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Ramic, Kemal

Publications and source records attributed to Ramic, Kemal.

18 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Ab-initio molecular dynamics study of eutectic chloride salt: MgCl2–NaCl–KCl

Ionic liquid materials are viable candidates as a heat transfer fluid (HTF) in a wide range of applications, notably within concentrated solar power (CSP) technology and molten salt reactors (MSRs). For next-generation CSP and MSR technologies that strive for higher power generation efficiency, a HTF with wide liquid phase range and energy storage capabilities is crucial. Studies have shown that eutectic chloride salts exhibit thermal stability at high temperatures, high heat storage capacity, and are less expensive than nitrate and carbonate salts. However, the experimental data needed to fully evaluate the potential of eutectic chloride salts as a HTF contender are scarce and entail large uncertainties. Considering the high cost and potential hazards associated with the experimental methods used to determine the properties of ionic liquids, molecular modeling can be used as a viable alternative resource. In this study, the eutectic ternary chloride salt MgCl 2 –NaCl–KCl is modeled using ab-initio molecular dynamics simulations (AIMDs) in the liquid phase. Using the simulated data, the thermophysical and transport properties of eutectic chloride salt can be calculated: density, viscosity, heat capacity, diffusion coefficient, and ionic conductivity. For an initial model validation, experimental pair-distribution function data were obtained from X-ray total scattering techniques and compared to the theoretical pair-distribution function. Additionally, theoretical viscosity values are compared to experimental viscosity values for a similar system. The results provide a starting foundation for a MgCl 2 –NaCl–KCl model that can be extended to predict other fundamental properties.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2023

Status Report of Joint RPI/ORNL NCSP Task for Thermal Neutron Total Cross Section Measurements

A new cold neutron moderator system was developed and constructed at the Rensselaer Polytechnic Institute (RPI) Gaerttner Linear Accelerator. This system was then used to measure the neutron total cross section in the thermal energy range for polyethylene, polystyrene, Lucite, and yttrium hydride. In tandem with these measurements, a fitting procedure was developed at Oak Ridge National Laboratory to vary computationally simulated phonon density of states until a fit with differential and integral data was achieved. This model, combined with the new RPI total cross section data, was used to generate thermal scattering law files for the materials measured at RPI.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Advanced Modeling and Simulation Methods for Evaluation of Thermal Neutron Scattering Materials

With the rise of interest in thermal neutron scattering data for advanced reactor, criticality safety, and shielding applications, new experimental data are required for evaluation of new materials or for re-evaluation (or validations) of previously evaluated materials. New experimental data are evaluated in a three-step process: (1) computing the phonon characteristics, (2) computing the dynamic structure factor (DSF) from the data, and (3) using the experimental setup to simulate the experimental data. All three steps have challenges, ranging from the need for a sufficiently general material simulation code—a processing code that can compute the corresponding DSF—to having a detailed layout of the instrument/beamline/facility where the data were measured. Whereas phonon characteristics of materials can be computed using various methods (molecular dynamics, density functional theory, etc.), a high-fidelity computation of the DSF and the simulation of the experiment based on the DSF is vital to the accuracy of the evaluation. The latter two steps can be achieved by using the two corresponding code systems developed by instrument scientists at the Spallation Neutron Source (SNS) at Oak Ridge National Laboratory: (1) OCLIMAX, a program that calculates the dynamic structure factor from DFT and MD simulation results, and (2) MCViNE, a Monte Carlo neutron ray-tracing program designed to simulate neutron scattering experiments. Recently, polyethylene and yttrium hydride were measured at the Wide Angular-Range Chopper (ARCS) and SEQUOIA instrument stations of the SNS. These experiments are simulated using the density functional theory code, the Cambridge Serial Total Energy Package (CASTEP), to compute its phonon characteristics (eigenvalues/vectors and PDOS), which is then processed using OCLIMAX to yield the DSF, and finally the data at each instrument station are simulated by the MCViNE for comparison to the measured data for evaluation. For comparison to conventional evaluation methods, the scattering data processed from OCLIMAX are compared against those processed from the LEAPR module of NJOY, and the results from MCViNE simulations are compared against previously used simplified beamline models implemented in the Monte Carlo N-Particle (MCNP) code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Advancements in Validation of TSLs through Inelastic Neutron Scattering and Transmission Measurements [Slides]

This presentation finds that INS measurements are not as variable based on sample composition, because phonon spectra is a properly of the bulk material. Additionally, INS and transmission measurements are and should be the most significant part of TSL validation, as they are the fundamental quantities used by Monte Carlo neutronics codes. Relaying solely on theoretical atomistic calculations for TSL evaluation is not enough, they are highly dependent on inter-atomic potentials (which are not the most accurate depending on the quantity trying to be reproduced) and evaluators knowledge and understanding of the material being studied. When dealing with Crit. benchmarks - While extremely useful for validation of nuclear data at all energies, critical benchmarks are not the best tool to provide a definitive answer on conflicting TSLs. Finally, INS and transmission measurements need to be the basis of validation of TSLs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Advancements in Validation of TSLs through Inelastic Neutron Scattering and Transmission Measurements [Abstract]

Historically, the free gas approximation has been used to treat the thermal scattering of neutrons with energies below a few electron-volts (eV) in unevaluated materials. However, this method inadequately reproduces neutron scattering at these energies. Until recently, only a limited number of materials had available thermal scattering law (TSL) files/libraries in the ENDF nuclear data libraries in this energy range. With advancements in atomistic modeling techniques, such as molecular dynamics, ab-initio molecular dynamics, and density functional theory, TSL libraries have become available for many more materials. This is particularly relevant due to the rising interest in several advanced reactor systems that require novel moderator and reflector materials. While quasi-integral and integral benchmarks have been designed to validate historically important moderator materials (such as light water and polyethylene), there is currently a lack of standard validation methods for TSLs, especially when multiple conflicting TSLs exist. To address this issue, the Oak Ridge National Lab Nuclear Data group has been working on utilizing inelastic neutron scattering (INS) measurements combined with transmission (i.e., total cross section) measurements to evaluate and validate TSLs for different materials. We plan to demonstrate how this method has worked on materials such as polyethylene, lucite, and polystyrene. In addition, we will compare the newly created libraries to ENDF libraries for these materials and explain why integral benchmarks should not be used for validation when multiple TSLs exist.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Development of Transmission Measurements Capability at VISION Spectrometer [Slides]

This presentation covers the development of transmission measurements capability at VISION Spectrometer. Main takeaways include that INS and transmission measurements are and should be the most significant part of TSL validation, as they are the fundamental quantities used by Monte Carlo neutronics codes. Additionally, the development of transmission capability at VISION instrument has commenced. Promising first results have been obtained with a big impact by the use of the collimators. Finally, Areas of improvement have been identified and new measurements are planned for June.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

Thermal Cross Section Measurements At The RPI LINAC

Recently, a cold moderator was designed and developed for use at the Rensselaer Polytechnic Institute Linear Accelerator (RPI LINAC). This cold moderator proved to easily and safely couple to an existing neutron producing target, while enhancing neutron flux below 0.02 eV by up to a factor of 8 by cooling polyethylene down to 29 K. This cold moderator capability allowed for significantly improved counting statistics below 0.02 eV not previously possible due to a poor signal to background ratio. Additionally, testing was performed to characterize the energy resolution of the new cold moderator system and found the system easily capable of resolving resonances in Ta-181 at 4 and 10 eV, while also clearly resolving the Bragg edges found in Be metal below 0.01 eV. Furthermore, following the design and development of a cold polyethylene moderator, a series of thermal total cross section measurements were performed for polyethylene, polystyrene, Plexiglas and yttrium hydride in the thermal region. These measurements serve to help validate thermal scattering law (TSL) evaluations in the 0.0005 – 1 eV energy range. For polyethylene and polystyrene, two sets of experiments were performed – one with the Enhanced Thermal Target (ETT) and another with the ETT plus the new cold moderator capability (ETTC). The yttrium hydride and Plexiglas measurements were only performed with the ETTC. The measurements for polyethylene help to validate the data processing methodology when using the ETTC, while extending the measured range of polyethylene down to 0.0005 eV. Two different Plexiglas, Plexiglas G and Plexiglas G-UVT, and two different concentrations of yttrium hydride, H/Y = 1.85 and 1.68, were measured. Overall, all materials had generally good agreement with their ENDF/B-VIII.0 TSL evaluations, though some discrepancies were noticed. In the case of the yttrium hydride, the high energy oscillations in the hydrogen cross section and the low energy Bragg edges in the yttrium cross section were clearly seen. These measurements represent the first total cross section measurements that encompass the entire thermal region from 0.0005 – 1 eV for polystyrene and yttrium hydride.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2023

On Integral Benchmarks for Resolving TSL Conflicts for ENDF/B-VIII.1 Release [Slides]

This presentation touches on polystyrene ORNL evaluation in TSL review process for ENDF/B-VIII.1. the presentation found excellent agreement with INS and transmission measurements. Additionally, PS and PE evaluations with different phonon spectra, similar total xs., calculate keff similarly. This presentation found for critical benchmarks. While extremely useful for validation of nuclear data at all energies, critical benchmarks are not the best tool to provide a definitive answer on conflicting TSLs. In conclusion this presentation found INS and transmission measurements need to be the basis of validation of TSLs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

ORNL’s Continuing Efforts in Evaluating and Validating TSLs [Slides]

This presentation finds that INS measurements are not as variable based on sample composition, because phonon spectra is a properly of the bulk material. Additionally, INS and transmission measurements are and should be the most significant part of TSL validation, as they are the fundamental quantities used by Monte Carlo neutronics codes. This presentation reasons that relaying solely on theoretical atomistic calculations for TSL evaluation is not enough, they are highly dependent on inter-atomic potentials (which are not the most accurate depending on the quantity trying to be reproduced) and evaluators knowledge and understanding of the material being studied. Finally on Critical benchmarks, while extremely useful for validation of nuclear data at all energies, critical benchmarks are not the best tool to provide a definitive answer on conflicting TSLs. The presentation concludes that INS and transmission measurements need to be the basis of validation of TSLs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Applying Methodology for Evaluating and Validating TSLs to Materials of Interest to NCSP [Slides]

This presentation covers the topic of applying methodology for evaluation validation of TSLs to material of interest to the Nuclear Criticality Safety Program (NCSP). The talk covers recent efforts in validating thermal neutron scattering cross sections. The presentation also proposes a methodology for not only validating thermal scattering files that utilizes all available experimental data, but also for evaluating new libraries as demonstrated on Polystyrene and Lucite

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Status of ORNL TSL evaluations [Slides]

This lecture provides details on the status of ORNL TSL evaluations. Main sections include modeling of concrete, updates of polyethylene evaluation, and initial transmission measurements at Oak Ridge National Labatory (ORNL). The presentation Conclusions show that literature review and initial modeling of concrete components have been performed. INS and transmission measurements of concrete and hydrated cement have been also planned. Additionally, A new TSL library for Polyethylene was created and submitted to NNDC and development for a new transmission capability at ORNL is underway.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development of In-Situ Corrosion Kinetics and Salt Property Measurements (Final Technical Report)

The goal of this research is to fill the knowledge gaps of salt properties and gain a fundamental understanding of corrosion mechanisms, thereby to guiding material selections of salts and containment materials. The proposed research is focused on building unique cross-cutting research capabilities that can perform research and analysis relevant to the following three research topics important for Generation 3 Concentrating Solar Power Systems: (1) Material characterization including investigations of fluid thermophysical properties and stability, (2) Durability testing of containment materials, and (3) Corrosion behavior characterization relative to levels of known contaminants (e.g., water and oxygen) in Heat Transfer Fluid (HTF).

14 SOLAR ENERGY↗