Computational Chemistry: An Introduction to Molecular Dynamic Simulations

Abstract:: This module gives a brief overview of computational chemistry, a branch of chemistry concerned with theoretically determining properties of molecules. The fundamentals of how to conduct a computational project are discussed as well as the variety of different models that can be used. Because of the difficulty of dealing with nanosized materials, computational modeling has become an important characterization tool in nanotechnology.

Moore's Law Forever?

Abstract:: In 1965, Gordon Moore observed that the number of transistors on a silicon chip doubled every technology generation (12 months at that time, currently 18-24 months). He predicted that this trend would continue for a while. Forty years later, Moore's Law continues to hold. Since the number of transistors in a circuit is a measure of the circuit's computational power, the doubling of transistor counts compounded over a 40 year period has led to an enormous increase in the performance of electronic devices and a corresponding decrease in their cost per function. The result has shaped our modern world by making computers, personal computers, cell phones, portable music players, personal digital assistants, etc. pervasive. This talk is an overview of a technology that shaped the 20th Century and that may have a similarly profound impact on the 21st Century. I'll explain how engineers double the number of transistors per chip, the challenges they face as they strive to continue Moore's Law, and take a brief look at some new technologies that researchers are examining.

Abstract:: These are companion exercises for two lectures offering practical guides to the use of a general device simulator (PROPHET) available on nanoHUB.org. PROPHET is a partial differential equation (PDE) solver that offers users the flexibility of integrating new models and equations for their nano-device simulations. The first lecture covers the basics of PROPHET, including the set-up of simulation structures and parameters based on pre-defined PDE systems. The second lecture uses examples to illustrate how to build user-defined PDE systems in PROPHET. Exercise problems: 1-D Poisson Equation and 2-D Poisson Equation

Abstract:: What is a nanowire? What is a nanotube? Why are they interesting and what are their potential applications? How are they made? This presentation is intended to begin to answer these questions while introducing some fundamental concepts such as wave-particle duality, quantum confinement, the electronic structure of solids, and the relationship between size and properties in nanomaterials.

Abstract:: The course examines optical and electronic processes in organic molecules and polymers that govern the behavior of practical organic optoelectronic devices. Electronic structure of a single organic molecule is used as a guide to the electronic behavior of organic aggregate structures. Emphasis is placed on the use of organic thin films in active organic devices including organic LEDs, solar cells, photodetectors, transistors, chemical sensors, memory cells, electrochromic devices, as well as xerography and organic non-linear optics. How to reach the ultimate miniaturization limit of molecular electronics and related nanoscale patterning techniques of organic materials will also be discussed. The class encompasses three laboratory sessions during which the students will practice the use of select vacuum and non-vacuum organic deposition techniques by making their own active organic devices.

Abstract:: The development of "nanotechnology" has made it possible to engineer materials and devices on a length scale as small as several nanometers (atomic distances are ~ 0.1 nm). The properties of such "nanostructures" cannot be described in terms of macroscopic parameters like mobility and diffusion coefficient and a microscopic or atomistic viewpoint is called for. The purpose of this course is to convey the conceptual framework that underlies this microscopic theory of matter which developed in course of the 20th century following the advent of quantum mechanics. However, this requires us to discuss a lot more than just quantum mechanics - it requires an appreciation of some of the most advanced concepts of non-equilibrium statistical mechanics. Traditionally these topics are spread out over many physics/ chemistry courses that take many semesters to cover. Our aim is to condense the essential concepts into a one semester course using electrical engineering related examples. The only background we assume is matrix algebra including familiarity with MATLAB (or an equivalent mathematical software package). We use MATLAB-based numerical examples to provide concrete illustrations and we strongly recommend that the students set up their own computer program on a PC to reproduce the results. This hands-on experience is needed to grasp such deep and diverse concepts in so short a time.