The Potential of Fullerenes: My Simulation

The building block of nanotechnology.

As we know, the building block to life is the carbon atom, carbon is the key to one of the most promising branches of nanotechnology. Almost all of the current research and development of nanotechnology today relies on tubes, wires and balls all made form carbon atoms. The potential of these materials and structures is unbeleiveable, for example: making armour stronger, antioxidants for humans, targeted drug delivery and tons of super exciting applications.

Fullerenes/Buckyballs

The simplest bucky ball contains 60 carbon atoms in which each atom is covalently bonded to three adjacent atoms. The result of this, being a sphere, is around 1nm in diameter. There are also other fullerens that exist with their name given by the symbol for carbon, C, and then the number of atoms that are present, for example, C60, C70 and C80.

Fabricating Fullerenes

Although buckyballs randomly and spontaneously occur in nature, their discovery is still very recent.

A few years back a Japanese researcher proposed the existence of buckyballs. But there was still a problem…they couldn’t figure out how to fabricate these and produce them.

It took until August 1985 for various researchers and professors at Rice university in the USA to perform an experiment that produces buckyballs. In their experiment, they vaporised carbon with a very strong laser and the result was production of a very small quantity of buckyballs. Although this was the most effective method at the time, there still were some downfalls, the quantities were enough to prove their existence, however they weren’t enough to study these buckyballs in detail.

In order to be able to manufacture larger quantities for research and study purposes, various researches from the Max Planck institute and the University of Arizona combined forces and developed a method that leveraged two carbon electrodes in a helium or neon atmosphere. When an arc was generated between the electrodes buckyballs were generated along with carbon soot that required removal by a solvent.

Unfortunately, there was still not enough quantity to study this with detail as well as for commercial purposes. Now there are several methods used for making buckyballs in large amounts but they are a commercial secret.

The first bulk production method is known as combustion synthesis. Combustion synthesis burns a hydrocarbon and oxygen mixture at low pressure to produce 95% pure buckyballs.

Groundbreaking Applications

The potential applications of buckyballs are amazing.

Since buckyballs have incredible strength, one of their primary applications would be to use them within armour. The strength of them also allows buckyballs to be added to various polymers to make them even stronger.

Antioxidants for buckyballs

Another really facinating application is that bucky balls are also being developed and modified as antioxidants for use in humans. When buckyballs encounter a free radical, the unpaired electron in the free radical joins with an electron in the buckyball is functionalized (functionalization isreplacing an atom in order to change the properties of the buckyball) to make it water soluable and suitable for medical use.

Buckyball Drug delivery

Not only this, but functionalized buckyballs are being developed for targetted more efficient drug delivery. The buckyballs encase a minute dose of a certain drug and by controlling the functionalization of the buckyball, the drug is encased until the buckball reaches the site where the drug is required. The drug then gets released.

My Implications — A Simulation!

After being super mind blown by the potential of buckyballs and overall the technology of how they work, I decided to apply my knowledge and simulate a carbon bucky ball myself, using a software called visual molecular dynamics, the files used in VMD are in the form a protein data bank file so my first step was to design a fullerene ball through this format. Here is the snapshot of the properties that I used to create the simulation:

Snapshot of Properties

Sphere Scale:

The sphere scale is the sphere size of each connecting sphere that was represented in the simulation.

Sphere Resolution:

The sphere resolution just increases the quality and clarity of the sphere itself.

Bond Radius:

The bond radius is the size of the bonds, that connects the spheres together.

Bond Resolution:

And similarily to the sphere resolution, the bond resolution is the clarity of each bond.

Next is the details of the actual fullerene itself:

So the 3 main components from the second part are:

Molecule:

In this case it is the fullerene.pdb file

Atoms:

In this case, it is 60 atoms, hence the name C60 fullerene.

Frames:

The amount of fullerenes per frame in the simulation

This is the output: A simple C60 Fullerene…

Simulation of C60 Fullerene

After simulating this, I wanted to do a little more. Fullerenes are just awesome but I wanted to push and test my knowledge and simulate something more meaningful.

After doing much more research, I wanted to connect my knowledge in nanotech to my knowledge in biology. After a couple hours of thinking, I realized that by being able to engineer self-assembly would enable the precise organization of molecules by design to create matter with tailored specific properties.

So here is another simulation that demonstrates that proteins can direct the self assembly process of a C60 fullerene into ordered superstructures. The coil on the left of the ball structure are the proteins, seperated by colour: red, white, green and blue and the light blue structure is the C60 Fullerene.

Key Takeaways

  1. Fullerenes have incredible properties and can be used for a variety of groundbreaking applications.
  2. Fullerenes can be applied to pretty much any industry…including bio, some of the most revolutionairy applications lies within biology similarily to what I simulated.
  3. In order to conduct our own experiments with fullerenes or even with nanotechnology in general, we can simulate them with softwares that are out there today!

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