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Van der Waals Interaction Simulation


Van der Waals effect is dominant for the interaction between non-polar molecules, so the analysis of van der Waals potential is of key significance here. Scientists use molecular simulations to accurately calculate the interactions between atoms, including van der Waals interactions between different molecules. There are two common ways to describe van der Waals interactions between atoms. One is quantum chemistry calculations, and the other is molecular force field calculation.

Visualization of Van der Waals surface and interaction potential surface of acroleinFigure 1. Visualization of Van der Waals surface and interaction potential surface of acrolein: (a) -OH probe < -4.5 kca/mol, and (b) -OH probe ≥ -4.5 kca/mol. (Xi, J.; et al. 2018)

Application of Van der Waals Interaction Simulation

  • Study the intermolecular interactions.
  • Investigate the physical adsorption process.
  • Estimate the stability of the complex.

Our Potential Function

  • Pair potential

The widely used two-body potential is the Lennard-Jones (L-J) potential, which has been applied in describing the van der Waals forces of small molecules such as Ar, Kr, CH4, O2, H2, C2H4.

  • Multi-body potential

Embedded atom method (EAM) model potential is derived based on density functional theory and quasi-atom approximation theory. This potential function is currently the most effective for describing the interaction between the atoms of metals and their alloys, and is applicable to almost any metal element and alloy.

Different Forms of Van der Waals Interaction Simulation

  • High-quality grid analysis

1. We use the high-quality grid function to calculate the van der Waals potential, and the exchange mutual repulsion potential and dispersion attraction potential that constitute it.

2. We can quickly complete the calculation of the van der Waals potential for a system consisting of hundreds of atoms.

3. The grid data can be exported to a cube file, or you can choose to view the isosurface directly in which the visualization of exchange mutual repulsion potential, dispersion potential, and van der Waals potential can be achieved.

  • Extreme point analysis

We use the powerful and universal basin analysis function to find the maximum and minimum points and specific values of Van der Waals potential after loading the cube file of Van der Waals potential. Moreover, the minimum point, which corresponds to the maximum point of Van der Waals potential, is crucial for van der Waals interaction simulation.

  • Draw graph and floor plans

1. We draw graphs and various styles of floor plans of van der Waals potential, exchange mutual repulsion potential, dispersion potential.

2. In order to thoroughly study the specific changes of the van der Waals potential perpendicular to the direction of the ring and passing through the center of the ring, we plot the changes of the van der Waals potential on this straight line as a graph.

3. The distribution characteristics of these potentials in a specific area and the specific values of these potentials at any coordinate can be comprehensively and accurately investigated.

Our Services

  • Calculate the contribution of atoms to van der Waals potential

1. The interaction of each atom is investigated, and the contribution of each atom to the van der Waals potential at a specific position is also studied based on the UFF force field.

2. Energy decomposition is performed based on the force field (EDA-FF) after the structure of the complex is established.

  • Analysis of Van der Waals potential of molecular system

We investigate the van der Waals potential of the molecular system, which helps to study where small molecules tend to combine with this system through van der Waals interactions.

  • Analysis of Van der Waals potential of periodic system

1. In addition to molecular systems, Alfa Chemistry also supports van der Waals potential analysis of periodic systems for the study of adsorption process in porous systems.

2. Our teams can apply basin analysis to obtain the specific value of the minimum points of van der Waals potential minimum by drawing van der Waals potential isosurface maps using unit cell information.

  • Van der Waals interactions in QM/MM simulations

A set of van der Waals parameters is optimized for accurate simulation using an approximate density functional method, the self-consistent charge-tight binding density functional (SCC-DFTB) approach, based on small hydrogen-bonding clusters.

Why Choose Us?

  • At Alfa Chemistry, we use simulation method based on UFF force field to complete the analysis of van der Waals potential.
  • We have rich experience in fitting and determining the parameters of the potential function.

Van der Waals interaction simulation provides an effective way to optimize the chemical process. Our van der Waals interaction simulation services remarkably reduce the cost, promote further experiments, and enhance the understanding of chemical process for customers worldwide. Our personalized and all-around services will satisfy your innovative study demands. If you are interested in our services, please don't hesitate to contact us. We are glad to cooperate with you and witness your success!


  • Xi, J.; et al. Molecular Binding Contributes to Concentration Dependent Acrolein Deposition in Rat Upper Airways: CFD and Molecular Dynamics Analyses. International Journal of Molecular Sciences. 2018, 19(4): 997.

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