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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

High-Voltage DC MULTI-terminal SIMulation (HVDC MULTISIM): Technical Program Summary

Expansion of the power grid in the USA is essential to fulfilling the rising energy demand of the country. In particular, the transmission grid, a network of electrical energy corridors that enable the flow of large amounts of energy from the point of generation to the point of consumption, needs significant expansion to cater to this growth of electrification. The current infrastructure is also dated, and any new transmission corridor should be based on a vision of building a modern infrastructure that is futureproof. High voltage DC (HVDC) transmission technology falls in this category: it is the most economical way to build large transmission lines and relies on sophisticated electronics and flexible controls, rather than just passive components like switchgear and transformers. This project is aimed at establishing the technical and economic feasibility of a network of HVDC lines that are interconnected to form a multi-terminal DC network. HVDC transmission is not a new technology and United States has a number of such lines; however, these are point to point transmissions and do not form a DC grid. Modeling and analyzing DC grids is challenging since there are no established modeling tools and the traditional ways of modeling AC grids fall short of providing the fidelity required the fast dynamics of the DC grid. This project aims to build a software-in-the-loop simulator for a multi-terminal HVDC grid, called MULTISIM and, establish new control and protection algorithms to operate such a connected DC system. NLR, a key partner, established the core framework of the MULTISIM simulator and validated its functionality. The GE Vernova team, created a full-scale model of a four-terminal HVDC network using PSCAD (Power Systems Computer Aided Design) software and established the baseline performance of the system during normal and fault operation. The project was started on 10/12024 with a kick-off meeting held on 12/11/2024 and ran through two quarters till termination. All the tasks, milestones and deliverables during this period were met. Several interim reports detailing the various tasks were submitted. The following sections provide details on the completed tasks till the project pause and termination after Q2.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

DOE Challenges and Opportunities Associated with Accountable Nuclear Material Needs for Development and Commercialization of Fusion Nuclear Energy

Fusion energy represents a transformative opportunity to deliver a safe, plentiful, and carbon-free source of reliable primary power. In recent years, fusion research and development have accelerated significantly, particularly within the US, driven by decades of foundational public investment. Notably, in 2024 the US Department of Energy (DOE) established a comprehensive Fusion Energy Strategy aimed at collaborating with industry partners to enable the deployment of fusion power plants and grid integration by the 2030s. This strategy is chiefly implemented through the DOE Office of Science (SC) Fusion Energy Sciences program. This project was initiated to identify potential approaches for the Office of Environment, Safety, and Health (NA-ESH-12) within DOE’s National Nuclear Security Administration to begin engagement with the fusion community on future accountable material needs. The goal of the project is to inform and influence the supply of and demand for accountable nuclear materials as fusion energy is developed and commercialized. NA-ESH-12 must proactively engage with the fusion community regarding the production and management of accountable nuclear materials. Given the complexity and scale of materials required for research, pilot projects, and eventual commercial reactors, early coordination is vital. The project’s objective is to provide insights that will shape the supply and demand landscape for critical nuclear materials, ensuring that DOE is prepared to effectively support fusion energy development and commercialization. In FY 2025, an initial limited review was conducted to identify the status of the fusion energy community’s progress toward full-scale energy production and the need for accountable nuclear material. This included communications with SC, NA-ESH-12, Savannah River National Laboratory, and Oak Ridge National Laboratory, and attending the Rutgers University–sponsored Supply Chain Workshop: Scaling the Fusion Industry and the International Atomic Energy Agency’s Ninth DEMO Programme Workshop. The review to date indicates that the amounts of tritium, lithium-6, and deuterium required by the fusion industry will be dependent on fuel type, breeding technology, blankets, and R&D improvements. One concern is that the commercial sector does not have a sufficient supply chain to meet the demand for development and commercialization for fusion energy production. The supply and demand estimates for these materials should be routinely reviewed as fusion technologies mature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1991

Analysis of pressure-broadened ozone spectra in the 3 micron region

This work involves the analysis of a series of McMath Fourier Transform Infrared (FTIR) spectra of ozone broadened by mixing with air (four different pressures), nitrogen (three pressures), or oxygen (three pressures). Each spectrum covers the region from 2396 to 4057 cm(-1). This study focused on the 3 sub nu sub 3 band in t 3000 to 3060 cm(-1). The band is analyzed by first dividing its region into small intervals containing a few well isolated absorption lines of reasonable intensity. Each of these small intervals is fit by multiple iterations of the nonlinear least squares program until residuals (the difference between calculated and observed spectrum, as a percent of the strongest intensity in the interval) are minimized to a reasonable value which corresponds to the noise level of the measured spectrum. Position, intensity, and half-width are recorded for later analysis. From the measured half-widths, a pressure broadening coefficient was determined for each absorption line. Pressure shifts were determined by comparing observed line positions in the spectra of the diluted ozone samples to tabulated line positions determined from spectra of pure gas samples. Comparisons to other work on ozone indicate that the broadening and shift coefficients determined in this study are consistent with those determined in other spectral regions.

Prochaska, Eleanor S.↗
NASA NTRS1994

Program Helps Design Tests Of Developmental Software

Computer program called "A Formal Test Representation Language and Tool for Functional Test Designs" (TRL) provides automatic software tool and formal language used to implement category-partition method and produce specification of test cases in testing phase of development of software. Category-partition method useful in defining input, outputs, and purpose of test-design phase of development and combines benefits of choosing normal cases having error-exposing properties. Traceability maintained quite easily by creating test design for each objective in test plan. Effort to transform test cases into procedures simplified by use of automatic software tool to create cases based on test design. Method enables rapid elimination of undesired test cases from consideration and facilitates review of test designs by peer groups. Written in C language.

Hops, Jonathan↗
NASA NTRS1989

Lipophilic pigments from the benthos of a perennially ice-covered Antarctic lake

The benthos of a perennially ice-covered Antarctic lake, Lake Hoare, contained three distinct 'signatures' of lipophilic pigments. Cyanobacterial mats found in the moat at the periphery of the lake were dominated by the carotenoid myxoxanthophyll; carotenoids: chlorophyll a ratios in this high light environment ranged from 3 to 6.8. Chlorophyll c and fucoxanthin, pigments typical of golden-brown algae, were found at 10 to 20 m depths where the benthos is aerobic. Anaerobic benthic sediments at 20 to 30 m depths were characterized by a third pigment signature dominated by a carotenoid, tentatively identified as alloxanthin from planktonic cryptomonads, and by phaeophytin b from senescent green algae. Pigments were not found associated with alternating organic and sediment layers. As microzooplankton grazers are absent from this closed system and transformation rates are reduced at low temperatures, the benthos beneath the lake ice appears to contain a record of past phytoplankton blooms undergoing decay.

NASA Discipline Number 52-30↗
NASA NTRS2005

Two-Dimensional Ffowcs Williams/Hawkings Equation Solver

FWH2D is a Fortran 90 computer program that solves a two-dimensional (2D) version of the equation, derived by J. E. Ffowcs Williams and D. L. Hawkings, for sound generated by turbulent flow. FWH2D was developed especially for estimating noise generated by airflows around such approximately 2D airframe components as slats. The user provides input data on fluctuations of pressure, density, and velocity on some surface. These data are combined with information about the geometry of the surface to calculate histories of thickness and loading terms. These histories are fast-Fourier-transformed into the frequency domain. For each frequency of interest and each observer position specified by the user, kernel functions are integrated over the surface by use of the trapezoidal rule to calculate a pressure signal. The resulting frequency-domain signals are inverse-fast-Fourier-transformed back into the time domain. The output of the code consists of the time- and frequency-domain representations of the pressure signals at the observer positions. Because of its approximate nature, FWH2D overpredicts the noise from a finite-length (3D) component. The advantage of FWH2D is that it requires a fraction of the computation time of a 3D Ffowcs Williams/Hawkings solver.

Lockard, David P.↗
DOE OSTI2018

SLEEC: Semantics-Rich Libraries for Effective Exascale Computation. Final Technical Report

SLEEC (Semantics-rich Libraries for Effective Exascale Computation) was a project funded by the Department of Energy X-Stack Program, award number DE-SC0008629. The initial project period was September 2012–August 2015. The project was renewed for an additional year, expiring August 2016. Finally, the project received a no-cost extension, leading to a final expiry date of August 2017. Modern applications, especially those intended to run at exascale, are not written from scratch. Instead, they are built by stitching together various carefully-written, hand-tuned libraries. Correctly composing these libraries is difficult, but traditional compilers are unable to effectively analyze and transform across abstraction layers. Domain specific compilers integrate semantic knowledge into compilers, allowing them to transform applications that use particular domain-specific languages, or domain libraries. But they do not help when new domains are developed, or applications span multiple domains. SLEEC aims to fix these problems. To do so, we are building generic compiler and runtime infrastructures that are semantics-aware but not domain-specific. By performing optimizations related to the semantics of a domain library, the same infrastructure can be made generic and apply across multiple domains.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2008

Spaceborne Processor Array

A Spaceborne Processor Array in Multifunctional Structure (SPAMS) can lower the total mass of the electronic and structural overhead of spacecraft, resulting in reduced launch costs, while increasing the science return through dynamic onboard computing. SPAMS integrates the multifunctional structure (MFS) and the Gilgamesh Memory, Intelligence, and Network Device (MIND) multi-core in-memory computer architecture into a single-system super-architecture. This transforms every inch of a spacecraft into a sharable, interconnected, smart computing element to increase computing performance while simultaneously reducing mass. The MIND in-memory architecture provides a foundation for high-performance, low-power, and fault-tolerant computing. The MIND chip has an internal structure that includes memory, processing, and communication functionality. The Gilgamesh is a scalable system comprising multiple MIND chips interconnected to operate as a single, tightly coupled, parallel computer. The array of MIND components shares a global, virtual name space for program variables and tasks that are allocated at run time to the distributed physical memory and processing resources. Individual processor- memory nodes can be activated or powered down at run time to provide active power management and to configure around faults. A SPAMS system is comprised of a distributed Gilgamesh array built into MFS, interfaces into instrument and communication subsystems, a mass storage interface, and a radiation-hardened flight computer.

Chow, Edward T.↗
NASA NTRS1995

Search for molecular absorptions with the Fourier Transform Spectrometer

The objective of this research was a search for water molecules in the gas phase in molecular clouds. Water should be among the most abundant gases in the clouds and is of fundamental importance in gas chemistry, cloud cooling, shock wave chemistry, and gas-grain interactions of interstellar dust. Detection of water in Comet Halley in the 2.7 micron v(3) band in 1986 had shown that airborne H2O observations are feasible (ground-based observations of H2O are impossible because of the massive water content of the atmosphere). We planned to observe the v(3) band in interstellar clouds where a number of lines of this band should be in absorption. The search for H2O commenced in 1988 with a two flight program on the KAO. this resulted in a detection of interstellar H2O with S/N of 2-4 in the v(3) 1(01)-2(02) line at 3801.42/cm. A subsequent flight series of two flights in 1989 resulted in confirmation to the 3801.42/cm line detection and the detection of altogether four strong lines in the 000-001 v(3) vibration-rotation band of H2O.

Knacke, Roger F.↗
DOE OSTI2023

Microstructural Simulation of Ion-Irradiated Natural Rocks and Minerals

This report details the contribution of Oak Ridge National Laboratory to the Nuclear Energy University Program (NEUP) project, "Rapid Characterization of Concrete Mineralogy using Multi-Scale Tools" led by the University of Illinois at Urbana-Champaign. To support the subsequent license renewal (SLR) of the US nuclear power plants (NPPs) fleet, the performance of concrete-forming aggregates against neutron irradiation needs to be assessed. Ion irradiation is proposed as a rapid, cost-effective surrogate method to full neutron irradiation testing. To complement the characterization of ion-irradiated rock specimens, ORNL has run finite-elements and fast-Fourier transform (FFT-based) simulations using the codes MARS and Microstructure-Oriented Scientific Analysis of Irradiated Concrete (MOSAIC). The main conclusion of this analysis is that the apparent post–ion-irradiation step-height underestimates the accumulated free radiation-induced volumetric expansion (RIVE) in the ion-implanted depth by about 15% at full amorphization and about 25% toward the beginning of the ion irradiation experiment. The discrepancy is explained by the fact that the step height is proportional to the sum of the RIVE (i.e., one third of the RIVE) and the irradiation-assisted plastic strains in the vertical direction (lower than two thirds of the RIVE). Because of the large lateral compressive stresses caused by the restraining effect of the unirradiated substrate, the stress field in the mineral grains and at the grain boundary (GB) in the ion-implanted layer is much different than the comparable stress field occurring during neutron irradiation. Hence, the mismatch RIVE causing cracks in the rock-forming minerals leads to different cracking patterns. Ion irradiation continues to be used as a rapid technique to assess the RIVE potential of rocks.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Feasibility Study of Advanced Manufacturing Techniques and Compositions of High Entropy Alloys

In line with the objectives of Department of Energy’s Office of Nuclear Energy Advanced Materials and Manufacturing technologies program (AMMT), this work focuses on new materials development and qualification research and development for next-generation, high-temperature nuclear reactors. While the currently qualified nuclear materials have demonstrated significant irradiation resistance at high temperatures, the community is still interested in materials that can sustain the harsh environments found in nuclear reactors for temperatures up to 1,000°C for nearly 100,000 hours. High entropy alloys (HEAs) have the potential to serve in these extreme environments of next generation nuclear reactors due to their unique phase transformation pathways and nanoscale and mesoscale microstructures. The current work focuses on understanding such nuclear energy relevant HEAs through a detailed literature survey and developing a decision matrix with criteria for identification of HEAs with may have most impact and value for further examination.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Computation of three-dimensional compressible boundary layers to fourth-order accuracy on wings and fuselages

A solution method, fourth-order accurate in the body-normal direction and second-order accurate in the stream surface directions, to solve the compressible 3-D boundary layer equations is presented. The transformation used, the discretization details, and the solution procedure are described. Ten validation cases of varying complexity are presented and results of calculation given. The results range from subsonic flow to supersonic flow and involve 2-D or 3-D geometries. Applications to laminar flow past wing and fuselage-type bodies are discussed. An interface procedure is used to solve the surface Euler equations with the inviscid flow pressure field as the input to assure accurate boundary conditions at the boundary layer edge. Complete details of the computer program used and information necessary to run each of the test cases are given in the Appendix.

Iyer, Venkit↗
NASA NTRS2016

Satellite Estimation of Fractional Cover in Several California Specialty Crops

Past research in California and elsewhere has revealed strong relationships between satellite NDVI, photosynthetically active vegetation fraction (Fc), and crop evapotranspiration (ETc). Estimation of ETc can support efficiency of irrigation practice, which enhances water security and may mitigate nitrate leaching. The U.C. Cooperative Extension previously developed the CropManage (CM) web application for evaluation of crop water requirement and irrigation scheduling for several high-value specialty crops. CM currently uses empirical equations to predict daily Fc as a function of crop type, planting date and expected harvest date. The Fc prediction is transformed to fraction of reference ET and combined with reference data from the California Irrigation Management Information System to estimate daily ETc. In the current study, atmospherically-corrected Landsat NDVI data were compared with in-situ Fc estimates on several crops in the Salinas Valley during 2011-2014. The satellite data were observed on day of ground collection or were linearly interpolated across no more than an 8-day revisit period. Results will be presented for lettuce, spinach, celery, broccoli, cauliflower, cabbage, peppers, and strawberry. An application programming interface (API) allows CM and other clients to automatically retrieve NDVI and associated data from NASA's Satellite Irrigation Management Support (SIMS) web service. The SIMS API allows for queries both by individual points or user-defined polygons, and provides data for individual days or annual timeseries. Updates to the CM web app will convert these NDVI data to Fc on a crop-specific basis. The satellite observations are expected to play a support role in Salinas Valley, and may eventually serve as a primary data source as CM is extended to crop systems or regions where Fc is less predictable.

satellite↗
DOE OSTI2020

Managing Hanford's Direct Feed Low Activity Waste Program - 20002

The Office of River Protection (ORP) is responsible for the management and completion of the River Protection Project (RPP) mission, which comprises both the Hanford Site tank farms operations and the completion and operation of the Waste Treatment and Immobilization Plant Project. The RPP mission is to safely retrieve, treat, and immobilize Hanford's high-level and low-activity tank waste and close the tank farms to protect the Columbia River. The Direct-Feed Low-Activity Waste (DFLAW) Program is a major subset of the overall RPP mission, providing disposition of low-activity waste. The scope is to retrieve, treat, and immobilize the low-activity waste at the Low-Activity Waste Facility. DFLAW will begin operations no later than December 2023. The DFLAW Program overarches a suite of individual projects, activities, and infrastructure upgrades. The major projects and activities include multiple contractors under both ORP and the Richland Operations Office, underscoring the need for effective integration, coordination, and collaboration. The objectives of the DFLAW Program leadership team are to: - Effectively coordinate and integrate the projects that comprise the DFLAW Program - Manage the interfaces between the projects so that the integrated DFLAW Program is completed successfully - Ensure the DFLAW portfolio of projects operate as required without gaps or conflicts at the interfaces. DOE is accomplishing these objectives through a newly established leadership model that integrates the DOE and contractor work streams and promotes a teamwork model to enable collaborative success. Long considered one of the most formidable cleanup challenges at Hanford, the Department of Energy and its contractors are on the verge of achieving a cleanup commitment that has been decades in the making. DOE is preparing to vitrify (turn to glass) Hanford's chemical and radioactive tank waste using the DFLAW process. The Modified Consent Decree milestone for completing hot commissioning of the Hanford Site's Low- Activity Waste Facility is Dec. 31, 2023. While this milestone may seem distant under normal project management circumstances, it is a relatively short period of time for the operational and cultural transformation necessary to successfully begin treating tank waste at Hanford. Direct feed means separating the waste at a tank farm to remove the more radioactive portion (i.e., solids and cesium) so that the resulting low-activity (less radioactive) waste can be fed directly to the Waste Treatment and Immobilization Plant's Low-Activity Waste Facility. Starting DFLAW will require a singular, intensive leadership focus, along with a sustained, collective commitment to excellence and teamwork by the Department and its contractors. Major upgrades to Hanford's infrastructure will occur prior to startup. Supporting DFLAW operations requires significant integration between the DFLAW facilities - the Waste Treatment Plant, Hanford's tank farms, effluent treatment facilities, disposal facilities - and between all of the site contractors to achieve success. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

A Measurement‐Model Fusion Approach for Improved Wet Deposition Maps and Trends

Abstract Air quality models provide spatial fields of wet deposition (WD) and dry deposition that explicitly account for the transport and transformation of emissions from thousands of sources. However, many sources of uncertainty in the air quality model including errors in emissions and meteorological inputs (particularly precipitation) and incomplete descriptions of the chemical and physical processes governing deposition can lead to bias and error in the simulation of WD. We present an approach to bias correct Community Multiscale Air Quality model output over the contiguous United States using observation‐based gridded precipitation data generated by the Parameter‐elevation Regressions on Independent Slopes Model and WD observations at the National Atmospheric Deposition Program National Trends Network sites. A cross‐validation analysis shows that the adjusted annual accumulated WD for NO 3 − , NH 4 + , and SO 4 2− from 2002 to 2012 has less bias and higher correlation with observed values than the base model output without adjustment. Temporal trends in observed WD are captured well by the adjusted model simulations across the entire contiguous United States. Consistent with previous trend analyses, WD NO 3 − and SO 4 2− are shown to decrease during this period in the eastern half of the United States, particularly in the Northeast, while remaining nearly constant in the West. Trends in WD of NH 4 + are more spatially and temporally heterogeneous, with some positive trends in the Great Plains and Central Valley of CA and slightly negative trends in the south.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Integrating Applied Energy and BER Smart Data Capabilities to Develop a DOE Data Fabric for Energy-Water R&D

Focal Area(s): 1) Data acquisition and assimilation enabled by machine learning, AI, and advanced methods including experimental/network design/optimization, unsupervised learning (including deep learning), and hardware-related efforts involving AI (e.g., edge computing). Science Challenge: DOE R&D, including DOE’s Basic Energy Research (BER)’s Environmental Systems Science Division (EESSD) program and DOE’s applied energy research (AER) programs (EERE, FE, and NE) are producers and consumers of Earth systems datasets. This white paper focuses on the first topic area from the call in relation to how crosscutting resources and innovations from DOE’s EESSD and AER can be brought to bear to mutual benefit and more efficient energy-water, Earth system data resources through improved. The overarching challenge posed by this call focuses on how DOE can directly leverage artificial intelligence (AI) to engineer a substantial (paradigm-changing) improvement in Earth System Predictability? While stemming from DOE BER’s EESSD program, this is a challenge that is faced and also being addressed by DOE’s AER programs. Over the past decade plus, FE, EERE, and NE programs have made important strides towards addressing this need. These strides are in many ways highly complementary to EESSD’s MODEX efforts. Energy water systems spanning metocean to groundwater to surface water systems all are data driven whether for basic energy or applied energy. These are remote, multi-variate, complex natural, and in many cases engineered, systems. Key needs and challenges of both EESSD and AER include developing data-focused tools to enhance data search and discovery to fill in knowledge gaps (address sparse data challenge), and rapidly transform datasets, including disparate and multi-source data. Leveraging DOE on-premise computing (HPC, exascale) infrastructure supports the computing-intensive algorithms required to execute these data acquisition and transformation processes to derive enriched knowledge and data, driving AI/ML and big data analytics for these systems. The opportunity lies in combining BER and AER efforts to provide a more robust, advanced, efficient and complete computing data fabric to address energy-water data acquisition and assimilation needs which currently pose significant impediments to AI/ML predictions and research.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Commercial Building Energy Code Field Study (Final Report)

What is the dollar value of increasing compliance with the energy code? Ultimately, this is the question that policy makers, funders, and program implementers care about. With this in mind, Pacific Northwest National Laboratory (PNNL) developed a new methodology capable of determining how much energy cost savings could potentially be gained through better compliance with the code (Rosenberg et al. 2016). On March 2, 2016 DOE issued Funding Opportunity Announcement (FOA) Number DE-FOA-0001532, requesting proposals to develop and test a methodology for identifying the commercial energy code requirements that can provide the maximum cost-effective energy and cost savings through increased compliance. Awarded to the Institute for Market Transformation, this report summarizes the development and testing of a commercial code compliance methodology, including a summary of results, statistical analysis of sample, and best practices for others implementing a commercial energy code compliance field study.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2023

Thermal Scattering Law Data Development for Paraffin Wax

Paraffin wax is often used as a nuclear moderator to slow down the fast neutrons in experimental critical assemblies [1]. It is a colorless and soft solid material that consists primarily of straight-chain alkanes (n-alkanes), which are hydrocarbons with the general formula CnH2n+2 [2-3]. The length of the hydrocarbon chain ranges from C20 to C30 and higher [2]. It is distinguished by its solid state at room temperature and begins to melt above approximately 310 K [4]. Paraffin wax is a commonly employed substance in the manufacture of shielding. One of its noteworthy characteristics is its ability to effectively absorb the neutrons. Also, it possesses a high macroscopic cross section, which enables it to efficiently moderate neutrons. As a result, paraffin wax is extensively utilized in various applications where moderation and shielding of neutrons are needed. For simulations, it is necessary to evaluate its thermal scattering law (TSL) and cross sections. Computationally, classical molecular dynamics (CMD) simulations provide the capability of simulating atomic details. For example, several unary, binary, and few multi component mixtures have been investigated of the paraffin model by using molecular dynamics simulations [5-12]. An assessment of thermal neutron scattering in a heavy paraffinic oil treated both as a solid and a viscous fluid containing 25% linear branched paraffin (C30H62), 35% one ring cycloalkane (C30H60), 15% two rings cycloalkane (C30H58), and 25% aromatic (C30H60) chains has been studied using CMD simulations for producing TSL data [13]. Nevertheless, there is lack of TSL and cross section data for paraffin wax as most of the reported analyses focus on the unary and binary mixture of n-alkanes, which is not consistent with actual paraffin wax [2]. In this work, we applied the equilibrium CMD simulations technique to explore the structure and dynamical properties of wax, which are fundamental input to calculate the TSL. A paraffin wax system was modeled using the CMD code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) [14-15] with the semi-empirical COMPASS [16] force field. The density of state (DOS) was calculated from the normalized velocity autocorrelation function (VACF), which is the Fourier transform of the normalized VACF. The DOS was used for the calculation of the TSL and thermal scattering cross sections. The paraffin wax atomic system was constructed by using the MedeA material design platform [17], and was benchmarked using available properties (i.e., density, bond lengths, angles, diffusivity, and viscosity).

Nuclear Criticality Safety Program (NCSP)↗