Self-assembly of bis-urea substituted toluene on Au(111) surface

[davepamn]

I understand your saying that the molecular zipper allows for closer arrangement of molecules, but to what purpose? Are you suggestion you can create a stronger compound or change the behavior of the compound by arranging the molecules closer together?

[davepamn]

Does the simulation predictable match the real behavior of molecules? Will the real compound react much in the same way as the simulated compound? Is this a faster way to bring a new compound or material to market?

[drmathieulinares]

@davepamn Indeed, the aim of a simulation is to predict the behavior of molecules. You can do that by taking into account only the motion of the nuclei using classical mechanics and dynamics. You can also treat the nuclei and the electron using quantum dynamics. Simulations are used to predict the behavior of drugs and materials, and can help to bring new compounds to the market by narrowing down the best candidates for a given property.

[davepamn]

Why is this self assembly important?

[tsawad]

@davepamn Self assembly results in structures. Molecules are very small and invisible elements that made up any material. Molecules gather or self-assemble by many types of interactions into macro (larger) structures that form materials. Self assembly also control the properties of materials such as hardness, flexibility, etc. That is why self assembly is important!