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Computational Nanoscience, Homework Assignment 2: Molecular Dynamics Simulation of a Lennard-Jones Liquid
5.0 out of 5 stars
15 Feb 2008 | Teaching Materials | Contributor(s): Elif Ertekin, Jeffrey C Grossman
The purpose of this assignment is to perform a full molecular dynamics simulation based on the Verlet algorithm to calculate various properties of a simple liquid, modeled as an ensemble of...
Computational Nanoscience, Lecture 6: Pair Distribution Function and More on Potentials
15 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture we remind ourselves what a pair distribution function is, how to compute it, and why it is so important in simulations. Then, we revisit potentials and go into more detail...
Computational Nanoscience, Lecture 5: A Day of In-Class Simulation: MD of Carbon Nanostructures
In this lecture we carry out simulations in-class, with guidance from the instructors. We use the LAMMPS tool (within the nanoHUB simulation toolkit for this course). Examples include...
4.0 out of 5 stars
14 Feb 2008 | Tools | Contributor(s): David Papke, Reza Toghraee, Umberto Ravaioli, Ankit Raj
Simulates ion flow through a channel.
Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the...
Overview of Computational Nanoscience: a UC Berkeley Course
01 Feb 2008 | Courses | Contributor(s): Jeffrey C Grossman, Elif Ertekin
This course will provide students with the fundamentals of computational problem-solving techniques that are used to understand and predict properties of nanoscale systems. Emphasis will be placed...
Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces
0.0 out of 5 stars
01 Feb 2008 | Online Presentations | Contributor(s): Oleg Prezhdo
Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing...
Computational Nanoscience, Lecture 2: Introduction to Molecular Dynamics
30 Jan 2008 | Teaching Materials | Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture, we present and introduction to classical molecular dynamics. Approaches to integrating the equations of motion (Verlet and other) are discussed, along with practical...
Lecture 2: total energy and force calculations
14 Jan 2008 | Online Presentations | Contributor(s): Alejandro Strachan
This lecture will describe the various models
used to describe the interactions between atoms in a wide range of
materials including metals, ceramics and soft materials as well as new
Lectures on Molecular Dynamics Modeling of Materials
09 Jan 2008 | Courses | Contributor(s): Alejandro Strachan
Molecular dynamics simulations are playing an increasingly important
role in many areas of science and engineering, from biology and pharmacy
to nanoelectronics and structural materials....
Lecture 1: the theory behind molecular dynamics
09 Jan 2008 | Online Presentations | Contributor(s): Alejandro Strachan
The first lecture will
provide a brief description of classical mechanics and statistical
mechanics necessary to understand the physics and approximations behind
MD and how to correctly...
Lecture 3: simulation details and coarse grain approaches
presentation will describe simulation techniques to simulate materials
under isothermal and isobaric conditions. We will also describe coarse
grain or mesodynamical approaches...
Introduction: molecular dynamics simulations
This short presentation
will describe the idea behind MD simulations and demonstrate its use in
17 Dec 2007 | Tools | Contributor(s): Joe Ringgenberg, P. Alex Greaney, daniel richards, Jeffrey C Grossman, Jeffrey B. Neaton, Justin Riley
Study the transfer of energy between the vibrational modes of a carbon nanotube.
Computing the Horribleness of Soft Condensed Matter
19 Oct 2007 | Online Presentations | Contributor(s): Eric Jakobsson
A great triumph of computer simulations 40 years ago was to make the liquid state of matter understandable in terms of physical
interactions between individual molecules. Prior to the first...
Charge Transfer Across an Energy Transducing Integral Membrane Protein Complex
31 May 2007 | Online Presentations | Contributor(s): William A. Cramer
The cytochrome bc complexes of the mitochondrial respiratory and photosynthetic electron transport chains are hetero-oligomeric integral membrane proteins. These proteins are responsible for most...
Atomistic Modeling of the Mechanical Properties of Nanostructured Materials
23 Apr 2007 | Online Presentations | Contributor(s): SeongJun Heo, Susan Sinnott
The mechanical properties of carbon nanotubes are studied by using classical molecular dynamics simulations. Especially, the effects of filling, temperature, and functionalization on CNT's...
Orientational Dependence of Friction in Polyethylene
16 Apr 2007 | Online Presentations | Contributor(s): SeongJun Heo
The frictional properties of polyethylene polymer are investigated by using classical molecular dynamics simulations. Especially, the sliding orientational effect is considered in this study. The...
Fouling Mechanisms in Y-shaped Carbon Nanotubes
04 Apr 2007 | Online Presentations | Contributor(s): Jason Myers, SeongJun Heo, Susan Sinnott
In the modern pharmaceutical and chemical industries, solutions of extremely high purity are needed. Current filtration methods are reaching the limits of their abilities, so new filters must be...
Computer Simulation of Nanoparticles, Viruses, and Electrical Power-Generating Bacteria
20 Mar 2007 | Online Presentations | Contributor(s): Peter J. Ortoleva
Models of cells and nanometer-scale biosystems are presented that
clarify their physico-chemical characteristics and allow for computer-
aided design of therapeutic and nanotechnical devices....