2D material science customers with comprehensive solutions in data modeling and computational simulation, property prediction, and mechanism exploration by combining first-principles calculations and molecular dynamics methods with LAMMPS, CP2K, Gaussian, VASP, and other simulation software. It offers solutions and services to help companies improve their management, decision-making, and innovation capabilities in areas such as R&D and modification of new materials, design, and preparation of high-efficiency nanocatalysts, and it encourages the growth of chemistry and materials disciplines. Please contact us as soon as possible so that we can help you with your 2D material testing!

2D Materials Computational Solutions

Alfa Chemistry offers a total solution for 2D material computational simulations including but not limited to the following.

Geometric PropertiesStructural parameters (bond lengths, bond angles, lattice parameters, atomic positions), stable configurations, etc.
Electronic PropertiesEnergy band structure, the electron density of states, charge density distribution, electron localization function, electron density difference, carrier mobility, HOMO/LUMO, etc.
Optical PropertiesDielectric constant, absorption curve, refractive index, FDTD simulation, etc.
Surface PropertiesSurface adsorption energy, surface energy, surface reconstruction, defects, and other structures, STM simulations, reaction mechanisms, etc.
Mechanical PropertiesModulus of elasticity, elastic constants, hydrodynamic calculations, etc.
Other PropertiesLattice dynamics properties (phonon spectra), excited states of material systems (GW quasiparticle corrections).
Molecular Dynamics SimulationInterface properties (diffusion coefficient, viscosity coefficient, etc.), infrared spectrum, power spectrum, etc.

Alfa Chemistry can also do quantum chemical calculation methods such as HF calculations, density functional theory DFT calculations, and so on.

The process of graphene nucleation and growth on Cu(111) surface simulated by classic MD.Fig 1. The process of graphene nucleation and growth on Cu(111) surface simulated by classic MD. (Zhang L, et al. 2017)

You weren't able to locate what you were looking for? Because of our diverse skill set, we can provide one-of-a-kind solutions. Please contact us to discuss your requirements.

Why Us

To anticipate, evaluate, and study the structure, characteristics, and behavior of materials, Alfa Chemistry employs simulation software. First-principles quantum mechanical calculations, energy minimization, molecular dynamics, Monte Carlo, kinetic mean-field density generalized theory, and finite element approaches are among the techniques we employ. We've looked at self-assembled systems, superconductors, semiconductors, shape memory alloys, intermetallic compounds, and certain metals, to name a few.

Alfa Chemistry has currently provided several high-quality solutions to over a hundred materials companies, university groups, and laboratories, involving over a hundred materials theoretical computational simulations of multiphase catalysis, lithium-sulfur cell adsorption at various activation sites, functional nanomaterials energy band structure, adsorption energy, bond length, and charge density.

Sample Preparation

  • State-of-the-Art Materials Simulation Technology - We provide simulation services using cutting-edge material simulation software. We are constantly upgrading and introducing new simulation methods to our existing services.
  • Professional Consulting & Technical Support - From start to completion, professional experts are available to assist you with your material simulation needs.


  1. Gao J, et al. (2017). "Computational Understanding of the Growth of 2D Materials." Advanced Theory and Simulations. 1(11): 1800085.

Our Advantages

High Quality

High Quality







Alfa Chemistry provides cost effective, high quality and hassle free services to our clients worldwide. We guarantee on-time delivery of our results.

If you have any questions at any time during this process, please contact us. We will do our best to meet your needs.

Please kindly note that our products are for research use only.