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Multiscale Modelling of Nanoparticle Suspensions
12 Jun 2017 | | Contributor(s):: Pietro Asinari
In the present work a multiscale modelling approach is implemented to relate the nanoscale phenomena to the macroscopic bulk properties of nano-suspensions. Specifically, Molecular Dynamics (MD) simulations and Brownian Dynamics (BD) are synergistically integrated to understand the mechanisms...
25 Sep 2007 | | 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.
nano-Materials Simulation Toolkit
08 Aug 2006 | | Contributor(s):: Alejandro Strachan, Amritanshu Palaria, Ya Zhou, Janam Jhaveri
Molecular Dynamics simulations of nano-materials
out of 5 stars
15 Jun 2004 | | Contributor(s):: Susan Sinnott
Nanomaterial Mechanics Explorer
30 Jun 2015 | | Contributor(s):: Sam Reeve, Christopher Chow, Michael N Sakano, shuhui tang, Alexis Belessiotis, Mitchell Anthony Wood, Kiettipong Banlusan, Saaketh Desai, Alejandro Strachan
Simulate dislocation dynamics, crack propagation, nanowire tensile tests, and phase transitions
nanoMATERIALS nanoscale heat transport
03 Nov 2010 | | Contributor(s):: Keng-Hua Lin, Sean Sullivan, Mathew Joseph Cherukara, Alejandro Strachan, Tianli Feng, Xiulin Ruan, Bo Qiu
Non-equilibrium MD simulations of heat transport in nano-materials
Nanoparticle and Colloidal Simulations with Molecular Dynamics
05 Dec 2008 | | Contributor(s):: Steve Plimpton
Modeling nanoparticle or colloidal systems in a molecular dynamics (MD) code requires coarse-graining on several levels to achieve meaningful simulation times for study of rheological and other manufacturing properties. These include treating colloids as single particles, moving from explicit to...
Nanoscale tensile testing with molecular dynamics
21 Feb 2019 | | Contributor(s):: Sam Reeve, Alejandro Strachan
In this computational lab you will perform online molecular dynamics (MD) simulations through nanoHUB of single-crystal copper nanowires under uniaxial tension of varying orientations and analyze the results in order to:Observe how slip planes in single-crystal nanowires are formed and...
09 Jun 2015 | | Contributor(s):: Dan Karls, Benjamin P Haley, Alejandro Strachan, Ryan S Elliott, Ellad B Tadmor
Run interatomic potentials from the OpenKIM Repository in LAMMPS
OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells
21 Jan 2011 | | Contributor(s):: Oleg Prezhdo
This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both DOE-funded Research Centers at Lawrence Berkeley National Laboratory.
Orientational Dependence of Friction in Polyethylene
16 Apr 2007 | | 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 results of polyethylene are also compared to those of polytetrafluoroethylene(PTFE).
Overview of Computational Nanoscience: a UC Berkeley Course
01 Feb 2008 | | 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 on how to use simulations effectively, intelligently, and cohesively to predict properties that...
Polymatic: A Simulated Polymerization Algorithm
26 Mar 2013 | | Contributor(s):: Lauren Abbott, Coray Colina
Polymatic is a set of codes for structure generation of amorphous polymers by a simulated polymerization algorithm. The main task of Polymatic is to perform polymerization steps within a system based on a number of defined bonding criteria. It works in conjunction with a simulation package to...
28 Jun 2010 | | Contributor(s):: Benjamin P Haley, Nate Wilson, Chunyu Li, Andrea Arguelles, Eugenio Jaramillo, Alejandro Strachan
Build thermoplastic polymer chains and run LAMMPS to relax the chains and study mechanical properties
Polymer Synthesis and Characterization in the Cloud: a nanoHUB Classroom Experience
31 Aug 2015 | | Contributor(s):: Coray Colina
In this talk, I’ll share the experience of teaching a junior undergraduate computational course in materials science and engineering, with over 70 participants. Both molecular and continuum methods were studied and applied to relevant materials problems. Students were able to build and...
Potassium Channels: Conduction, Selectivity, Blockage, Inactivation, and Gating
03 Nov 2006 | | Contributor(s):: Benoit Roux, NCN at Northwestern University
The determination of the structure of the KcsA K+ channel fromStreptomyces lividan has made it possible to investigate the functionof a biological channel at the atomic level. Because of its structuralsimilarity with eukaryotic K-channels, investigations of KcsA areexpected to help understand a...
PREPRINT: Molecular Modeling of the Microstructure Evolution during the Carbonization of PAN-Based Carbon Fibers
23 Mar 2017 | | Contributor(s):: Alejandro Strachan, Saaketh Desai
PREPRINTDevelopment of high strength carbon fibers (CFs) requires an understanding of the relationship between the processing conditions, microstructure and resulting properties. We developed a molecular model that combines kinetic Monte Carlo (KMC) and molecular dynamics (MD) techniques to...
24 Jul 2006 | | Contributor(s):: Wen-Dung Hsu, SeongJun Heo, jing xu, Susan Sinnott
Reactive Empirical Bond-Order (REBO) potential is a many-body expression optimized for modeling covalently bonded materials, such as carbon and silicon, in large-scale atomistic simulations
REBO Nanofluidics Exercise
10 May 2006 | | Contributor(s):: Susan Sinnott, Hetal Patel
Nanofluidics exercise showing the variation of energy and positionof methane and butane molecules flowing through an opened carbonnanotube as the system temperature and the length of the nanotubeare varied.
Reproducing results of "Thermal transport in SiGe superlattice thin films and nanowires"
27 Mar 2015 | | Contributor(s):: Alejandro Strachan, Jonathan Mark Dunn
In this document we show how to reproduce results in the paper "Thermal transport in SiGe superlattice thin films and nanowires", Keng-hua Lin, and Alejandro Strachan Physical Review B 87, 115302 (2011) using the nanoMATERIALS nanoscale heat transport tool in nanoHUB....