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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Manuscript model outputs, model source code, and figure scripts: The role of geomorphology in mediating biomass allocation impacts on salt-marsh resilience and carbon accumulation

This data package provides model source code (C++), model outputs, and figure generation scripts (R) needed to reproduce the following manuscript: Bruns, Nicholas E., Genevieve L. Noyce, and Matthew L. Kirwan. "The Role of Geomorphology in Mediating Biomass Allocation Impacts on Salt-Marsh Resilience and Carbon Accumulation." Estuarine, Coastal and Shelf Science 327 (December 2025): 109549. https://doi.org/10.1016/j.ecss.2025.109549. This manuscript investigates how geomorphology mediates the impact of biomass allocation shifts on salt marsh persistence and carbon (C) sequestration under sea level rise. We use a 1-D soil-column model (Kirwan and Mudd 2012) to perform experiments across a range of static root:shoot ratios (RSR = 1-4) spanning observed values. The model explicitly simulates interactions between tidal inundation, productivity, inorganic sediment deposition, and organic matter accumulation. Experiments determine whether geomorphic feedbacks amplify, dampen, or leave unchanged the ecosystem response to biomass allocation shifts. A first experiment uses constant sea level rise (2.5 mm/yr) to examine equilibrium dynamics and their influence on carbon accumulation rates across different suspended sediment concentrations (SSC). A second set of experiments calculates threshold sea level rise rates for marsh drowning across RSR and SSC combinations. Final experiments apply accelerating sea level rise scenarios (2000-2200) derived from NOAA projections (Sweet et al. 2022) to generate an envelope of expected responses, quantifying the importance of biomass allocation shifts on marsh carbon accumulation and persistence. All experiments are repeated across SSC ranging from 5-50 mg/L to investigate how these interactions vary in micro-tidal marshes with different sediment supplies. Package contents: * README.txt with detailed description of package contents and instructions for reproducing manuscript figures and model outputs * R scripts for generating all manuscript figures * C++ baseline model code from Kirwan and Mudd (2012) * C++ source code for 4 experimental model variants used in the manuscript, extending above baseline code * Model input files (.csv, .txt) including sea level rise scenarios * Model output files (.txt) used in manuscript analyses Temporal coverage: Model simulations span years 1900-2200, with accelerating sea level rise scenarios for 2000-2200. Key variables: Root:shoot ratio, suspended sediment concentration, carbon accumulation rate, vertical accretion rate, marsh elevation, inundation depth, threshold sea level rise rate.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Multiphysics modeling of accelerators through code integration

This work aims to improve the ability of particle accelerator researchers to develop high-performance accelerator cavity designs by creating an overall multiphysics framework that integrates and couples existing application codes. This framework will allow accelerator researchers to build multiphysics models that will optimize cavity design, improve understanding of whole-device performance, and reduce the development and fabrication costs of accelerator research. We utilize the open-source VizSchema data standard as an intermediate data structure interface layer to standardize interfaces between individual application codes. VizScema is extensively documented online, and plugins for VizSchema are available for popular visualization packages, including VisIt and ParaView. Currently, the work focuses on coupling the EM field solver COMSOL and the electron gun code MICHELLE to allow COMSOL field-solve results to be seamlessly used by MICHELLE for particle-solve. Later work will extend this integration to include other fields, particles, and thermodynamics simulation codes.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Nyx: A Massively Parallel AMR Code for Computational Cosmology

Nyx is a highly parallel, adaptive mesh, finite-volume N-body compressible hydrodynamics solver for cosmological simulations. It has been used to simulate different cosmological scenarios with a recent focus on the intergalactic medium and Lyman alpha forest. Together, Nyx, the compressible astrophysical simulation code, Castro, and the low Mach number code MAESTROeX, make up the AMReX-Astrophysics Suite of open-source, adaptive mesh, performance-portable astrophysical simulation codes. Other examples of cosmological simulation research codes include Enzo, Enzo-P/Cello, RAMSES, ART, FLASH, Cholla, as well as Gadget, Gasoline, Arepo, Gizmo, and SWIFT.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Advanced Imaging Optics Utilizing Wavefront Coding

Image processing offers a potential to simplify an optical system by shifting some of the imaging burden from lenses to the more cost effective electronics. Wavefront coding using a cubic phase plate combined with image processing can extend the system's depth of focus, reducing many of the focus-related aberrations as well as material related chromatic aberrations. However, the optimal design process and physical limitations of wavefront coding systems with respect to first-order optical parameters and noise are not well documented. We examined image quality of simulated and experimental wavefront coded images before and after reconstruction in the presence of noise. Challenges in the implementation of cubic phase in an optical system are discussed. In particular, we found that limitations must be placed on system noise, aperture, field of view and bandwidth to develop a robust wavefront coded system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Report on FY15 Alloy 617 Code Rules Development

Due to its strength at very high temperatures, up to 950°C (1742°F), Alloy 617 is the reference construction material for structural components that operate at or near the outlet temperature of the very high temperature gas-cooled reactors. However, the current rules in the ASME Section III, Division 5 Subsection HB, Subpart B for the evaluation of strain limits and creep-fatigue damage using simplified methods based on elastic analysis have been deemed inappropriate for Alloy 617 at temperatures above 650°C (1200°F) (Corum and Brass, Proceedings of ASME 1991 Pressure Vessels and Piping Conference, PVP-Vol. 215, p.147, ASME, NY, 1991). The rationale for this exclusion is that at higher temperatures it is not feasible to decouple plasticity and creep, which is the basis for the current simplified rules. This temperature, 650°C (1200°F), is well below the temperature range of interest for this material for the high temperature gas-cooled reactors and the very high temperature gas-cooled reactors. The only current alternative is, thus, a full inelastic analysis requiring sophisticated material models that have not yet been formulated and verified. To address these issues, proposed code rules have been developed which are based on the use of elastic-perfectly plastic (EPP) analysis methods applicable to very high temperatures. The proposed rules for strain limits and creep-fatigue evaluation were initially documented in the technical literature (Carter, Jetter and Sham, Proceedings of ASME 2012 Pressure Vessels and Piping Conference, papers PVP 2012 28082 and PVP 2012 28083, ASME, NY, 2012), and have been recently revised to incorporate comments and simplify their application. Background documents have been developed for these two code cases to support the ASME Code committee approval process. These background documents for the EPP strain limits and creep-fatigue code cases are documented in this report.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Initial Verification and Validation of RAZORBACK – A Research Reactor Transient Analysis Code

This report describes the work and results of the initial verification and validation (V&V) of the beta release of the Razorback code. Razorback is a computer code designed to simulate the operation of a research reactor (such as the Annular Core Research Reactor (ACRR)) by a coupled numerical solution of the point reactor kinetics equations, the energy conservation equation for fuel element heat transfer, and the mass, momentum, and energy conservation equations for the water cooling of the fuel elements. This initial V&V effort was intended to confirm that the code work to-date shows good agreement between simulation and actual ACRR operations, indicating that the subsequent V&V effort for the official release of the code will be successful.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

Benchmark Problems of the Geothermal Technologies Office Code Comparison Study

A diverse suite of numerical simulators is currently being applied to predict or understand the performance of enhanced geothermal systems (EGS). To build confidence and identify critical development needs for these analytical tools, the United States Department of Energy, Geothermal Technologies Office has sponsored a Code Comparison Study (GTO-CCS), with participants from universities, industry, and national laboratories. A principal objective for the study was to create a community forum for improvement and verification of numerical simulators for EGS modeling. Teams participating in the study were those representing U.S. national laboratories, universities, and industries, and each team brought unique numerical simulation capabilities to bear on the problems. Two classes of problems were developed during the study, benchmark problems and challenge problems. The benchmark problems were structured to test the ability of the collection of numerical simulators to solve various combinations of coupled thermal, hydrologic, geomechanical, and geochemical processes. This class of problems was strictly defined in terms of properties, driving forces, initial conditions, and boundary conditions. Study participants submitted solutions to problems for which their simulation tools were deemed capable or nearly capable. Some participating codes were originally developed for EGS applications whereas some others were designed for different applications but can simulate processes similar to those in EGS. Solution submissions from both were encouraged. In some cases, participants made small incremental changes to their numerical simulation codes to address specific elements of the problem, and in other cases participants submitted solutions with existing simulation tools, acknowledging the limitations of the code. The challenge problems were based on the enhanced geothermal systems research conducted at Fenton Hill, near Los Alamos, New Mexico, between 1974 and 1995. The problems involved two phases of research, stimulation, development, and circulation in two separate reservoirs. The challenge problems had specific questions to be answered via numerical simulation in three topical areas: 1) reservoir creation/stimulation, 2) reactive and passive transport, and 3) thermal recovery. Whereas the benchmark class of problems were designed to test capabilities for modeling coupled processes under strictly specified conditions, the stated objective for the challenge class of problems was to demonstrate what new understanding of the Fenton Hill experiments could be realized via the application of modern numerical simulation tools by recognized expert practitioners.

15 GEOTHERMAL ENERGY↗
DOE OSTI2017

R-Matrix Codes for Charged-particle Induced Reactionsin the Resolved Resonance Region

A Consultant’s Meeting was held at the IAEA Headquarters, from 5 to 7 December 2016, to discuss the status of R-matrix codes currently used in calculations of charged-particle induced reaction cross sections at low energies. The meeting was a follow-up to the R-matrix Codes meeting held in December 2015, and served the purpose of monitoring progress in: the development of a translation code to enable exchange of input/output parameters between the various codes in different formats, fitting procedures and treatment of uncertainties, the evaluation methodology, and finally dissemination. The details of the presentations and technical discussions, as well as additional actions that were proposed to achieve all the goals of the meeting are summarized in this report.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

User input verification and test driven development in the NJOY21 nuclear data processing code

Before physically-meaningful data can be used in nuclear simulation codes, the data must be interpreted and manipulated by a nuclear data processing code so as to extract the relevant quantities (e.g. cross sections and angular distributions). Perhaps the most popular and widely-trusted of these processing codes is NJOY, which has been developed and improved over the course of 10 major releases since its creation at Los Alamos National Laboratory in the mid-1970’s. The current phase of NJOY development is the creation of NJOY21, which will be a vast improvement from its predecessor, NJOY2016. Designed to be fast, intuitive, accessible, and capable of handling both established and modern formats of nuclear data, NJOY21 will address many issues that many NJOY users face, while remaining functional for those who prefer the existing format. Although early in its development, NJOY21 is quickly providing input validation to check user input. By providing rapid and helpful responses to users while writing input files, NJOY21 will prove to be more intuitive and easy to use than any of its predecessors. Furthermore, during its development, NJOY21 is subject to regular testing, such that its test coverage must strictly increase with the addition of any production code. This thorough testing will allow developers and NJOY users to establish confidence in NJOY21 as it gains functionality. This document serves as a discussion regarding the current state input checking and testing practices of NJOY21.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

A Systematic Method for Verification and Validation of Gyrokinetic Microstability Codes

My original proposal for the period Feb. 15, 2014 through Feb. 14, 2017 called for an integrated validation and verification effort carried out by myself with collaborators. The validation component would require experimental profile and power-balance analysis. In addition, it would require running the gyrokinetic codes varying the input profiles within experimental uncertainties to seek agreement with experiment before discounting a code as invalidated. Therefore, validation would require a major increase of effort over my previous grant periods which covered only code verification (code benchmarking). Consequently, I had requested full-time funding. Instead, I am being funded at somewhat less than half time (5 calendar months per year). As a consequence, I decided to forego the validation component and to only continue the verification efforts.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

Model comparisons of the reactive burn model SURF in three ASC codes

A study of the SURF reactive burn model was performed in FLAG, PAGOSA and XRAGE. In this study, three different shock-to-detonation transition experiments were modeled in each code. All three codes produced similar model results for all the experiments modeled and at all resolutions. Buildup-to-detonation time, particle velocities and resolution dependence of the models was notably similar between the codes. Given the current PBX 9502 equations of state and SURF calibrations, each code is equally capable of predicting the correct detonation time and distance when impacted by a 1D impactor at pressures ranging from 10-16 GPa, as long as the resolution of the mesh is not too coarse.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2018

Analyses in Support of Risk-Informed Natural Gas Vehicle Maintenance Facility Codes and Standards: Phase II

Safety standards development for maintenance facilities of liquid and compressed natural gas fueled vehicles is required to ensure proper facility design and operating procedures. Standard development organizations are utilizing risk-informed concepts to develop natural gas vehicle (NGV) codes and standards so that maintenance facilities meet acceptable risk levels. The present report summarizes Phase II work for existing NGV repair facility code requirements and highlights inconsistencies that need quantitative analysis into their effectiveness. A Hazardous and Operability study was performed to identify key scenarios of interest using risk ranking. Detailed simulations and modeling were performed to estimate the location and behavior of natural gas releases based on these scenarios. Specific code conflicts were identified, and ineffective code requirements were highlighted and resolutions proposed. These include ventilation rate basis on area or volume, as well as a ceiling offset which seems ineffective at protecting against flammable gas concentrations. ACKNOWLEDGEMENTS The authors gratefully acknowledge Bill Houf (SNL -- Retired) for his assistance with the set-up and post-processing of the numerical simulations. The authors also acknowledge Doug Horne (retired) for his helpful discussions. We would also like to acknowledge the support from the Clean Cities program of DOE's Vehicle Technology Office.

03 NATURAL GAS↗
DOE OSTI2018

MELCOR Code Change History: Revision 9496 to 11932

This document summarily provides brief descriptions of the MELCOR code enhancement made between code revision number 9496 and 11932. Revision 9496 represents the last official code release; therefore, the modeling features described within this document are provided to assist users that update to the newest official MELCOR code release, 11932. Along with the newly updated MELCOR Users' Guide and Reference Manual, users will be aware and able to assess the new capabilities for their modeling and analysis applications.

42 ENGINEERING↗
DOE OSTI2019

MELCOR Code Change History: Revision 11932 to 14959

This document summarily provides brief descriptions of the MELCOR code enhancement made between code revision number 11932 and 14959. Revision 11932 represents the last official code release; therefore, the modeling features described within this document are provided to assist users that update to the newest official MELCOR code release, 14959. Along with the newly updated MELCOR Users' Guide and Reference Manual, users will be aware and able to assess the new capabilities for their modeling and analysis applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2019

A simple json format for storing and exchanging code calculation and experimental results

Calculation codes and code systems give their results in a plethora of different formats and/or files. For instance, MCNP gives a user the MCNP specific output file, the mctal file, the ptrac file, etc. while PARTISN has a PARTISN specific output file and a number of binary files with various kinds of information about the calculation. However, the results we are interested in are always the same. These can be single values such as the effective multiplication factor k eff or the effective delayed neutron fraction β eff . It can be histogram data (such as particle spectra, reaction rates, sensitivity profiles, etc.) or even pointwise data (for example the nuclide composition as a function of time, etc.). It is also worthwhile to note that this would also apply to experimental data that we may wish to compare with as well. Calculation and experimental results can basically be split into two components: attributes (or metadata) and the actual result itself. Attributes represent information about the result that are not necessarily required for its’ interpretation but that are still good to have. Often, these attributes are what we will want to filter results on. This means that these attributes are often the answer to specific questions we may have about the result. The following is a non exhaustive list of such basic questions: what type of result is it: e.g. the effective multiplication factor k eff , the effective delayed neutron fraction β eff , etc.; which case does it relate to: e.g. a specific ICSBEP case such as PU-MET-FAST-001-001; which code and version produced this result: e.g. MCNP 6.2, etc.; which nuclear data library was used to obtain the result: e.g. ENDF/B-VIII.0 or JEFF 3.3; which nuclide and reaction does it apply to (for reaction rates and sensitivity profiles); which volume in the geometry was it calculated in? The second component of the calculation or experimental result is the actual numerical data of the result. It is this data that we want to compare, exchange, plot, interpret, etc. It consists of values with optional uncertainties and units. It also includes the underlying structure (if any structure is required to interpret the result). Depending on the type of result, it may be a single value (e.g. the effective multiplication factor), an array of values (e.g. a reaction rate or particle spectrum) or even a multidimensional array. In order to exchange results between different organisations, for instance for benchmarking, people often resort to spreadsheets or custom text files that need to be filled out. While this approach works well if little information is to be exchanged, it can become cumbersome when dealing with large amounts of data (like for instance particle spectra for thousands of cases). In addition, such an approach does not always capture the metadata we may be interested in to allow for automated processing of these files. The purpose of this report is to propose a standardised json structure to store any type of result and present an associated python interface to interact with these results directly. For such a structure to be useful, it must fulfill a specific set of functional requirements that we try to meet with this proposal. The format must allow for the calculation result to stand by itself. This means that we should not have to look in multiple places to be able to understand it. For example, if the result relates to a particle spectrum, the group structure in which the result is given should be stored with it. The format should be code agnostic. This means that we do not need to know where it came from to understand it. The format should be result type agnostic. This means that the format must be generic enough so that we can even use it for results we have not thought of yet. The format should be relatively easy to interact with through different scripting or programming languages (i.e. the machine interface) while still providing a clean structure that can be used directly by any human.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Draft ASME Section III Division 5 Code Cases to extend EPP strain limits and creep-fatigue design methods to Grade 91

This report describes the drafting of Code Cases extending the ASME Boiler and Pressure Vessel Code Section III, Division 5, Subsection HB, Subpart B design by elastic perfect-plastic (EPP) analysis methods to Grade 91 steel. The primary technical challenge is that Grade 91 steel is a cyclic softening material and so modifications to the current ASME design approach for austenitic stainless steel were required to produce conservative designs. Previous work established the technical basis required to support these modifications. This report provides the full package for balloting by ASME – both revised Code Case language and associated background documentation for two nuclear code cases: N-861 covering ratcheting strain limits and N-862 covering creep-fatigue damage. The completion of this work and successful balloting at ASME, currently underway, allows designers to apply the efficient EPP methods to Grade 91 high temperature structural components.

36 MATERIALS SCIENCE↗
DOE OSTI2020

H2OI95: A Stand-Alone Fortran Code for Evaluating the IAPWS-95 Equation-of-State Model for Water (Rev. 1)

H2OI95 is a stand-alone Fortran code for evaluating the IAPWS-95 equation-of-state model for the thermodynamic properties of water. It also evaluates the corresponding thermochemical properties of water consistent with the CODATA recommendations. The IAPWS-95 model is based on a model equation for the dimensionless Helmholtz energy for which the primary variables are the inverse reduced temperature (τ = T cr /T ) and reduced density (δ = ρ/ρ cr ). Here T is the absolute temperature (K), ρ is density (kg/m³), and the subscript “ cr ” refers to the critical point of water (647.096 K and 22.064 MPa pressure in this model, for which ρ cr is 322 kg/m³). The code solves four basic types of problems, distinguished by the specified inputs: 1. Temperature (K) and density (ρ kg/m³) or reduced density (δ) 2. Temperature (K) and pressure (MPa). 3. Temperature (K) on the saturation (liquid-vapor equilibrium) curve 4. Pressure (MPa) on the saturation curve. Each type of problem is run using a corresponding input (text) file. All but the first type of problem require iteration. For example, to solve for desired temperature and pressure, the reduced density must be adjusted to give the desired pressure. Iteration is accomplished using the Newton-Raphson method, though the secant method is also used in solving the fourth type of problem. For the last three types of problems, H2OI95 has been used to conduct numerical studies of convergence and the problem of multiple numerical solutions, some of which are not physically valid. Obtaining valid results depends mainly on appropriate choice of starting values for the density. The default values used in H2OI95 appear to consistently lead to generally desired results. With modification (not addressed here), H2OI95 can be used to support SUPCRT92 and similar codes that compute chemical thermodynamic properties of species and reactions over a wide range of temperature and pressure (273.16-1273K and 0-1000 MPa). Version 1.1 of this software calculates an extended set of water properties, including some derivable solely from IAPWS-95, such as the isobaric thermal expansivity and the isothermal compressibility, and still other properties based on supplementary models sanctioned by IAPWS, including the dynamic viscosity, thermal conductivity, surface tension, and static dielectric constant, and various other properties (notably Debye-Hückel parameters) derivable from the dielectric constant and its partial derivatives with respect to temperature and pressure. A coding error in Version 1.0 was identified while testing the implementation of the viscosity model. This error is described in Appendix C. It mainly affects calculation of “higher order” properties such as compressibility and heat capacity near the critical point.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The Opus radiative opacity code, a new implementation of the super-transition array method

This report describes the development of our new radiative opacity code Opus, submitted as part of a 2020 Level 2 milestone requirement. This code aims to incorporate the capabilities in existing but separate opacity codes previously developed at LLNL (Opal, Topaz, and Tycho). The first phase in the development, which was to implement the super-transition (STA) method of Bar-Shalom and co-workers is now completed. In this work, we describe the underlying physics, implementation, usage, and regression testing as well as providing numerical examples for the opacity tables of boron, chromium, iron, and nickel. The latter are benchmarked against the LLNL legacy STA code Tycho, with an average absolute relative difference of ~1.5 and 0.5% for Planck and Rosseland opacity means, respectively. The cases where differences are larger are well understood in terms of numerical instabilities near discontinuities of the average degree of ionization inherent to the assumed opacity/equation-of-state model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗