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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Ensemble Simulations and Experimental Free Energy Distributions: Evaluation and Characterization of Isoxazole Amides as SMYD3 Inhibitors

Optimization of binding affinities for ligands to their target protein is a primary objective in rational drug discovery. Herein, we report on a collaborative study that evaluates various compounds designed to bind to the SET and MYND domain-containing protein 3 (SMYD3). SMYD3 is a histone methyltransferase and plays an important role in transcriptional regulation in cell proliferation, cell cycle, and human carcinogenesis. Experimental measurements using the scintillation proximity assay show that the distributions of binding free energies from a large number of independent measurements exhibit non-normal properties. We use ESMACS (enhanced sampling of molecular dynamics with approximation of continuum solvent) and TIES (thermodynamic integration with enhanced sampling) protocols to predict the binding free energies and to provide a detailed chemical insight into the nature of ligand-protein binding. Our results show that the 1-trajectory ESMACS protocol works well for the set of ligands studied here. Although one unexplained outlier exists, we obtain excellent statistical ranking across the set of compounds from the ESMACS protocol and good agreement between calculations and experiments for the relative binding free energies from the TIES protocol. ESMACS and TIES are again found to be powerful protocols for the accurate comparison of the binding free energies.

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

Energy Exascale Computational Fluid Dynamics Simulations With the Spectral Element Method

Development and application of the open-source GPU-based fluid-thermal simulation code, NekRS, are described. Time advancement is based on an efficient kth-order accurate timesplit formulation coupled with scalable iterative solvers. Spatial discretization is based on the high-order spectral element method (SEM), which affords the use of fast, low-memory, matrix-free operator evaluation. Further, recent developments include support for nonconforming meshes using overset grids and for GPU-based Lagrangian particle tracking. Results of large-eddy simulations of atmospheric boundary layers for wind-energy applications as well as extensive nuclear energy applications are presented.

42 ENGINEERING↗
DOE OSTI2023

Virtual Flow Solver - Geophysics: A 3D Incompressible Navier-Stokes Solver

Virtual Flow Solver - Geophysics (VFS-Geophysics) is a three-dimensional (3D) incompressible Navier-Stokes solver based on the Curvilinear Immersed Boundary (CURVIB) method. The CURVIB is a sharp interface type of immersed boundary (IB) method that enables the simulation of fluid flows in the presence of geometrically complex moving bodies. The CURVIB method can be applied to wind/MHK turbine simulations and energy applications. VFS-Geophysics is the result of many years of research work by several graduate students, post-docs, and research associates that have been involved in the Computational Hydrodynamics and Biofluids Laboratory directed by Professor Fotis Sotiropoulos. The preparation of the present manual has been supported by the U.S. Department of Energy (DE-EE 0005482).

16 TIDAL AND WAVE POWER↗
DOE OSTI2013

Nuclear Energy Advanced Modeling and Simulation (NEAMS) Structural Mechanics Module Development Plan

The NEAMS project aims to develop a simulation toolkit, the "NEAMS ToolKit," which will enable predictive virtual test and experiments. The NEAMS toolkit will generate insights by exploring reactor system behavior in regimes that are too difficult, too risky, or even impossible to achieve exclusively in a laboratory setting. The objective of the NEAMS toolkit is to develop a "pellet-to-plant" simulation capability useful for predicting performance and safety for a broad range of nuclear reactor power systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Energy and Energy Cost Savings Analysis of the 2015 IECC for Commercial Buildings

As required by statute (42 USC 6833), DOE recently issued a determination that ANSI/ASHRAE/IES Standard 90.1-2013 would achieve greater energy efficiency in buildings subject to the code compared to the 2010 edition of the standard. Pacific Northwest National Laboratory (PNNL) conducted an energy savings analysis for Standard 90.1-2013 in support of its determination . While Standard 90.1 is the model energy standard for commercial and multi-family residential buildings over three floors (42 USC 6833), many states have historically adopted the International Energy Conservation Code (IECC) for both residential and commercial buildings. This report provides an assessment as to whether buildings constructed to the commercial energy efficiency provisions of the 2015 IECC would save energy and energy costs as compared to the 2012 IECC. PNNL also compared the energy performance of the 2015 IECC with the corresponding Standard 90.1-2013. The goal of this analysis is to help states and local jurisdictions make informed decisions regarding model code adoption.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2015

Methodology for Evaluating Cost-Effectiveness of Residential Energy Code Changes

DOE's Building Energy Codes Program has developed and established a methodology for evaluating the energy and economic performance of residential energy codes. This methodology serves two primary purposes. First, as DOE participates in the consensus processes of the International Code Council, the methodology described herein will be used by DOE to ensure that its proposals are both energy efficient and cost-effective. Second, when a new version of the International Energy Conservation Code is published, DOE will evaluate the new code as a whole to establish expected energy savings and cost-effectiveness, which will help states and local jurisdictions interested in adopting the new codes. DOE's measure of cost-effectiveness balances longer-term energy savings against additions to initial costs through a life-cycle cost perspective.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Oppenheimer Science and Energy Leadership Program (OSELP) Simulation and Computation at LANL [Slides]

Simulation and Computation plays a pivotal role in maintaining confidence in the stockpile as the approach to underwrite that confidence has changed. The need for resolution and fidelity at scale drives our need for increased computing capability. DOE/NNSA Advanced Simulation and Computing (ASC) program provides the computational surrogate for testing. ASC provides simulation-based confidence in the U.S. stockpile.

97 MATHEMATICS AND COMPUTING↗