
Gibbs Adsorption Simulator
10 Oct 2019   Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates the adsorption of gases using Gibbs ensemble

Mixed Gas Diffusion Calculator
28 Jun 2019   Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates the diffusion of a gas mixture onto a metal organic framework

VLE Simulator
14 Jun 2019   Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates the vapor liquid equilibrium of the first five Alkanes

Gas Adsorption Calculator
11 Jun 2019   Contributor(s):: Julian C Umeh, Thomas A Manz
Simulates gas adsorption onto metal organic frameworks

Multiwalled/Singlewalled Carbon Nanotube (MWCNT/SWCNT) Interconnect Lumped Compact Model Considering Defects, Contact resistance and Doping impact
11 Jul 2018  Compact Models  Contributor(s):
By Rongmei Chen^{1}, Jie LIANG^{1}, Jaehyun Lee^{2}, Vihar Georgiev^{2}, Aida Todri^{1}
1. CNRS 2. University of Glasgow
In this project, we present SWCNT and MWCNT interconnect compact models. These models consider the impact of CNT defects, the chirality and contact resistance between CNTelectrode (Pd) on CNT...
https://nanohub.org/publications/243/?v=1

Novel EM Nanoscale Techniques
27 Nov 2017   Contributor(s):: Brian Demczyk
Describes unconventional use of conventional techniques (SAD,CBED, HREM and Fourier analysis) to elucidate hardtoaccess structural information at the nano scale.

ZENO
16 Nov 2016   Contributor(s):: Derek Juba, Debra Audus, Michael Mascagni, Jack Douglas, Walid Keyrouz
Calculation of hydrodynamic, electrical, and shape properties of polymer and particle suspensions

Michael Worku
https://nanohub.org/members/150665

MemoryEfficient Particle Annihilation Algorithm for Wigner Monte Carlo Simulations
10 Feb 2016   Contributor(s):: Paul Ellinghaus
IWCE 2015 presentation. The Wigner Monte Carlo solver, using the signedparticle method, is based on the generation and annihilation of numerical particles. The memory demands of the annihilation algorithm can become exorbitant, if a high spatial resolution is used, because the entire discretized...

High Dimensional Uncertainty Quantification via Multilevel Monte Carlo
02 Feb 2016   Contributor(s):: Hillary Fairbanks
Multilevel Monte Carlo (MLMC) has been shown to be a cost effective way to compute moments of desired quantities of interest in stochastic partial differential equations when the uncertainty in the data is highdimensional. In this talk, we investigate the improved performance of MLMC versus...

Multilevel Markov Chain Monte Carlo for Uncertainty Quantification in Subsurface Flow
02 Feb 2016   Contributor(s):: Christian Ketelsen
The multilevel Monte Carlo method has been shown to be an effective variance reduction technique for quantifying uncertainty in subsurface flow simulations when the random conductivity field can be represented by a simple prior distribution. In stateoftheart subsurface simulation the...

Study of the Interface Roughness Models using 3D Finite Element Schrödinger Equation Corrected Monte Carlo Simulator on Nanoscaled FinFET
16 Dec 2015   Contributor(s):: Daniel Nagy, Muhammad Ali A. Elmessary, Manuel Aldegunde, Karol Kalna
IWCE 2015 presentation. Interface roughness scattering (IRS) is one of the key limiting scattering mechanism for both planar and nonplanar CMOS devices. To predict the performance of future scaled devices and new structures the quantum mechanical confinement based IRS models are essential....

Sensitivity Analysis of Multiscale Reaction Networks with Stochastic Averaging
21 Jan 2016   Contributor(s):: Araz Ryan Hashemi
We shall show how stochastic averaging may be employed to speed computations and obtain estimates of mean values and sensitivities with respect to the steady state distribution. Further, we shall establish bounds which show the bias induced by the averaging method decays to zero as the disparity...

Anisotropic Schrödinger Equation Quantum Corrections for 3D Monte Carlo Simulations of Nanoscale Multigate Transistors
16 Dec 2015   Contributor(s):: Karol Kalna, Muhammad Ali A. Elmessary, Daniel Nagy, Manuel Aldegunde
IWCE 2015 presentation. We incorporated anisotropic 2D Schrodinger equation based quantum corrections (SEQC) that depends on valley orientation into a 3D Finite Element (FE) Monte Carlo (MC) simulation toolbox. The MC toolbox was tested against experimental IDVG characteristics of the 22 nm gate...

Atomistic Modeling: Past, Present, and Future, MGI, ICME, etc.
03 Nov 2015   Contributor(s):: Paul Saxe
I will present a perspective on atomistic modeling — tools using quantum methods such as DFT, as well as molecular dynamics and Monte Carlo methods based on forcefields — over the past 30 years or so. While we are all caught up in the present, it is important to remember and realize...

Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory
15 Nov 2014   Contributor(s):: Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method in the framework of density functional theory (DFT).

kinetic Monte Carlo Simulations (kMC)
25 Mar 2014   Contributor(s):: Jingyuan Liang, R. Edwin García, DingWen Chung
kMC is a set of scientific libraries designed to deploy kinetic Monte Carlo simulations (kMC). kMC allows the user to intuitively generate single component crystal lattices to simulate, post process, and visualize the kinetic Monte Carlobased dynamics of materials.Philosophically, kMC was...

Carbon Nanotube Electronics: Modeling, Physics, and Applications
27 Jun 2013   Contributor(s):: Jing Guo
In recent years, significant progress in understanding the physics of carbon nanotube electronic devices and in identifying potential applications has occurred. In a nanotube, low bias transport can be nearly ballistic across distances of several hundred nanometers. Deposition of highk gate...

[Illinois] Molecular and Multiscale Simulation Summer School
08 May 2013   Contributor(s):: NanoBio Node
This Summer School will train students in molecular simulation and simulation at multiple time and length scales. Instruction will be provided on quantum Monte Carlo simulation, molecular dynamics, coarsegrained simulations, and multiscale simulations with opportunities for handson experience...

Exciton Dynamics Simulator
31 Dec 2012   Contributor(s):: Michael Heiber
Simulates the exciton dynamics in organic photovolatic devices