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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Cost optimization of low-salt-rejection reverse osmosis

Low-salt-rejection reverse osmosis (LSRRO) is an emerging membrane-based desalination technology for concentrating brines with potentially lower energy consumption and cost than thermally driven processes. We assess the technoeconomic performance of LSRRO by using an optimization model that minimizes the levelized cost of water (LCOW). We develop detailed models for the RO module and other equipment using WaterTAP (Water treatment Technoeconomic Assessment Platform), an open-source simulation and optimization software for water treatment. We improve upon previous LSRRO cost optimization studies by optimizing the salt permeability for each stage, which has significant implications for technoeconomic performance. We present the cost-optimal design, operation, and performance for three cases: 35 g/L TDS feed at 70% recovery, 70 g/L at 55%, and 125 g/L at 35%. The cost-optimal LCOW and specific energy consumption (SEC) for these cases are 0.70, 1.89, and 7.41 $/m 3 and 3.9, 8.4, and 30.4 kWh/m 3 , respectively. For each case, we use sensitivity analyses to provide guidance on key factors that impact economic viability. We also present the cost-optimal LCOW and SEC for feed concentrations between 5 and 220 g/L TDS and recoveries between 30 and 90%. So, we compare LSRRO to other high-salinity desalination technologies and find that it may be cost-competitive below feed concentrations of 125 g/L.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

The CLAS12 Trigger System

This article describes the CLAS12 Trigger System. The simulation, hardware, and software design, as well as all validation procedures, are discussed here. The firmware development tools used are discussed as well, including our experience with VIVADO High Level Synthesis.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Evaluation of a rapid, generic human gestational dose model

Chemical risk assessment considers potentially susceptible populations including pregnant women and developing fetuses. Humans encounter thousands of chemicals in their environments, few of which have been fully characterized. Toxicokinetic (TK) information is needed to relate chemical exposure to potentially bioactive tissue concentrations. Observational data describing human gestational exposures are unavailable for most chemicals, but physiologically based TK (PBTK) models estimate such exposures. Development of chemical-specific PBTK models requires considerable time and resources. As an alternative, generic PBTK approaches describe a standardized physiology and characterize chemicals with a set of standard physical and TK descriptors – primarily plasma protein binding and hepatic clearance. Here we report and evaluate a generic PBTK model of a human mother and developing fetus. We used a published set of formulas describing the major anatomical and physiological changes that occur during pregnancy to augment the High-Throughput Toxicokinetics (httk) software package. We simulated the ratio of concentrations in maternal and fetal plasma and compared to literature in vivo measurements. We evaluated the model with literature in vivo time-course measurements of maternal plasma concentrations in pregnant and non-pregnant women. Finally, we prioritized chemicals measured in maternal serum based on predicted fetal brain concentrations. This new model can be used for TK simulations of 859 chemicals with existing human-specific in vitro TK data as well as any new chemicals for which such data become available. Furthermore, this gestational model may allow for in vitro to in vivo extrapolation of point of departure doses relevant to reproductive and developmental toxicity.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Three-dimensional modeling of hyphal fusion, branching, and nutrient transport in filamentous fungi

Fungi exhibit behaviors distinct from other microbes. Filamentous fungi grow by extending complex networks of branched filaments collectively referred to as the mycelium. These networks can expand over large distances and traverse low-nutrient areas by translocating nutrients through the filament network. This spatial characteristic makes filamentous fungi crucial for soil ecosystems, supporting stable microbial communities and promoting plant growth. However, simulating these behaviors is complex. The elongated nature of fungal compartments results in different mechanical interactions compared to the commonly modeled spherical bacteria. These detailed hyphal mechanics require specialized consideration and are often excluded from conventional fungal simulation packages. Additionally, the extensive fungal networks in nature demand computationally intensive simulations, necessitating high-performance algorithms. Therefore, realistic fungi simulations require specialized software. Here, we introduce a fungal modeling expansion to the high-performance biological modelling and interface exchange (bmx) software suite. bmx leverages adaptive mesh refinement in AMReX for chemical diffusion and incorporates a full mechanical model for bacterial cells, accelerated by GPUs. By extending bmx to model filamentous particles, we demonstrate the formation of complex filament networks through interactions like hyphal branching and fusion (anastomosis). We show that the networks produced match real-world fungal structures through various metrics. This work supports computational studies of fungal growth dynamics and can be adapted to investigate the growth of other filamentous structures in biology or materials science. The expanded-BMX package is open-sourced and is available online.

Cell mechanics↗
DOE OSTI2022

The Study on the Shock Wave Propagation Rule of a Gas Explosion in a Gas Compartment

Combined with the k-ε turbulence model of general application, a refined finite element model of a utility tunnel’s gas compartment filled with the methane/air mixture is developed. A series of analyses are made by using the powerful industry-leading computational fluid dynamics (CFD) software flame acceleration simulator (FLACS) to study the shock wave propagation rule in the gas compartment. The longitudinal and transversal distribution laws of the explosion shock wave are gained taking into consideration the spatial characteristics of the gas compartment. The influences of a few parameters, such as initial conditions and section size of the gas compartment, on the shock wave propagation rule are further discussed. The basic procedure for predicting the peak pressure of the blast wave is provided by considering the initial conditions and the gas compartment, and the corresponding injury effect of the explosion wave on the living beings is assessed. The investigation demonstrates that the peak pressure by the coupled effect between the initial conditions is significantly influenced, especially at the upper and lower gas explosion limits. The peak pressure increases gradually as the width or height increases, and both basically meet the linear relation. The proposed method can forecast the peak pressure of the explosion shock wave in the gas compartment accurately. According to the peak pressure longitudinal and transversal distributions of the blast wave, the peak pressure is far greater than the killing pressure threshold in the underground and closed space; consequently, it is not safe for the living beings in the gas compartment.

Lin, Shu-Chao↗
DOE OSTI2020

Prescient

Prescient is a software package for simulating electricity grid (power systems) operations, under both nominal and extreme event conditions. Core functionality includes discrete event simulation, commitment and dispatch optimization, probabilistic scenario construction, and reporting/visualization. SAND2020-0169 M 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.

Watson, Jean Paul↗
DOE OSTI2021

Zero-Order Reaction Kinetics v3.0

Zero-RK is a software package that simulates chemically reacting systems using sparse, preconditioned, adaptive matrix methods to achieve orders-of-magnitude reduction in simulation time while maintaining accurate results.

Mcnenly, MatthewJ.↗
DOE OSTI2020

Zero-Order Reaction Kinetics

Zero-RK is a software package that simulates chemically reacting systems using sparse, preconditioned, adaptive matrix methods to achieve orders-of-magnitude reduction in simulation time while maintaining accurate results

Lapointe, Simon↗
DOE OSTI2023

Zero-Order Reaction Kinetics v. 3.4.hip

Zero-RK is a software package that simulates chemically reacting systems using sparse, preconditioned, adaptive matrix methods to achieve orders-of-magnitude reduction in simulation time while maintaining accurate results.

Mcnenly, MatthewJ↗
DOE OSTI2025

Zero-Order Reaction Kinetics v. 3.6

Zero-RK is a software package that simulates chemically reacting systems using sparse, preconditioned, adaptive matrix methods to achieve orders-of-magnitude reduction in simulation time while maintaining accurate results.

McNenly, MatthewJ [Lawrence Livermore National Lab↗
DOE OSTI2025

HiTEM

SAND2025-03438O HiTEM3d v1.0 is a user-friendly software designed to simulate how electromagnetic signals move through large geological environments, particularly around wellbores. It helps geophysicists and resource explorers understand subsurface conditions more effectively and affordably. By simplifying complex geological models, HiTEM3d allows users to visualize and analyze electromagnetic fields, making it easier to identify valuable resources like minerals or water. Its efficient processing capabilities ensure quick results, making it an essential tool for anyone involved in geophysical research or exploration. 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.

Weiss, Chester [Sandia National Lab. (SNL-CA), Liv↗
DOE OSTI2026

Fortran mimetic abstraction language (Formal) v0.1.

The Fortran mimetic abstraction language ("Formal") is a domain-specific language (DSL) embedded in Fortran 202Y [1]. Formal provides novel software abstractions for simulating phenomena governed by the partial differential equations (PDEs) of vector and tensor calculus. Such equations model an extremely broad set of physical phenomena, ranging from atmospheric winds to light propagation. Formal's data structures and algorithms mimic in form and behavior continuous functions and operators. Formal supports these mathematical constructs using mimetic discretizations that define a discrete calculus satisfying various tensor calculus theorems, thereby ensuring high-fidelity representations of the physics being modeled. [2] Formal 0.1.0 also lays a foundation for the future use of Fortran 202Y type-safe templates to facilitate the formal verification of tensor contractions in computational physics and artificial intelligence [3]. [1] "Fortran 202Y" is Fortran standard committee's informal designation for the next Fortran revision, which will likely be "Fortran 2028". [2] Corbino, J. and Castillo, J. (2020) Journal of Computational and Applied Mathematics, https://doi.org/10.1016/j.cam.2019.06.042. [3] Haveraaen, M., Järvi, J., & Rouson, D. (2019). Reflecting on Generics for Fortran. https://j3-fortran.org/doc/year/19/19-188.pdf.

Rouson, Damian [Lawrence Berkeley National Laborat↗
DOE OSTI2026

HIGRAD/FIRETEC

This is the public-facing repository for the LANL-developed and maintained HIGRAD/FIRETEC software, a CFD software designed to simulate the coupled fire-atmospheric processes at a landscape-scale of resolution. Distribution is possible under OSS license O5086.

Josephson, Alexander [Los Alamos National Laborato↗
DOE OSTI2026

Powersheds

Powersheds is an open scientific software project for simulating river–reservoir cascades. It combines the performance of Rust with a friendly Python interface to model storage, pool elevation, head, releases, spills, routing lags, and power generation at hourly resolution. Designed for coupling with power-system models, simulations are driven by plant-level target power schedules and report realized generation after accounting for hydrologic and operational constraints.

Turner, Sean [Oak Ridge National Laboratory (ORNL)↗
DOE OSTI2021

Physics of the Serrano Sn Transport Package

Serrano is a software package for simulating photon transport in moving material. It presently supports 1-D, unstructured 2-D for a wide variety of element types, and 3-D for tetrahedra and hexahedra. The package is designed to be a component of larger codes, such as radiation hydrodynamics codes. Only the radiation transport equations are solved by Serrano itself.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

An Open-Source Framework for the Computational Analysis and Design of Autothermal Chemical Processes

The main project object was to develop software tools for simulating non-equilibrium autothermal processes, improving the prospects for identifying and designing such systems. The project demonstrates the use of these tools to simulate autothermal pyrolysis, a process recently developed at the pilot-plant scale at Iowa State University. In such process, instead of externally heating a reactor to pro-vide the enthalpy of pyrolysis, sufficient oxygen in the form of air is introduced into the reactor to support partial oxidation of reactants and products with the exothermic energy released supporting endothermic pyrolysis reactions. A fluidized bed is used to assure good mixing of biomass and oxidant and provide an isothermal reaction environment. The amount of oxygen required depends upon the kind of biomass being pyrolyzed and parasitic heat losses from the reactor. For example, for woody biomass pyrolyzed under conditions that simulate adiabatic operation, equivalence ratios can be as low as 0.06, compared to 0.20 or higher for autothermal gasifiers. By removing the heat transfer bottleneck of conventional pyrolysis, operation in autothermal mode allowed a significant increase in reactor throughput process, approaching five times the throughput of the conventionally operated pyrolyzer. Different simulation strategies were considered and developed: a zero-dimensional chemistry model was used to verify the applicability of kinetic schemes to predict biomass fast pyrolysis in autothermal conditions. Conventional chemical reactor models such as the plug flow reactor and the partially stirred reactor were used to investigate the role of mixing in the fluidized bed pyrolyzer and to establish the impact of mixing time on the gas-phase reactions. A comprehensive multiphase computational fluid dynamics (mCFD) framework, including polydisperse granular phase modeling and detailed chemical kinetics was formulated and used to model the experimental setup for autothermal biomass fast pyrolysis at ISU. Multiphase CFD was also used to investigate the role of biomass feed positioning on the mixing of biomass in the pyrolizer. Finally, a reduced order model (ROM), suitable to be implemented in process simulators was obtained. Both the mCFD and the ROM were validated against experiments.

09 BIOMASS FUELS↗
DOE OSTI2024

Chemical Reactivity Through Adaptive Quantum Mechanics/Many-Body Representations: Theoretical Development, Software Implementation, and Applications (Final Report)

The main objective of this research project was the development and application of a new theoretical/computational framework to model chemical transformations and electronic excitations in fluid mixtures across different phases. Our theoretical/computational framework combines our data-driven many-body (DD-MB) potentials representing molecular interactions with adaptive schemes for modeling chemical reactions in solution. The combination of these two components resulted in an adaptive quantum mechanics/many-body (adQM/MB) method that largely suppresses discontinuities between QM and MM regions, which affect existing QM/MM methods, and thus provides an accurate representation of both quantum mechanical and environmental effects through a rigorous description of mutual polarization between QM and MM regions. The implementation of our DD-MB potentials and adQM/MB method in popular software enabled computer simulations of solvation phenomena, reactive processes, and electronic excitations in fluid mixtures with chemical and spectroscopic accuracy, representing a major step toward realistic computer simulations of a wide range of molecular systems relevant to the DOE mission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗