Nanotechnology and Multi-Scale Simulations

Nanotechnology and Multi-Scale Simulations

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Nanotechnology and Multi-Scale Simulations

     In the past couple of decades, the technology available has increased exponentially. We are able to examine and solve problems now that were only a dream to many scientists 20-25 years ago. As we increase our ability to discover and expand we are also facing new problems every day. These problems come as we delve further into the microscopic and atomistic world. We know how many materials act on the macro scale and we can model different simulations because of that knowledge. As we get into the micro scale and attempt to discover the actions of the atoms as they act with each other we have difficulty simulating the results. This is where the study of Harold S Park helps. It is a study about bridging multi scales for the discovery of how nano wires act and other atomistic applications. The bridging scale couples finite element simulations with molecular dynamic simulations and puts it into two dimensions. The paper takes the reader through a mathematical derivation and two separate problems, one involving wave propagation and one involving dynamic crack propagation. Both of these problems are analyzed mathematically and visually. The point of this study is to create a scale between the atomistic and continuum simulations. Another simulation that Harold talked about during his presentation was the simulation of a gold nanowire and how its atoms acted as a force was placed upon the wire. The wire was attached at one end and it was pulled at the other. As the wire was stretched it reached a point when the atoms in the wire aligned themselves and then finally snapped into two pieces. The amazing thing about the nano-wire was that it was actually stronger than a large hand held macro-scaled gold wire. It is in this technology that major advances in will be reached in the upcoming years.
     According to Moore’s Law, if the technology used today is not transferred to the molecular level by the year 2015, then we are very behind. The computer companies are very interested in nanotechnology because it will enable them to create whole computers and such on the molecular level, leaving the rest of the actual machine to be designed any way the consumer would like. This technology involves the specific alignment of atoms to create a machine. This is counter to the normal design of machines, where a large machine makes a smaller one, and so on down the line.

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This requires the atoms to be placed and then systems of atoms can be used to create a machine or operator. Another aspect of nanotechnology of concern and interest is the self-replicating of atoms, or of molecular machines. This idea is similar to all of the atoms making up a tree; the atoms make up cells, which then self replicate and then join together to form the whole tree. These self-replicating molecules are essentially miniature manufacturing plants. They have something to build on the molecular level, something the eye cannot immediately see. The challenge is creating such a molecule and then having the ability to control it. If the molecular machines have the ability to self-replicate then one must be able to control the process. The idea that a self-replicating machine can do major damage is seen in the viruses that harm the human body. There must be a way to control the molecular machines so they do not act the same way and are harmful to the environment or humans.
     The advancements of nanotechnology have a large impact of the field of medicine because of the possible ability to replicate on an atomistic level. Nanotechnology has the potential to replace many of the modern medicinal practices today. Modern medicine uses large handheld instruments and techniques that require a person to handle them or apply them. The idea of nanotechnology is that one can operate on and internal organ without using a scalpel. They have the ability to enter into the body without causing scarring or incisions. The possibility of introducing a molecule that is computer guided into the human body is the ultimate product. The molecule will be guided through the body to the point of disease of trauma and then have it self-replicate to treat the problem, all computer guided. Nanotechnology will in the future be the way medicine and surgery is practiced, but for now the needs to simulate what is happening are ultimate.
     That is where the Harold S. Park’s study is important. It studied the ability to simulate what was happening on the atomistic scale as well as the molecular scale. He used larger scale models and bridged them with the micro scaling needed to successfully study atomistic models.

The Bridging Scale for Two-Dimensional Atomistic/Continuum Coupling
Harold S. Park, Eduard G. Karpov, Wing Kam Liu, Published in Philosophical Magazine 2005
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