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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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DOE OSTI2014

Relaxation times of the two-phonon processes with spin-flip and spin-conserving in quantum dots

We perform a theoretical investigation on the two-phonon processes of the spin-flip and spin-conserving relaxation in quantum dots in the frame of the Huang-Rhys' lattice relaxation model. We find that the relaxation time of the spin-flip is two orders of magnitude longer than that of the spin-conserving, which is in agreement with previous experimental measurements. Moreover, the opposite variational trends of the relaxation time as a function of the energy separation for two-phonon processes are obtained in different temperature regime. The relaxation times display the oscillatory behaviors at the demarcation point with increasing magnetic field, where the energy separation matches the optical phonon energy and results in the optical phonon resonance. These results are useful in understanding the intraband levels' relaxation in quantum dots and could be helpful in designing photoelectric and spin-memory devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

OBSERVATIONS AND MAGNETIC FIELD MODELING OF THE FLARE/CORONAL MASS EJECTION EVENT ON 2010 APRIL 8

We present a study of the flare/coronal mass ejection event that occurred in Active Region 11060 on 2010 April 8. This event also involves a filament eruption, EIT wave, and coronal dimming. Prior to the flare onset and filament eruption, both SDO/AIA and STEREO/EUVI observe a nearly horizontal filament ejection along the internal polarity inversion line, where flux cancellations frequently occur as observed by SDO/HMI. Using the flux-rope insertion method developed by van Ballegooijen, we construct a grid of magnetic field models using two magneto-frictional relaxation methods. We find that the poloidal flux is significantly reduced during the relaxation process, though one relaxation method preserves the poloidal flux better than the other. The best-fit pre-flare NLFFF model is constrained by matching the coronal loops observed by SDO/AIA and Hinode/XRT. We find that the axial flux in this model is very close to the threshold of instability. For the model that becomes unstable due to an increase of the axial flux, the reconnected field lines below the X-point closely match the observed highly sheared flare loops at the event onset. The footpoints of the erupting flux rope are located around the coronal dimming regions. Both observational and modeling results support the premise that this event may be initiated by catastrophic loss of equilibrium caused by an increase of the axial flux in the flux rope, which is driven by flux cancellations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

What do simulations predict for the galaxy stellar mass function and its evolution in different environments?

We present a comparison between the observed galaxy stellar mass function and the one predicted from the De Lucia and Blaizot semi-analytic model applied to the Millennium Simulation, for cluster satellites and galaxies in the field (meant as a wide portion of the sky, including all environments), in the local universe (z ∼ 0.06), and at intermediate redshift (z ∼ 0.6), with the aim to shed light on the processes which regulate the mass distribution in different environments. While the mass functions in the field and in its finer environments (groups, binary, and single systems) are well matched in the local universe down to the completeness limit of the observational sample, the model overpredicts the number of low-mass galaxies in the field at z ∼ 0.6 and in clusters at both redshifts. Above M {sub *} = 10{sup 10.25} M {sub ☉}, it reproduces the observed similarity of the cluster and field mass functions but not the observed evolution. Our results point out two shortcomings of the model: an incorrect treatment of cluster-specific environmental effects and an overefficient galaxy formation at early times (as already found by, e.g., Weinmann et al.). Next, we consider only simulations. Also using the Guo et al. model, we find that the high-mass end of the mass functions depends on halo mass: only very massive halos host massive galaxies, with the result that their mass function is flatter. Above M {sub *} = 10{sup 9.4} M {sub ☉}, simulations show an evolution in the number of the most massive galaxies in all environments. Mass functions obtained from the two prescriptions are different, however, results are qualitatively similar, indicating that the adopted methods to model the evolution of central and satellite galaxies still have to be better implemented in semi-analytic models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Lung deformations and radiation-induced regional lung collapse in patients treated with stereotactic body radiation therapy

Purpose: To differentiate radiation-induced fibrosis from regional lung collapse outside of the high dose region in patients treated with stereotactic body radiation therapy (SBRT) for lung tumors. Methods: Lung deformation maps were computed from pre-treatment and post-treatment computed tomography (CT) scans using a point-to-point translation method. Fifty anatomical landmarks inside the lung (vessel or airway branches) were matched on planning and follow-up scans for the computation process. Two methods using the deformation maps were developed to differentiate regional lung collapse from fibrosis: vector field and Jacobian methods. A total of 40 planning and follow-ups CT scans were analyzed for 20 lung SBRT patients. Results: Regional lung collapse was detected in 15 patients (75%) using the vector field method, in ten patients (50%) using the Jacobian method, and in 12 patients (60%) by radiologists. In terms of sensitivity and specificity the Jacobian method performed better. Only weak correlations were observed between the dose to the proximal airways and the occurrence of regional lung collapse. Conclusions: The authors presented and evaluated two novel methods using anatomical lung deformations to investigate lung collapse and fibrosis caused by SBRT treatment. Differentiation of these distinct physiological mechanisms beyond what is usually labeled “fibrosis” is necessary for accurate modeling of lung SBRT-induced injuries. With the help of better models, it becomes possible to expand the therapeutic benefits of SBRT to a larger population of lung patients with large or centrally located tumors that were previously considered ineligible.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-G-JeP3-01: A Method to Quantify Lung SBRT Target Localization Accuracy Based On Digitally Reconstructed Fluoroscopy

Purpose: To develop a methodology based on digitally-reconstructed-fluoroscopy (DRF) to quantitatively assess target localization accuracy of lung SBRT, and to evaluate using both a dynamic digital phantom and a patient dataset. Methods: For each treatment field, a 10-phase DRF is generated based on the planning 4DCT. Each frame is pre-processed with a morphological top-hat filter, and corresponding beam apertures are projected to each detector plane. A template-matching algorithm based on cross-correlation is used to detect the tumor location in each frame. Tumor motion relative beam aperture is extracted in the superior-inferior direction based on each frame’s impulse response to the template, and the mean tumor position (MTP) is calculated as the average tumor displacement. The DRF template coordinates are then transferred to the corresponding MV-cine dataset, which is retrospectively filtered as above. The treatment MTP is calculated within each field’s projection space, relative to the DRF-defined template. The field’s localization error is defined as the difference between the DRF-derived-MTP (planning) and the MV-cine-derived-MTP (delivery). A dynamic digital phantom was used to assess the algorithm’s ability to detect intra-fractional changes in patient alignment, by simulating different spatial variations in the MV-cine and calculating the corresponding change in MTP. Inter-and-intra-fractional variation, IGRT accuracy, and filtering effects were investigated on a patient dataset. Results: Phantom results demonstrated a high accuracy in detecting both translational and rotational variation. The lowest localization error of the patient dataset was achieved at each fraction’s first field (mean=0.38mm), with Fx3 demonstrating a particularly strong correlation between intra-fractional motion-caused localization error and treatment progress. Filtering significantly improved tracking visibility in both the DRF and MV-cine images. Conclusion: We have developed and evaluated a methodology to quantify lung SBRT target localization accuracy based on digitally-reconstructed-fluoroscopy. Our approach may be useful in potentially reducing treatment margins to optimize lung SBRT outcomes. R01-184173.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Spatiotemporal Automatic Calibration of Infrastructure Lidar, Radar, and Camera with a Global Navigation Satellite System

Robust and accurate perception is important for modern intelligent transportation systems (ITS), which use sensors of various modalities for data fusion to create a digital twin of an intersection. Sensor calibration is an important process that creates a unified coordinate frame for the sensor output data so that it can be used for data fusion. Classical approaches for sensor calibration are time-consuming, require an overlapping field of view for feature matching, and are not feasible for ITS application as they cause disruptions in the flow of traffic. In this paper, we present a spatiotemporal automatic calibration approach to calibrate multiple infrastructure lidar, radar, and cameras installed at a traffic intersection. The approach uses global navigation satellite system (GNSS) positioning information shared by connected vehicles, and when the vehicle is detected by the sensor, we match the sensor detections with the GNSS coordinates. The proposed algorithm is evaluated with a real-world dataset utilizing detections from two radars, cameras, and lidars with a test vehicle instrumented with a post-processing kinematic (PPK)-corrected GNSS driving past the sensors installed at a four-way traffic intersection. The experimental results show that the proposed automatic calibration approach can achieve the transformation with a root mean squared error of less than 0.5 for radar and lidar and less than 2 for camera detections. The ability to rapidly calibrate sensors not only benefits initial installations, but can also be used for system health monitoring, while utilizing available connected vehicle data to test the real-time sensor fidelity and operational status.

ADVANCED PROPULSION SYSTEMS,ENERGY CONSERVATION, C↗
DOE OSTI2024

Spatiotemporal Automatic Calibration of Infrastructure Lidar, Radar, and Camera with a Global Navigation Satellite System: Preprint

Robust and accurate perception is important for modern intelligent transportation systems (ITS), which use sensors of various modalities for data fusion to create a digital twin of an intersection. Sensor calibration is an important process that creates a unified coordinate frame for the sensor output data so that it can be used for data fusion. Classical approaches for sensor calibration are time-consuming, require an overlapping field of view for feature matching, and are not feasible for ITS application as they cause disruptions in the flow of traffic. In this paper, we present a spatiotemporal automatic calibration approach to calibrate multiple infrastructure lidar, radar, and cameras installed at a traffic intersection. The approach uses global navigation satellite system (GNSS) positioning information shared by connected vehicles, and when the vehicle is detected by the sensor, we match the sensor detections with the GNSS coordinates. The proposed algorithm is evaluated with a real-world dataset utilizing detections from two radars, cameras, and lidars with a test vehicle instrumented with a post-processing kinematic (PPK)-corrected GNSS driving past the sensors installed at a four-way traffic intersection. The experimental results show that the proposed automatic calibration approach can achieve the transformation with a root mean squared error of less than 0.5 for radar and lidar and less than 2 for camera detections. The ability to rapidly calibrate sensors not only benefits initial installations, but can also be used for system health monitoring, while utilizing available connected vehicle data to test the real-time sensor fidelity and operational status.

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2016

Design and fabrication of a 30 T superconducting solenoid using overpressure processed Bi2212 round wire

High field superconducting magnets are used in particle colliders, fusion energy devices, and spectrometers for medical imaging and advanced materials research. Magnets capable of generating fields of 20-30 T are needed by future accelerator facilities. A 20-30 T magnet will require the use of high-temperature superconductors (HTS) and therefore the challenges of high field HTS magnet development need to be addressed. Superconducting Bi 2 Sr 2 CaCu 2 O x (Bi2212) conductors fabricated by the oxide-powder-in-tube (OPIT) technique have demonstrated the capability to carry large critical current density of 10 5 A/cm 2 at 4.2 K and in magnetic fields up to 45 T. Available in round wire multi-filamentary form, Bi2212 may allow fabrication of 20-50 T superconducting magnets. Until recently the performance of Bi2212 has been limited by challenges in realizing high current densities (J c ) in long lengths. This problem now is solved by the National High Magnetic Field Lab using an overpressure (OP) processing technique, which uses external pressure to process the conductor. OP processing also helps remove the ceramic leakage that results when Bi-2212 liquid leaks out from the sheath material and reacts with insulation, coil forms, and flanges. Significant advances have also been achieved in developing novel insulation materials (TiO 2 coating) and Ag-Al sheath materials that have higher mechanical strengths than Ag-0.2wt.% Mg, developing heat treatment approaches to broadening the maximum process temperature window, and developing high-strength, mechanical reinforced Bi-2212 cables. In the Phase I work, we leveraged these new opportunities to prototype overpressure processed solenoids and test them in background fields of up to 14 T. Additionally a design of a fully superconducting 30 T solenoid was produced. This work in conjunction with the future path outlined in the Phase II proposal would provide a major step toward qualifying Bi2212 technology for use in high-field accelerator magnets. Additionally, the performance parameters match key requirements of a final muon beam cooling solenoid. This technology will also be of interest to high-field NMR manufacturers.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Verifying MCNP Models of the TEX High 240 Plutonium Benchmark

Computational modeling programs are invaluable tools that allow us to understand systems, safely develop new processes, and make reliable predictions about future designs. However, the effectiveness of these codes is limited by the degree to which their parameters match the real world. In the field of nuclear engineering, cross section data is one of these vital parameters. Accurate cross section data on important fissile and fissionable isotopes promotes the design of safer and more efficient fabrication, transportation, storage, and stockpiling of nuclear fuel. Unfortunately, there are knowledge gaps in data on key isotopes. In 2011, a multinational meeting hosted by the US Department of Energy Nuclear Criticality Safety Program ranked the priority of certain cross section data needs. In response, Lawrence Livermore National Lab (LLNL) designed the Thermal and Epithermal eXperiment (TEX) series of benchmark experiments. Benchmark experiments are used to validate current cross section data. They validate data by comparing the results of an actual experiment to the predicted results from a computational model. The data a benchmark applies to depends on the isotope and energy range the experiment’s neutron multiplication factor ( k eff ) is most sensitive to. The development and testing of the TEX High 240 Plutonium Benchmark will help validate 240 Pu cross section data. The configuration and materials of this benchmark are designed to be most sensitive to 240 Pu's intermediate energy range (from 0.625 ev to 100 keV ). MCNP® models of the assembly have been developed by LLNL and the results have been written in the final design report. In order for the discrepancies between benchmark models and experiments to be attributed to cross section inaccuracies, the accuracy of the models needs to be verified. The goal of this project is to verify of the results of LLNL's modeling by creating a new set of MCNP models and comparing the results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Effective field theory for radiative corrections to charged-current processes. II. Axial-vector coupling

Here we discuss the hadronic structure-dependent radiative corrections to the axial-vector coupling that controls single-nucleon weak charged-current processes—commonly denoted by 𝑔 𝐴 . We match the Standard Model at the GeV scale onto chiral perturbation theory at next-to-leading order in the one-nucleon sector, in the presence of electromagnetic and weak interactions. As a result, we provide a representation for the corrections to 𝑔 𝐴 in terms of infrared finite convolutions of simple kernels with the single-nucleon matrix elements of time-ordered products of two and three quark bilinears (vector, axial-vector, and pseudoscalar). We discuss strategies to determine the required nonperturbative input from data, lattice-QCD (+QED), and possibly hadronic models. This work paves the way for a precise comparison of the values of the ratio 𝑔 𝐴 ⁡/𝑔 𝑉 extracted from experiment and from lattice QCD, which constrain physics beyond the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Magnetized laser–plasma interactions in high-energy-density systems: Parallel propagation

In this study, we investigate parametric processes in magnetized plasmas, driven by a large-amplitude pump light wave. Our focus is on laser–plasma interactions relevant to high-energy-density (HED) systems, such as the National Ignition Facility and the Sandia MagLIF concept. We present a self-contained derivation of a “parametric” dispersion relation for magnetized three-wave interactions, meaning the pump wave is included in the equilibrium, similar to the unmagnetized work of Drake et al., Phys. Fluids 17, 778 (1974). For this, we use a multi-species plasma fluid model and Maxwell's equations. The application of an external B field causes right- and left-polarized light waves to propagate with differing phase velocities. This leads to Faraday rotation of the polarization, which can be significant in HED conditions. Phase-matching and linear wave dispersion relations show that Raman and Brillouin scattering have modified spectra due to the background B field, though this effect is usually small in systems of current practical interest. We study a scattering process we call stimulated whistler scattering, where a light wave decays to an electromagnetic whistler wave (ω≲ω ce ) and a Langmuir wave. This only occurs in the presence of an external B field, which is required for the whistler wave to exist.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

In-Situ MVA of CO 2 Sequestration Using Smart Field Technology

Capability of underground carbon dioxide storage to confine and sustain injected CO 2 for a long period of time is the main concern for geologic CO 2 sequestration. If a leakage from a geological CO 2 sequestration site occurs, it is crucial to find the approximate amount and the location of the leak, in a timely manner, in order to implement proper remediation activities. An overwhelming majority of research and development for storage site monitoring has been concentrated on atmospheric, surface or near surface monitoring of the sequestered CO 2 . This study aims to monitor the integrity of CO 2 storage at the reservoir level. This work proposes developing in-situ CO 2 Monitoring and Verification technology based on the implementation of Permanent Down-hole Gauges (PDG) or “Smart Wells” along with Artificial Intelligence and Data Mining (AI&DM). The technology attempts to identify the characteristics of the CO 2 leakage by de-convolving the pressure signals collected from Permanent Down-hole Gauges (PDG). Citronelle field, a saline aquifer reservoir, located in the U.S. was considered as the basis for this study. A reservoir simulation model for CO 2 sequestration in the Citronelle field was developed and history matched. PDGs were installed, and therefore were considered in the numerical model, at the injection well and an observation well. Upon completion of the history matching process, high frequency pressure data from PDGs were generated using the history matched numerical model using different CO 2 leakage scenarios. Since pressure signal behaviors were too complicated to de-convolute using any existing mathematical formulations, a Machine Learning-based technology was introduced for this purpose. An Intelligent Leakage Detection System (ILDS) was developed as the result of this effort using the machine learning and pattern recognition technologies. The ILDS is able to detect leakage characteristics in a short period of time (less than a day from its occurrence) demonstrating the capability of the system in quantifying leakage characteristics subject to complex rate behaviors. The performance of ILDS is examined under different conditions such as multiple well leakages, cap rock leakage, availability of an additional monitoring well, presence of pressure drift and noise in the pressure sensor and uncertainty in the reservoir model.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Sensor and numerical simulator evaluation for porous medium desiccation and rewetting at the intermediate laboratory scale

Soil desiccation, in conjunction with surface infiltration control, is considered at the Hanford Site as a potential technology to limit the flux of technetium and other contaminants in the vadose zone to the groundwater. An intermediate-scale experiment was conducted to test the response of a series of instruments to desiccation and subsequent rewetting of porous media. The instruments include thermistors, thermocouple psychrometers, dual-probe heat pulse sensors, heat dissipation units, and humidity probes. The experiment was simulated with the multifluid flow simulator STOMP, using independently obtained hydraulic and thermal porous medium properties. All instrument types used for this experiment were able to indicate when the desiccation front passed a certain location. In most cases the changes were sharp, indicating rapid changes in moisture content, water potential, or humidity. However, a response to the changing conditions was recorded only when the drying front was very close to a sensor. Of the tested instruments, only the heat dissipation unit and humidity probes were able to detect rewetting. The numerical simulation results reasonably match the experimental data, indicating that the simulator captures the pertinent gas flow and transport processes related to desiccation and rewetting and may be useful in the design and analysis of field tests.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2012

Rapid microwave synthesis of the iron arsenides NdFeAsO and NdFe{sub 0.9}Co{sub 0.1}AsO

Graphical abstract: For the first time, a rapid method for synthesizing NdFeAsO and NdFe{sub 0.9}Co{sub 0.1}AsO is reported. This method uses 2.45 GHz microwave radiation and an additional microwave susceptor to drive the reaction. The superconducting properties NdFe{sub 0.9}Co{sub 0.1}AsO of microwave synthesized materials match well with those reported previously. Highlights: Black-Right-Pointing-Pointer Microwave assisted solid state synthesis of NdFeAsO and NdFe{sub 0.9}Co{sub 0.1}AsO is reported. Black-Right-Pointing-Pointer Synthesis of high quality samples is achieved after 50 min microwave exposure. Black-Right-Pointing-Pointer Physical properties of microwave samples match those prepared conventionally. -- Abstract: The future of iron pnictide superconductors in technology is still undecided. While these materials are now known to possess relatively high critical temperatures and critical magnetic fields, processing methods for these superconductors are still in the development stage. Recently we have been investigating possible ways to speed up the synthetic process for obtaining polycrystalline iron arsenide superconductors and other transition metal pnictides. Here we report the synthesis of NdFeAsO and NdFe{sub 0.9}Co{sub 0.1}AsO in less than 1 h total exposure to microwave radiation using an additional microwave susceptor to surround the reaction ampoule. Structure and property measurements reveal the samples to be of high quality and superconducting when Co doped.

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

Subtask 1.5 – CO2 Injection Monitoring with an Optimized Scalable, Automated, Semipermanent Seismic Array

The scalable, automated, semipermanent seismic array (SASSA) method is a flexible and relatively cost-effective surface geophysical method for regular time-lapse monitoring of the movement of injected carbon dioxide (CO2) in a reservoir for CO2 enhanced oil recovery (EOR) or geologic CO2 storage operations. It has the advantages of a low-environmental-footprint while monitoring regions of a reservoir from the surface without the need for a regular grid distribution of receivers. Automated data collection is possible. As only time-lapse amplitude changes at the reservoir level due to CO2 movement within the reservoir are monitored, the turnaround time to deliver results from the SASSA method can be short, without the need for long, time-consuming data-processing workflows. As data is collected and processed, incremental information can be provided to the field operator. The Energy & Environmental Research Center (EERC) conducted a SASSA field test from September 2018 to November 2020 in a portion of the Bell Creek Field in Montana, which implemented new CO2 EOR field activities during the study period. Lessons learned from a proof-of-concept study were incorporated to improve the data quality of the SASSA method and demonstrate the viability of the technology. The EERC implemented several enhancements to improve data quality, including 1) an iterative survey design, which allowed placing the receivers in strategic locations where the movement of the CO2 in the reservoir could be tracked with minimum interference by the cultural noise in the study area; 2) the use of powerful seismic sources in the form of surface orbital vibrators, and 3) data acquisition during optimal periods. History-matched reservoir simulation was performed to predict gas saturation and pressure response induced by CO2 injection in the study area. The results were compared with the SASSA-measured responses to CO2 injection as a partial validation technique. A match between the two methods was observed for most of the SASSA points predicted to have intersected a CO2 saturation change. The validated results provide confidence that the SASSA method can be used independently as a CO2 saturation monitoring technique. As data are collected and processed, incremental information can be provided to the field operator. The critical components of the SASSA workflow for a successful application of the method are the following: Iterative survey design with information about CO2 injection activities from the oilfield operator. A detailed CO2 injection plan is the key driver to select the strategic monitoring location of the SASSA sensors. After this information is incorporated in the initial distribution of sources and receivers in the study area, high-resolution satellite images are used to identify ground locations not affected by cultural noise sources, such as power lines, pipelines/flow lines, or roadways. In the next iteration of the survey design, a scouting trip to the study area is needed to understand more details of the noise sources identified in the previous step and the intensity of the field activities that can also generate noise during the monitoring. Integrating the information from the scouting trip into the survey design to select the optimum source and receiver locations is the final step. Noise attenuation. The variety of noise types during seismic monitoring of an oil field is enormous. Tailored noise characterization and processing at a node-by-node level can enhance the performance and sensitivity of the SASSA technique. Future advancements that could improve the efficiency and application of the SASSA technology include: Gaining a better understanding of the noise field produced by the seismic source to aid the choice of receiver location. Surface noise from the source can overwhelm the small signal changes due to CO2 that the SASSA method measures. Improved data-processing workflow to automatically analyze and adapt to dynamic noise conditions associated with industrial settings. This subtask was funded through the EERC–DOE Joint Program on Research and Development for Fossil Energy-Related Resources Cooperative Agreement No. DE- FE0024233.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Utilizing Temperature and Brine Inflow Measurements to Constrain Reservoir Parameters During a Salt Heater Test

Brine availability in salt has multiple implications for the safety and design of a nuclear waste storage facility. Brine availability includes both the distribution and transport of brine through a damaged zone around boreholes or drifts excavated into the salt. Coupled thermal, hydrological, mechanical, and chemical processes taking place within heated bedded salt are complex; as part of DECOVALEX 2023 Task E this study takes a parsimonious modeling approach utilizing analytical and numerical one-dimensional simulations to match field measurements of temperature and brine inflow around a heater. The one-dimensional modeling results presented arrive at best-fit thermal conductivity of intact salt, and the permeability and porosity of damaged salt of 5.74 W/m∙K, 10 –17 m 2 , and ≈ 0.02, respectively.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Development of reactive force fields using ab initio molecular dynamics simulation minimally biased to experimental data

Incorporation of quantum mechanical electronic structure data is necessary to properly capture the physics of many chemical processes. Proton hopping in water, which involves rearrangement of chemical and hydrogen bonds, is one such example of an inherently quantum mechanical process. Standard ab initio molecular dynamics (AIMD) methods, however, do not yet accurately predict the structure of water and are therefore less than optimal for developing force fields. We have instead utilized here a recently developed method which minimally biases AIMD simulations to match limited experimental data to develop novel multiscale reactive molecular dynamics (MS-RMD) force fields by using relative entropy minimization. In this paper, we present two new MS-RMD models using such a parameterization: one which employs water with harmonic internal vibrations and another which uses anharmonic water. We show that the newly developed MS-RMD models very closely reproduce the solvation structure of the hydrated excess proton in the target AIMD data. We also find that the use of anharmonic water increases proton hopping, thereby increasing the proton diffusion constant.

74 ATOMIC AND MOLECULAR PHYSICS↗