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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

iMatTOUGH: An open-source Matlab-based graphical user interface for pre- and post-processing of TOUGH2 and iTOUGH2 models

TOUGH2 and iTOUGH2 are powerful models that simulate the heat and fluid flows in porous and fracture media, and perform parameter estimation, sensitivity analysis and uncertainty propagation analysis. However, setting up the input files is not only tedious, but error prone, and processing output files is time consuming. Here, we present an open source Matlab-based tool (iMatTOUGH) that supports the generation of all necessary inputs for both TOUGH2 and iTOUGH2 and visualize their outputs. The tool links the inputs of TOUGH2 and iTOUGH2, making sure the two input files are consistent. It supports the generation of rectangular computational mesh, i.e., it automatically generates the elements and connections as well as their properties as required by TOUGH2. The tool also allows the specification of initial and time-dependent boundary conditions for better subsurface heat and water flow simulations. The effectiveness of the tool is illustrated by an example that uses TOUGH2 and iTOUGH2 to estimate soil hydrological and thermal properties from soil temperature data and simulate the heat and water flows at the Rifle site in Colorado.

58 GEOSCIENCES↗
DOE OSTI2022

KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set

KSSOLV (Kohn-Sham Solver) is a MATLAB toolbox for performing Kohn-Sham density functional theory (DFT) calculations with a plane-wave basis set. KSSOLV 2.0 preserves the design features of the original KSSOLV software to allow users and developers to easily set up a problem and perform ground-state calculations as well as to prototype and test new algorithms. Furthermore, it includes new functionalities such as new iterative diagonalization algorithms, k-point sampling for electron band structures, geometry optimization and advanced algorithms for performing DFT calculations with local, semi-local, and hybrid exchange-correlation functionals. It can be used to study the electronic structures of both molecules and solids. So, we describe these new capabilities in this work through a few use cases. We also demonstrate the numerical accuracy and computational efficiency of KSSOLV on a variety of examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

LandMOD ET mapper: A new matlab-based graphical user interface (GUI) for automated implementation of SEBAL and METRIC models in thermal imagery

Remote sensing based surface energy balance (SEB) models, such as SEB Algorithm for Land (SEBAL) and Mapping evapotranspiration (ET) at high Resolution with Internalized Calibration (METRIC) are widely used to monitor ET. However, their operational use is challenged by model complexity and the tedious process of selecting hot and cold pixels. We developed a new Matlab-based ET mapping toolbox named “LandMOD ET Mapper” for automated implementation of these models to facilitate their widespread applications among new users. The toolbox is demonstrated using one Landsat and one Moderate Resolution Imaging Spectroradiometer (MODIS) Terra image covering three AmeriFlux sites in Nebraska, U.S. Daily ET estimates were comparable with the observed ET for five days when near cloud-free Landsat and MODIS Terra images were available in the 2006 maize growing season. The toolbox provides a viable ET mapping option to new and inexperienced users with reduced time and labor demands.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Centipod WEC, Advanced Controls, MPC Controller MATLAB Code

This archive contains the MATLAB code for the model predictive control (MPC) controller developed in this project. The archive containing the WaveDyn models used for analysis of the Centipod with the MPC controller is linked in this submission.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

baseflow: a MATLAB and GNU Octave package for baseflow recession analysis

baseflow is a MATLAB® toolbox designed for baseflow recession analysis, a technique used in hydrologic science to infer aquifer properties from streamflow. By leveraging widely available streamflow data, baseflow can be used to estimate aquifer properties such as hydraulic conductivity and drainable porosity over the modern instrumental stream gage record. The toolbox is intended for analysis of measured streamflow values recorded on a daily timestep, and is tailored for shallow, unconfined riparian aquifers that discharge groundwater laterally into adjacent streams. Additionally, baseflow can analyze the collective behavior of individual hillslope aquifers constituting hydrologic catchments, known as “watersheds”, from a nonlinear dynamical systems perspective. The toolbox incorporates recent advances in baseflow recession analysis to enable objective estimations of aquifer properties, and their sensitivity to methodological decisions, at both hillslope and catchment scales.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Matlab implementation of a novel semi-structured kinetic model for methanotroph-photoautotroph cocultures

This paper presents the MatLab implementation details of a novel semi-structured kinetic model for methanotroph-photoautotroph cocultures. This includes the parameterization of the modeling equations, and the initialization of the simulation based on experimental conditions. More importantly, it provides details on how the differential equations governing mass balances in both gas and liquid phases are integrated together to simulate the system dynamics over time. The semi-structured kinetic model for methanotroph-photoautotroph coculture is validated using a wide range of experimental conditions. The model: Accurate predicts both the coculture growth in liquid phase and the gas composition changes in head space over time; Explicitly models the exchange of in situ produced O 2 and CO 2 within the coculture; Considers the self-shading effect on the growth of photoautotroph.

42 ENGINEERING↗
DOE OSTI2023

Version 2.0.0 - M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations

M-SPARC is a Matlab code for performing ab initio Kohn–Sham Density Functional Theory simulations. Version 2.0.0 of the software further extends its capability to include relativistic effects, dispersion interactions, and advanced semilocal/nonlocal exchange–correlation functionals. These features significantly increase the fidelity of first principles calculations that can be performed using M-SPARC.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Ultrafast Laser Pulse Generation by Mode Locking: MATLAB-Based Demonstrations

Ultrafast laser spectroscopy is a valuable and increasingly accessible technique for studies of rapid chemical reactions. Critical to ultrafast spectroscopy is the concept of mode locking, a technique that enables a fixed phase relationship between laser modes, resulting in laser pulses with very short duration (in the fs or ps range). Despite the increasing importance of ultrafast lasers in chemistry, the introduction of key concepts behind their operation into the undergraduate and graduate chemistry coursework has been limited. To help the incorporation of these topics into chemistry courses, we report here a hands-on activity that helps students develop an intuitive understanding of the factors that impact electromagnetic wave evolution in optical cavities and the process of mode locking. We first provide the theoretical background by introducing cavity modes and contrasting them with well-known propagating electromagnetic waves. We then explore what happens when modes are added and how the relative phase between the modes affects their behavior. In the second section of this report, three teaching modules are provided, along with associated MATLAB codes and animated images, that can be used in the classroom to introduce concepts of cavity modes and mode locking. These teaching modules start by contrasting propagating electromagnetic waves with cavity modes and then illustrate what happens when multiple modes are present in the cavity and how the relative phase between the modes affects the overall electromagnetic field in the cavity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Teaching Nonradiative Transitions with MATLAB and Python

Nonradiative transitions are changes in energy states of atoms, ions, or molecules that do not involve the emission or absorption of photons. Despite their importance in understanding luminescent properties and photochemical reaction mechanisms, nonradiative transitions are rarely given more than a qualitative overview in undergraduate and even graduate physical chemistry curricula. To supplement the coverage of nonradiative transition topics, we provide here a set of active learning exercises to help students develop an intuitive understanding of the factors that determine the rate of nonradiative transitions. Here, we start by outlining the theoretical background through the formulations of the Franck–Condon factor and its relation to the rate of nonradiative transition. We then introduce three teaching modules, with associated MATLAB and Python codes, to explore how (1) the excited state nuclear displacement, (2) the electronic energy gap between excited and ground state and (3) the excited/ground state vibrational mode frequencies affect the magnitude of the Franck–Condon factor and thereby the rate of nonradiative transitions. The wave function overlap plots that accompany all teaching modules provide direct visualization of the effect of input parameters on the magnitude of Franck–Condon overlap integral.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

A MATLAB-based finite-element visualization of quantum reactive scattering. I. Collinear atom-diatom reactions

We restate the application of the finite element method to collinear triatomic reactive scattering dynamics with a novel treatment of the scattering boundary conditions. The method provides directly the reactive scattering wave function and, subsequently, the probability current density field. Visualizing these quantities provides additional insight into the quantum dynamics of simple chemical reactions beyond simplistic one-dimensional models. Application is made here to a symmetric reaction (H+H{sub 2}), a heavy-light-light reaction (F+H{sub 2}), and a heavy-light-heavy reaction (F+HCl). To accompany this article, we have written a MATLAB code which is fast, simple enough to be accessible to a wide audience, as well as generally applicable to any problem that can be mapped onto a collinear atom-diatom reaction. The code and user's manual are available for download from http://www2.chem.umd.edu/groups/alexander/FEM.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

GIXSGUI : a MATLAB toolbox for grazing-incidence X-ray scattering data visualization and reduction, and indexing of buried three-dimensional periodic nanostructured films

GIXSGUI is a MATLAB toolbox that offers both a graphical user interface and script-based access to visualize and process grazing-incidence X-ray scattering data from nanostructures on surfaces and in thin films. It provides routine surface scattering data reduction methods such as geometric correction, one-dimensional intensity linecut, two-dimensional intensity reshaping etc . Three-dimensional indexing is also implemented to determine the space group and lattice parameters of buried organized nanoscopic structures in supported thin films.

Jiang, Zhang↗
DOE OSTI2019

ED-LPD, MATLAB standalone

This computer software is a MATLAB standalone code for implementation of the Lumped Particle Domain model. The model solves charge transfer kinetics, lithium diffusion dynamics, charge conservation and energy conservation occurring across the porous electrode pair unit cell sandwich to predict electrical and thermal response of a battery. Physico-chemical states of batteries are also evaluated by the model.

Kim, Gi-Heon↗
DOE OSTI2017

Tensor Toolbox for MATLAB v. 3.0

Tensors (also known as multidimensional arrays or N-way arrays) are used in a variety of applications ranging from chemometrics to network analysis. The Tensor Toolbox provides classes for manipulating dense, sparse, and structured tensors using MATLAB's object-oriented features. It also provides algorithms for tensor decomposition and factorization, algorithms for computing tensor eigenvalues, and methods for visualization of results.

Kolda, Tamara↗
DOE OSTI2019

Bead-Tracking Toolbox for MATLAB

A collection of MATLAB scripts forming a toolbox for video (frame by frame) detection and tracking of beads imaged with fluorescence microscope for estimating bead flow and location tracks. Scripts accept tiff image stacks of video frames and provide bead locations and tracked positions over frames in stack. Various utility functions are also provided to assist in data I/O. A custom solution for specific data source - specifically, the software works well for noisy/out of focus florescence microscopy images.

Rose, DerekC.↗
DOE OSTI2022

2-D Surface Temperature Simulation Data and Matlab Scripts

SAND2023-07249O The 2-D Surface Temperature Simulation Data and Matlab software can estimate 2D temperature fields from electrical measurements along the edge of the 2D domain. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Sjoberg, Carl Magnus↗