Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “PYTHON”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Steam generator model design parameter sensitivity study for small modular reactor system

Here, this study focuses on design parameter sensitivity studies pertaining to several Once-Through Steam Generator (OTSG) model cases both with and without a riser using python and advanced risk assessment and optimization tool, i.e. Risk Analysis Virtual Environment (RAVEN) developed at Idaho National Laboratory (INL), to support a Small Modular Reactor (SMR) system. The presented Steam Generator (SG) python-based model is a mathematical representation of a steam-generating unit for a Pressurized Water Reactor (PWR)-type SMR system, including fluid flow and heat transfer equations, models, and correlations. Design studies involve changing the model’s input design parameters (e.g., temperature, pressure, mass flow rate) to observe the resulting effects on the output of the system, such as the Heat Transfer Coefficient (HTC), Reynolds number, Nusselt number, and heat transfer performance. Sensitivity studies analyze the degree to which system output and/or desired parameters (e.g., HTC or heat transfer performance) are sensitive to changes in the input parameters. By using RAVEN, detailed design parametric sensitivity studies. Six input parameters—namely, the pressure, temperature, and mass flow rate for the inlet of the primary-side (hot fluid) and secondary-side (cold fluid) of the SG—were randomly perturbed via RAVEN’s Monte Carlo Sampler module, using uniform distributions (i.e., ±1%, ±5% and ±10 % relative changes) for 600 samples. The analysis results give valuable insights into SG system performance, and provide justification for further research and development such as optimized sensor placement, design verification, validation, and optimization.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Sensitivity analysis of thermal contact conductance modeling to inform MiniFuel irradiation capsule designs

The MiniFuel irradiation platform has been developed by Oak Ridge National Laboratory as a flexible, high-throughput separate effects testing capability within the High Flux Isotope Reactor (HFIR). Finite element thermal models are relied upon to design MiniFuel experiments to achieve a specific time-averaged irradiation temperature for experimental objectives. A previous study identified that uncertainty in the component heat generation rates and thermal contact conductance (TCC) model are the most significant contributors to predicted fuel temperature variance. To address both sources of uncertainty, this work performs sensitivity analysis on the TCC model to identify high-impact, high-uncertainty parameters that contribute to fuel temperature variance. The TCC model is analyzed in increasing detail, first using a standalone Python code, then again after coupling Python to the BISON fuel performance code. Furthermore, the parameters with the largest contributions to fuel temperature variance which can be reduced through design changes are identified as the initial subcapsule gas pressure, contact pressure between the fuel and dish, and the effective surface roughness of the interface. A set of design recommendations for future capsule designs has been established and applied to reduce the previously quantified average fuel temperature uncertainty ranges of ± 40 °C in the HFIR vertical experiment facilities (VXF) and ± 80 °C in the removable beryllium (RB) reflector to approximately ± 32 °C and ± 53 °C, respectively. This equates to a 21 % and 33 % reduction in the uncertainty range of the average fuel temperature for VXF and RB, respectively.

BISON↗
DOE OSTI2024

DEIMoS GUI: An Open-Source User Interface for a High-Dimensional Mass Spectrometry Data Processing Tool

In this paper, we report the creation of a graphical user interface (GUI) for the Data Extraction for Integrated Multidimensional Spectrometry (DEIMoS) tool. DEIMoS is a Python package to process data from high-dimensional mass spectrometry measurements. It is divided into several modules, each representing a data processing step, such as peak detection, alignment, and tandem mass spectra extraction and deconvolution. The inputs for and outputs from DEIMoS can include millions of N-dimensional data points, which can be challenging to visualize in a way that is interactive, informative, and responsive. Here, we used the HoloViz Python data stack, including DataShader and Param, to create an interactive visualization of mass spectrometry data. We believe the GUI will increase the accessibility of DEIMoS, and the visualization methods could be useful for other open-source mass spectrometry tools.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

SparcleQC: Automated Input File Creation for QM/MM Studies of Protein:Ligand Complexes

SparcleQC is a Python package that, given a protein:ligand complex in the Protein Data Bank (PDB) file format, can create quantum mechanics/molecular mechanics (QM/MM)-like input files for the electronic structure theory packages PSI4, QChem, and NWChem. The resulting input files include quantum mechanical representations of the ligand and a small section of the protein, surrounded by point charges that represent the rest of the protein. Creation of these QM/MM input files includes cutting and capping the QM subregion, obtaining point charges for the protein, and adjusting charges at the QM/MM boundary; and each of these tasks are automated by the software. In this article, we describe the details of SparcleQC’s procedure, show examples of the Python API, and explain additional features that are helpful in protein:ligand interaction studies. Finally, we show that SparcleQC enables automated preparation of input files for QM/MM calculations, which can return can return accurate interaction energies in minutes, while a fully quantum mechanical computation on the protein:ligand complex could take days, if it is even possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Catalight─An Open-Source Automated Photocatalytic Reactor Package Illustrated through Plasmonic Acetylene Hydrogenation

An open-source and modular Python package, Catalight, is developed and demonstrated to automate (photo)catalysis measurements. (Photo)catalysis experiments require studying several parameters to evaluate performance, including the temperature, gas flow rate and composition, illumination power, and spectral profile. Catalight orchestrates measurements over this complicated parameter space and systematically stores, analyzes, and visualizes the results. To showcase the capabilities of Catalight, we perform an automated apparent activation barrier measurement of acetylene hydrogenation over a plasmonic AuPd catalyst on an Al 2 O 3 support, simultaneously varying laser power, wavelength, and temperature in a multiday experiment controlled by a simple Python script. Our chemical results unexpectedly show an increased activation barrier upon light excitation, contrary to previous findings for other plasmonic reactions and catalysts. We show that the reaction rate order with respect to both acetylene and hydrogen remains unchanged upon illumination, suggesting that molecular surface coverage is not changed by light. By analyzing the inhomogeneity of the laser-induced heating, we attribute these results to a partial photothermal effect combined with a photochemical/hot electron-driven mechanism. In conclusion, our findings highlight the capabilities of a new experiment automation tool; explore the photocatalytic mechanism for an industrially relevant reaction; and identify systematic sources of error in canonical photocatalysis experimental procedures.

Catalysts↗
DOE OSTI2022

MZA: A Data Conversion Tool to Facilitate Software Development and Artificial Intelligence Research in Multidimensional Mass Spectrometry

Modern mass spectrometry-based workflows employing hybrid instrumentation and orthogonal separations collect multidimensional data, potentially allowing deeper understanding in omics studies through adoption of artificial intelligence methods. However, the large volume of these rich data challenges existing data storage and access technologies, therefore precluding informatics advancements. Here we present MZA™ (pronounced m-za), the mass-to-charge (m/z) generic data storage and access tool designed to facilitate software development and artificial intelligence research in multidimensional mass spectrometry measurements. Composed by a data conversion tool and a simple file structure based on the HDF5 format, MZA provides easy, cross-platform and efficient programmatic access to raw MS-data, enabling fast development of new tools in data science programming languages such as Python and R. The software executable and example Python and R scripts are freely available at https://github.com/PNNL-m-q/mza.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

AtomAI framework for deep learning analysis of image and spectroscopy data in electron and scanning probe microscopy

Over the past several decades, electron and scanning probe microscopes have become critical components of condensed matter physics, materials science and chemistry research. At the same time, the infrastructure for establishing a connection between microscopy observations and materials behaviour over a broader parameter space is lacking. In this work, we introduce AtomAI, an open-source software package bridging instrument-specific Python libraries, deep learning and simulation tools into a single ecosystem. AtomAI allows direct applications of deep neural networks for atomic and mesoscopic image segmentation converting image and spectroscopy data into class-based local descriptors for downstream tasks such as statistical and graph analysis. For atomically resolved imaging data, the output is types and positions of atomic species, with an option for subsequent refinement. AtomAI further allows the implementation of a broad range of image and spectrum analysis functions, including invariant variational autoencoders for disentangling structural factors of variation and im2spec type of encoder–decoder models for mapping structure–property relationships. Finally, our framework allows seamless connection to the first principles modelling with a Python interface on the inferred atomic positions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Synthetic residential load models for smart city energy management simulations

The ability to control tens of thousands of residential electricity customers in a coordinated manner has the potential to enact system-wide electric load changes, such as reduce congestion and peak demand, among other benefits. To quantify the potential benefits of demand-side management and other power system simulation studies (e.g. home energy management, large-scale residential demand response), synthetic load datasets that accurately characterize the system load are required. This study designs a combined top-down and bottom-up approach for modelling individual residential customers and their individual electric assets, each possessing their own characteristics, using time-varying queueing models. The aggregation of all customer loads created by the queueing models represents a known city-sized load curve to be used in simulation studies. The three presented residential queueing load models use only publicly available data. An open-source Python tool to allow researchers to generate residential load data for their studies is also provided. The simulation results presented consider the ComEd region (utility company from Chicago, IL) and demonstrate the characteristics of the three proposed residential queueing load models, the impact of the choice of model parameters, and scalability performance of the Python tool.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Hydropower Potential at Non-Powered Dams: A Multi-Criteria Decision Analysis Tool based on Grid, Community, Industry, and Environmental Impacts

Non-powered dams (NPDs) are dams that do not include hydraulic turbine (hydropower) equipment. Currently, there are more than 80,000 such dams in the United States, which provide a variety of non-energy benefits, including flood control, water supply, navigation, and recreation. Approximately 500 of these NPDs are identified as having the potential to add hydropower generation (totaling up to a capacity of more than 8200 MW). A large share of investment costs and environmental impacts of dam construction have already been incurred at these NPDs. Hence, adding power to the existing dam structure is hypothesized to be achieved at a lower cost, with less risk, and a shorter timeframe than the development required for new dam construction. The abundance of NPDs, the associated environmental favorability, and cost advantages, combined with the reliability, predictability, and dispatchability of hydropower, make NPDs a strong candidate in the nation’s renewable energy portfolio. To assess the NPD to hydropower conversion potential, in this study, we developed a GIS-based multi-criterial decision analysis tool, which allows users to rank these NPDs based on the grid, community, industry, and environmental impacts (i.e., GCIE impacts). This web-based interactive tool (developed using open-source Python and JavaScript) lets the user choose from a wide range of features to define each of the GCIE impact scores through a user-friendly graphical user interface. These features are related to dam operation, hydropower generation opportunity, power market economy, social vulnerability and risk, proximity to critical infrastructure and energy generating facilities, environmental concerns (air, water, and critical habitat), and exposure to natural hazards. The overall priority score of NPDs is calculated based on user-defined weights for each of the GCIE impact scores. Besides ranking NPDs, the tool can also be used to estimate the energy-storage feasibility (battery, hydrogen, and pump-storage hydropower) at each of the potential sites.

13 HYDRO ENERGY↗
DOE OSTI2024

Integration of scanning probe microscope with high-performance computing: Fixed-policy and reward-driven workflows implementation

The rapid development of computation power and machine learning algorithms has paved the way for automating scientific discovery with a scanning probe microscope (SPM). The key elements toward operationalization of the automated SPM are the interface to enable SPM control from Python codes, availability of high computing power, and development of workflows for scientific discovery. Here, we build a Python interface library that enables controlling an SPM from either a local computer or a remote high-performance computer, which satisfies the high computation power need of machine learning algorithms in autonomous workflows. We further introduce a general platform to abstract the operations of SPM in scientific discovery into fixed-policy or reward-driven workflows. Furthermore, our work provides a full infrastructure to build automated SPM workflows for both routine operations and autonomous scientific discovery with machine learning.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of global minima have become more essential but also more feasible. Building on prior studies demonstrating the efficiency of the Artificial Bee Colony (ABC) swarm intelligence algorithm, we report a hybrid metaheuristic framework that integrates the adaptive exploration capabilities of ABC coupled with the exploitation strengths of genetic algorithms (GA) in a scalable, Python-based implementation. The resulting tool, RANGE (Robust Adaptive Nature-inspired Global Explorer), provides seamless interfaces to multiple potential energy evaluators, either directly or via widely used Python libraries, and is designed for high-performance computing environments. We describe the implementation details of RANGE and evaluate its performance, relative to ABC- or GA-alone based algorithms, on a variety of chemical systems, including molecular clusters and heterogeneous surfaces. In conclusion, our results demonstrate RANGE’s efficiency, robustness, and broad applicability in addressing challenging global optimization problems in computational chemistry and materials science.

Algorithms and data structure↗
DOE OSTI2026

pyRMG: A framework for high-throughput, large-cell DFT calculations on supercomputers

Exascale computing delivers the raw power to simulate ever larger and more chemically realistic systems, but realizing this potential requires codes that can efficiently use thousands of processors. Our real-space multigrid (RMG) density functional theory (DFT) code’s grid-decomposition approach scales nearly linearly with the number of graphics processing units (GPUs), even for simulations exceeding thousands of atoms. This scalability makes RMG a compelling tool for high-throughput DFT studies of materials that would otherwise be bottlenecked in other codes (for example, by global fast Fourier transforms in plane-wave DFT). However, the limited workflow infrastructure for RMG has thus far constrained its adoption to a small user community. In this work, we present pyRMG, a Python package designed to streamline the setup and execution of RMG DFT calculations. Built on the pymatgen and ASE (Atomic Simulation Environment) computational materials science Python packages, pyRMG automates input generation and convergence checking, and it integrates with modern job schedulers (e.g., Flux) on leadership-class platforms such as Frontier and Perlmutter. Here, we demonstrate pyRMG for a high-throughput study of strain effects in 2D 2L-Bi 2 Se 3 /2L-NbSe 2 heterostructures, which offers chemical insights into this system and shows that RMG-based workflows can converge with limited user intervention.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Serpent and MCNP Calculations of the Energy Deposition in the Transformational Challenge Reactor

This paper focuses on the calculation of the energy deposition in the Transformational Challenge Reactor by two major Monte Carlo codes: Serpent and MCNP. The first software computation relies on Kinetic Energy Released per unit Mass (KERMA) factors while the second one relies on Q-values. The results from these two independent computation methodologies are in very good agreement; however, Serpent runs much faster than MCNP (for the same computational model) and allows for a detailed energy deposition distribution from a 1-mm-side square mesh with a relative statistical error between 0.5% and 1%. This detailed energy deposition is suitable for multiphysics analyses aimed at design optimizations. In order to calculate the energy deposition, Serpent needs enhanced ACE files (distributed by the software developers). Unlike other Monte Carlo software that uses inputs based on Python or Java languages, the Serpent input syntax is very similar to that of MCNP; a Python script can convert a MCNP input to a Serpent input in seconds. For simulations not requiring the calculation of the energy deposition, Serpent can also read nuclear data from MCNP ACE files, which eventually improves the comparison of the results of the two codes.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

A New Integrated Analysis Suite for Fast-Ion Study in KSTAR

Here, an integrated workflow for fast-ion analysis was developed by adapting the One Modeling Framework for Integrated Task (OMFIT) workflow manager to support a standard and unified analysis platform for KSTAR users. The newly established analysis suite offers a graphical user interface–based workflow to enable users to readily access and handle experimental data archived in various data formats and servers. Further, users can analyze the data by importing modules designed for conducting certain tasks, such as profile fitting, equilibrium reconstruction, and postprocessing of tokamak data. The procedures for preparing the inputs for fast-ion simulations are streamlined by a common workflow manager, which enables the parallel processing of various tasks to efficiently analyze large fast-ion datasets. The OMFIT platform comprises a flexible Python-based application that enables users to freely manipulate the Python scripts for applications that are unavailable in the standard workflow. The framework also offers mapping tools to translate the output data into the Integrated Modeling and Analysis Suite format to maintain application compatibility for future ITER burning plasma experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

A high-fidelity building performance simulation test bed for the development and evaluation of advanced controls

We present an open-source building performance simulation test bed, the Advanced Controls Test Bed (ACTB), that interfaces high-fidelity Spawn of EnergyPlus building models, with advanced controllers implemented in Python. Additionally, the ACTB leverages the Building Optimization Testing and Alfalfa platforms for managing simulations, providing an external clock, a representational state transfer (REST) application programming interface (API), and key performance indicators for evaluating the effectiveness of control strategies. The REST API allows the development of external controllers programmed in languages such as Python, which provides flexibility and a rich choice of scientific libraries for designing control sequences. We present three test cases based on the U.S. Department of Energy's Reference Small Office Building to demonstrate the ACTB's capabilities: (a) rule-based controls compliant with ASHRAE Guideline 36 control sequences; (b) an economic model predictive control implemented using do-mpc; and (c) a deep Q-network reinforcement learning agent implemented using OpenAI Gym.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Investigating resource-efficient neutron/gamma classification ML models targeting eFPGAs

There has been considerable interest and resulting progress in implementing machine learning (ML) models in hardware over the last several years from the particle and nuclear physics communities. A big driver has been the release of the Python package, hls4ml, which has enabled porting models specified and trained using Python ML libraries to register transfer level (RTL) code. So far, the primary end targets have been commercial field-programmable gate arrays (FPGAs) or synthesized custom blocks on application specific integrated circuits (ASICs). However, recent developments in open-source embedded FPGA (eFPGA) frameworks now provide an alternate, more flexible pathway for implementing ML models in hardware. These customized eFPGA fabrics can be integrated as part of an overall chip design. In general, the decision between a fully custom, eFPGA, or commercial FPGA ML implementation will depend on the details of the end-use application. In this work, we explored the parameter space for eFPGA implementations of fully-connected neural network (fcNN) and boosted decision tree (BDT) models using the task of neutron/gamma classification with a specific focus on resource efficiency. We used data collected using an AmBe sealed source incident on Stilbene, which was optically coupled to an OnSemi J-series silicon photomultiplier (SiPM) to generate training and test data for this study. We investigated relevant input features and the effects of bit-resolution and sampling rate as well as trade-offs in hyperparameters for both ML architectures while tracking total resource usage. The performance metric used to track model performance was the calculated neutron efficiency at a gamma leakage of 10 -3 . The results of the study will be used to aid the specification of an eFPGA fabric, which will be integrated as part of a test chip.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

Implementation of a practical Markov chain Monte Carlo sampling algorithm in PyBioNetFit

Abstract Summary Bayesian inference in biological modeling commonly relies on Markov chain Monte Carlo (MCMC) sampling of a multidimensional and non-Gaussian posterior distribution that is not analytically tractable. Here, we present the implementation of a practical MCMC method in the open-source software package PyBioNetFit (PyBNF), which is designed to support parameterization of mathematical models for biological systems. The new MCMC method, am, incorporates an adaptive move proposal distribution. For warm starts, sampling can be initiated at a specified location in parameter space and with a multivariate Gaussian proposal distribution defined initially by a specified covariance matrix. Multiple chains can be generated in parallel using a computer cluster. We demonstrate that am can be used to successfully solve real-world Bayesian inference problems, including forecasting of new Coronavirus Disease 2019 case detection with Bayesian quantification of forecast uncertainty. Availability and implementation PyBNF version 1.1.9, the first stable release with am, is available at PyPI and can be installed using the pip package-management system on platforms that have a working installation of Python 3. PyBNF relies on libRoadRunner and BioNetGen for simulations (e.g. numerical integration of ordinary differential equations defined in SBML or BNGL files) and Dask.Distributed for task scheduling on Linux computer clusters. The Python source code can be freely downloaded/cloned from GitHub and used and modified under terms of the BSD-3 license (https://github.com/lanl/pybnf). Online documentation covering installation/usage is available (https://pybnf.readthedocs.io/en/latest/). A tutorial video is available on YouTube (https://www.youtube.com/watch?v=2aRqpqFOiS4&t=63s). Supplementary information Supplementary data are available at Bioinformatics online.

59 BASIC BIOLOGICAL SCIENCES↗