Software technology and molecular modeling and simulation in particular, have been a mechanism of driving forward rational design approaches in many industries and technologies, from aerospace to genomics. Indeed, it could be argued that a mature software technology, comprising modeling, simulations and informatics tools to support the workflow from research, via development to engineering, has become a characteristic feature of any established science, technology and industry sector.
Atomistic simulation methods have successfully been applied in many nanotech applications, including novel nanotube based display devices, and nanowire gas sensor materials. Quantum mechanics simulations can be applied to study metal - nanotube interactions in order to calculate the binding energies and wetting properties. One can apply molecular modeling methods to parameterize more coarse grain mesoscale simulations, in order to determine morphology of mixtures, which can then be analyzed by finite element analysis methods in order to predict engineering properties. In this way, simulation methods are applied to cover a range of size scales from the atomistic to engineering scale. Examples of these applications will be described.
Nick Reynolds, Ph. D.
Director, US Scientific Specialists
200 Wheeler Road, South Tower 2nd Floor
Burlington, MA 01803-5501
Phone: 781-359-1245 Fax: 781-229-9899