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Summary Statistics for TA_MC03_130806: Micro-CT Data Acquired at LLNL, Specimen 3 of 3

Using x-ray micro computed tomography (MicroCT), we have characterized the linear attenuation coefficients (LAC), μ, of a sample of a dry powder material, tartaric acid (TA). The specimen was prepared at Lawrence Livermore National Laboratory (LLNL), loaded into a 60mL low density polyethylene (LDPE) bottle. After completed packing, the specimen was scanned following the protocol for MicroCT measurements under Test Plan 79. This particular specimen, TA_MC03_130806, recorded the bulk packing density (mass of sample divided by volume of sample) shown above. Two additional preparations were made and analyzed. We used the computer program IMGREC to reconstruct the CT images. The values of the key parameters used in the x-ray data capture and image reconstruction are given in this report. Additional experimental details may be found in the SOP and a separate document. To characterize the statistical distribution of LAC values in each CT image, we first isolated an ~80% region or segment of volume elements (“voxels”) lying completely within the sample, away from the walls of the container. We then calculated the mean value, standard deviation and entropy for (a) the high and low energy image segments and for (b) their digital gradient images. The statistics of the initial image of LAC values are called “first order statistics;” those of the gradient image, “second order statistics.” See Seetho for details of the analysis used to obtain the numbers reported in this document.

42 ENGINEERING↗

Summary Statistics for TA_MC02_130701: Micro-CT Data Acquired at LLNL, Specimen 2 of 3

Using x-ray micro computed tomography (MicroCT), we have characterized the linear attenuation coefficients (LAC), μ, of a sample of a dry powder material, tartaric acid (TA). The specimen was prepared at Lawrence Livermore National Laboratory (LLNL), loaded into a 60mL low density polyethylene (LDPE) bottle. After completed packing, the specimen was scanned following the protocol for MicroCT measurements under Test Plan 79. This particular specimen, TA_MC02_130701, recorded the bulk packing density (mass of sample divided by volume of sample) shown above. Two additional preparations were made and analyzed. We used the computer program IMGREC to reconstruct the CT images. The values of the key parameters used in the x-ray data capture and image reconstruction are given in this report. Additional experimental details may be found in the SOP and a separate document. To characterize the statistical distribution of LAC values in each CT image, we first isolated an ~80% region or segment of volume elements (“voxels”) lying completely within the sample, away from the walls of the container. We then calculated the mean value, standard deviation and entropy for (a) the high and low energy image segments and for (b) their digital gradient images. The statistics of the initial image of LAC values are called “first order statistics;” those of the gradient image, “second order statistics.” See Seetho for details of the analysis used to obtain the numbers reported in this document.

42 ENGINEERING↗

Summary Statistics for TA_ST01_130731: Micro-CT Data Acquired at LLNL, Specimen 1 of 3

Using x-ray micro computed tomography (MicroCT), we have characterized the linear attenuation coefficients (LAC), μ, of a sample of a dry powder material, tartaric acid (TA). The specimen was prepared at Lawrence Livermore National Laboratory (LLNL), loaded into a 60mL low density polyethylene (LDPE) bottle. After completed packing, the specimen was scanned following the protocol for MicroCT measurements under Test Plan 79. This particular specimen, TA_ST01_130731, recorded the bulk packing density (mass of sample divided by volume of sample) shown above. Two additional preparations were made and analyzed. We used the computer program IMGREC to reconstruct the CT images. The values of the key parameters used in the x-ray data capture and image reconstruction are given in this report. Additional experimental details may be found in the SOP and a separate document. To characterize the statistical distribution of LAC values in each CT image, we first isolated an ~80% region or segment of volume elements (“voxels”) lying completely within the sample, away from the walls of the container. We then calculated the mean value, standard deviation and entropy for (a) the high and low energy image segments and for (b) their digital gradient images. The statistics of the initial image of LAC values are called “first order statistics;” those of the gradient image, “second order statistics.” See Seetho for details of the analysis used to obtain the numbers reported in this document.

42 ENGINEERING↗

Summary Statistics for TA_SH02_130820: Micro-CT Data Acquired at LLNL, Specimen 2 of 3

Using x-ray micro computed tomography (MicroCT), we have characterized the linear attenuation coefficients (LAC), μ, of a sample of a dry powder material, tartaric acid (TA). The specimen was prepared at Lawrence Livermore National Laboratory (LLNL), loaded into a 60mL low density polyethylene (LDPE) bottle. After completed packing, the specimen was scanned following the protocol for MicroCT measurements under Test Plan 79. This particular specimen, TA_SH02_130820, recorded the bulk packing density (mass of sample divided by volume of sample) shown above. Two additional preparations were made and analyzed. We used the computer program IMGREC to reconstruct the CT images. The values of the key parameters used in the x-ray data capture and image reconstruction are given in this report. Additional experimental details may be found in the SOP and a separate document. To characterize the statistical distribution of LAC values in each CT image, we first isolated an ~80% region or segment of volume elements (“voxels”) lying completely within the sample, away from the walls of the container. We then calculated the mean value, standard deviation and entropy for (a) the high and low energy image segments and for (b) their digital gradient images. The statistics of the initial image of LAC values are called “first order statistics;” those of the gradient image, “second order statistics.” See Seetho for details of the analysis used to obtain the numbers reported in this document.

42 ENGINEERING↗

Summary Statistics for TA_MT03_130730: Micro-CT Data Acquired at LLNL, Specimen 3 of 3

Using x-ray micro computed tomography (MicroCT), we have characterized the linear attenuation coefficients (LAC), μ, of a sample of a dry powder material, tartaric acid (TA). The specimen was prepared at Lawrence Livermore National Laboratory (LLNL), loaded into a 60mL low density polyethylene (LDPE) bottle. After completed packing, the specimen was scanned following the protocol for MicroCT measurements under Test Plan 79. This particular specimen, TA_MT03_130730, recorded the bulk packing density (mass of sample divided by volume of sample) shown above. Two additional preparations were made and analyzed. We used the computer program IMGREC to reconstruct the CT images. The values of the key parameters used in the x-ray data capture and image reconstruction are given in this report. Additional experimental details may be found in the SOP and a separate document. To characterize the statistical distribution of LAC values in each CT image, we first isolated an ~80% region or segment of volume elements (“voxels”) lying completely within the sample, away from the walls of the container. We then calculated the mean value, standard deviation and entropy for (a) the high and low energy image segments and for (b) their digital gradient images. The statistics of the initial image of LAC values are called “first order statistics;” those of the gradient image, “second order statistics.” See Seetho for details of the analysis used to obtain the numbers reported in this document.

42 ENGINEERING↗

Summary Statistics for TA_SH01_130819: Micro-CT Data Acquired at LLNL, Specimen 1 of 3

Using x-ray micro computed tomography (MicroCT), we have characterized the linear attenuation coefficients (LAC), μ, of a sample of a dry powder material, tartaric acid (TA). The specimen was prepared at Lawrence Livermore National Laboratory (LLNL), loaded into a 60mL low density polyethylene (LDPE) bottle. After completed packing, the specimen was scanned following the protocol for MicroCT measurements under Test Plan 79. This particular specimen, TA_SH01_130819, recorded the bulk packing density (mass of sample divided by volume of sample) shown above. Two additional preparations were made and analyzed. We used the computer program IMGREC to reconstruct the CT images. The values of the key parameters used in the x-ray data capture and image reconstruction are given in this report. Additional experimental details may be found in the SOP and a separate document. To characterize the statistical distribution of LAC values in each CT image, we first isolated an ~80% region or segment of volume elements (“voxels”) lying completely within the sample, away from the walls of the container. We then calculated the mean value, standard deviation and entropy for (a) the high and low energy image segments and for (b) their digital gradient images. The statistics of the initial image of LAC values are called “first order statistics;” those of the gradient image, “second order statistics.” See Seetho for details of the analysis used to obtain the numbers reported in this document.

42 ENGINEERING↗

Summary Statistics for TA_MT01_130725: Micro-CT Data Acquired at LLNL, Specimen 1 of 3

Using x-ray micro computed tomography (MicroCT), we have characterized the linear attenuation coefficients (LAC), μ, of a sample of a dry powder material, tartaric acid (TA). The specimen was prepared at Lawrence Livermore National Laboratory (LLNL), loaded into a 60mL low density polyethylene (LDPE) bottle. After completed packing, the specimen was scanned following the protocol for MicroCT measurements under Test Plan 79. This particular specimen, TA_MT01_130725, recorded the bulk packing density (mass of sample divided by volume of sample) shown above. Two additional preparations were made and analyzed. We used the computer program IMGREC to reconstruct the CT images. The values of the key parameters used in the x-ray data capture and image reconstruction are given in this report. Additional experimental details may be found in the SOP and a separate document. To characterize the statistical distribution of LAC values in each CT image, we first isolated an ~80% region or segment of volume elements (“voxels”) lying completely within the sample, away from the walls of the container. We then calculated the mean value, standard deviation and entropy for (a) the high and low energy image segments and for (b) their digital gradient images. The statistics of the initial image of LAC values are called “first order statistics;” those of the gradient image, “second order statistics.” See Seetho for details of the analysis used to obtain the numbers reported in this document.

42 ENGINEERING↗

Summary Statistics for TA_MT02_130729: Micro-CT Data Acquired at LLNL, Specimen 2 of 3

Using x-ray micro computed tomography (MicroCT), we have characterized the linear attenuation coefficients (LAC), μ, of a sample of a dry powder material, tartaric acid (TA). The specimen was prepared at Lawrence Livermore National Laboratory (LLNL), loaded into a 60mL low density polyethylene (LDPE) bottle. After completed packing, the specimen was scanned following the protocol for MicroCT measurements under Test Plan 79. This particular specimen, TA_MT02_130729, recorded the bulk packing density (mass of sample divided by volume of sample) shown above. Two additional preparations were made and analyzed. We used the computer program IMGREC to reconstruct the CT images. The values of the key parameters used in the x-ray data capture and image reconstruction are given in this report. Additional experimental details may be found in the SOP and a separate document. To characterize the statistical distribution of LAC values in each CT image, we first isolated an ~80% region or segment of volume elements (“voxels”) lying completely within the sample, away from the walls of the container. We then calculated the mean value, standard deviation and entropy for (a) the high and low energy image segments and for (b) their digital gradient images. The statistics of the initial image of LAC values are called “first order statistics;” those of the gradient image, “second order statistics.” See Seetho for details of the analysis used to obtain the numbers reported in this document.

42 ENGINEERING↗

Summary Statistics for LC_HT02_130812: Micro-CT Data Acquired at LLNL, Specimen 2 of 3

Using x-ray micro computed tomography (MicroCT), we have characterized the linear attenuation coefficients (LAC), μ, of a sample of a dry powder material, lithium carbonate (LC). The specimen was prepared at Lawrence Livermore National Laboratory (LLNL), loaded into a 60mL low density polyethylene (LDPE) bottle. After completed packing, the specimen was scanned following the protocol for MicroCT measurements under Test Plan 79. This particular specimen, LC_HT02_130812, recorded the bulk packing density (mass of sample divided by volume of sample) shown above. Two additional preparations were made and analyzed. We used the computer program IMGREC to reconstruct the CT images. The values of the key parameters used in the x-ray data capture and image reconstruction are given in this report. Additional experimental details may be found in the SOP and a separate document. To characterize the statistical distribution of LAC values in each CT image, we first isolated an ~80% region or segment of volume elements (“voxels”) lying completely within the sample, away from the walls of the container. We then calculated the mean value, standard deviation and entropy for (a) the high and low energy image segments and for (b) their digital gradient images. The statistics of the initial image of LAC values are called “first order statistics;” those of the gradient image, “second order statistics.” See Seetho for details of the analysis used to obtain the numbers reported in this document.

42 ENGINEERING↗

Summary Statistics for LC_HT01_130808: Micro-CT Data Acquired at LLNL, Specimen 1 of 3

Using x-ray micro computed tomography (MicroCT), we have characterized the linear attenuation coefficients (LAC), μ, of a sample of a dry powder material, lithium carbonate (LC). The specimen was prepared at Lawrence Livermore National Laboratory (LLNL), loaded into a 60mL low density polyethylene (LDPE) bottle. After completed packing, the specimen was scanned following the protocol for MicroCT measurements under Test Plan 79. This particular specimen, LC_HT01_130808, recorded the bulk packing density (mass of sample divided by volume of sample) shown above. Two additional preparations were made and analyzed. We used the computer program IMGREC to reconstruct the CT images. The values of the key parameters used in the x-ray data capture and image reconstruction are given in this report. Additional experimental details may be found in the SOP and a separate document. To characterize the statistical distribution of LAC values in each CT image, we first isolated an ~80% region or segment of volume elements (“voxels”) lying completely within the sample, away from the walls of the container. We then calculated the mean value, standard deviation and entropy for (a) the high and low energy image segments and for (b) their digital gradient images. The statistics of the initial image of LAC values are called “first order statistics;” those of the gradient image, “second order statistics.” See Seetho for details of the analysis used to obtain the numbers reported in this document.

42 ENGINEERING↗

Cost Recovery for Standby and Ancillary Services for Distributed Generation: Considerations for New Mexico

A New Mexico statute allows investor-owned utilities to recover costs of “standby and ancillary services” resulting from distributed generation (DG). In attempting to do so, it is important to recognize both the physical and economic impacts, positive and negative, that distributed generation creates. Distributed generation has different impacts on ancillary and standby services depending on the location, capacity, and production patterns of the systems. Low penetrations of small distributed generation systems will not create significant contingencies for utilities. System impact of fluctuations in DG production may be no larger than normal fluctuations caused by customer demand, such as an air conditioner cycling. Higher penetrations and large DG system may produce noticeable impacts; so magnitude is critical when determining potential additional recoverable utility costs. Understanding DG impact on ancillary services is a relatively new and emerging area of study and as such there are not well-established formulas or protocols. Discretion is required. A hosting capacity analysis can help determine how much DG can be implemented before the impacts become substantive. Standby rates are traditionally used for large industrial generators or combined heat and power systems and threshold system size levels are often used in determining applicability of standby rates. System size thresholds may also be appropriate for standby rates and DG. Relatively small, geographically diverse DG systems are unlikely to create a noticeable coincident outage, so developing a standby charge based on assumed coincidence may not be appropriate. Individual lines and feeders may have considerable excess capacity during coincident outages, or they may be fully utilized and facing upgrades in the near future, which could vary over time. Understanding specific events that create concern for utilities is critical to developing an appropriate rate mechanism (e.g., single residential or community system outage, cascading event, clouds, eclipse). Any modeling or studies of the grid should also recognize the unique situation created when DG is coupled with a smart inverter or storage. These devices change the value proposition and can help mitigate some of the voltage and ramping issues DG can pose for a utility. Utilities can recover their fixed costs in a variety of ways, and some are better suited for DG than others. Beyond charging for standby and ancillary services, other options include fixed customer charges, demand charges, minimum bills, time-of-use rates and updated net energy-metering policies. Studies and analyses of the specific impacts that DG has on the grid should inform utilities’ decision-making process because distributed generation creates both costs and benefits for the grid. Any charge specific to DG customers should be backed up with analysis. At the heart of this conversation is utilities attempting to recover fixed costs. Allowing utilities to indiscriminately recover all stranded fixed costs can negatively affect long-term market efficiency by blunting utility incentives to lower costs and acting as a barrier to entry and exit. The current status of New Mexico’s grid, impending infrastructure updates, and likely customer adoption patterns for DG (backed up by transparent analysis) should remain at the forefront when considering charges for standby and ancillary services. Recognizing that utility regulation is largely a reactive process, it is recommended that applications for DG related standby or ancillary services cost recovery mechanisms be thoroughly reviewed by an experienced economist. If the commission has no such skill set on staff, one might be hired.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Microscale Thermophoresis (MST) as a Tool to Study Binding Interactions of Oxygen-Sensitive Biohybrids

Microscale thermophoresis (MST) is a technique used to measure the strength of molecular interactions. MST is a thermophoretic-based technique that monitors the change in fluorescence associated with the movement of fluorescent-labeled molecules in response to a temperature gradient triggered by an IR LASER. MST has advantages over other approaches for examining molecular interactions, such as isothermal titration calorimetry, nuclear magnetic resonance, biolayer interferometry, and surface plasmon resonance, requiring a small sample size that does not need to be immobilized and a high-sensitivity fluorescence detection. In addition, since the approach involves the loading of samples into capillaries that can be easily sealed, it can be adapted to analyze oxygen-sensitive samples. In this Bio-protocol, we describe the troubleshooting and optimization we have done to enable the use of MST to examine protein–protein interactions, protein–ligand interactions, and protein–nanocrystal interactions. The salient elements in the developed procedures include 1) loading and sealing capabilities in an anaerobic chamber for analysis using a NanoTemper MST located on the benchtop in air, 2) identification of the optimal reducing agents compatible with data acquisition with effective protection against trace oxygen, and 3) the optimization of data acquisition and analysis procedures. The procedures lay the groundwork to define the determinants of molecular interactions in these technically demanding systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

FLUX SENSOR EVALUATIONS AT THE ATR CRITICAL FACILITY

The Advanced Test Reactor (ATR) and the ATR Critical (ATRC) facilities lack real-time methods for detecting thermal neutron flux and fission reaction rates for irradiation capsules. Direct measurements of the actual power deposited into a test are now possible without resorting to complicated correction factors. In addition, it is possible to directly measure minor actinide fission reaction rates and to provide time-dependent monitoring of the fission reaction rate or fast/thermal flux during transient testing. A joint Idaho State University /Idaho National Laboratory ATR National Scientific User Facility (ATR NSUF) project was recently initiated to evaluate new real-time state-of-the-art in-pile flux detection sensors. Initially, the project is comparing the accuracy, response time, and long duration performance of French Atomic Energy Commission (CEA)-developed miniature fission chambers, specialized self-powered neutron detectors (SPNDs) by the Argentinean National Energy Commission (CNEA), specially developed commercial SPNDs, and back-to-back fission (BTB) chambers developed by Argonne National Laboratory (ANL). As discussed in this paper, specialized fixturing and software was developed by INL to facilitate these joint ISU/INL evaluations. Calculations were performed by ISU to assess the performance of and reduce uncertainties in flux detection sensors and compare data obtained from these sensors with existing integral methods employed at the ATRC. Ultimately, project results will be used to select the detector that can provide the best online regional ATRC power measurement. It is anticipated that project results may offer the potential to increase the ATRC’s current power limit and its ability to perform low-level irradiation experiments. In addition, results from this effort will provide insights about the viability of using these detectors in the ATR. Hence, this effort complements current activities to improve ATR software tools, computational protocols and in-core instrumentation under the ATR Modeling, Simulation and V&V Upgrade initiative, as well as the work to replace nuclear instrumentation under the ATR Life Extension Project (LEP) and provide support to the ATR NSUF.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Report on the FY20 Characterization of Age Hardened Alloy 709 Materials

This report provides the results on microstructural characterization of the first commercial heat of Alloy 709 plate material undergone additional age hardening treatment. In FY19, through thermodynamic-kinetic modeling and microstructural characterization, it is determined that the 775°C/10 h age-hardening treatment can promote desired precipitation on dislocations and has the potential to further improve the mechanical performance of the material. In FY20, the treatment protocol was applied to the ESR-1150°C condition, and the microstructure was then compared with the ESR-1100°C condition. It was found that the 1150°C solution annealing (SA) dramatically reduced the dislocation density compared to the 1100°C SA, resulting a smaller number density of Nb-rich fine precipitates which grow on dislocations during the age hardening treatment. Other features are very similar between the two. The effect of age hardening on creep performance is discussed. In addition, TEM characterization of a creep-ruptured sample (600°C/330 MPa) was performed. Specimens from the grip region and the gauge region was studied. The grip region specimen was effectively aged at 600°C for extended period, while the gauge region specimen was mechanically deformed at 600°C. The microstructures are very different, implying the importance of a dynamical effect on precipitation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Axenisation of oleaginous microalgal cultures via anoxic photosensitisation

Growing interest in sustainable food and biofuel research has necessitated high quality axenic oleaginous microalgal strains. Unfortunately, most strains available in culture banks contain commensal microbes such as bacteria and the default decontamination method involves antibiotic treatment which has begun to exacerbate the emergence of antibiotic resistance. To overcome this problem, anoxic photosensitisation was investigated as an alternate approach. Four oleaginous microalgal species (Tetradesmus obliquus, Desmodesmus armatus, Chlorella vulgaris and Nannochloropsis limnetica) were incubated in varying concentrations of Rose Bengal (0 μM, 1 μM, 3 μM or 9 μM) either in normal (oxic) or anoxic conditions, for 72 h under light (8.85 ± 0.4 W/m 2 ) in a specially designed heterotrophic growth complex (HGC) medium, followed by 72 h in standard Bold's Basal Medium (BBM). Commonly used antibiotics-based protocol was used as the control method. Post treatment, cell numbers and percentage populations were counted with Flow Cytometry, and viability was tested using standard plating methods using BBM and LB. Additionally, the contaminating microbes in the cultures were profiled using 16Ss rRNA sequencing. Anoxic conditions were able to significantly decrease bacterial content, albeit with an equally detrimental effect on the microalgal population. Although the responses differed between the microalgae, anoxic incubation along with Rose Bengal at 3 μM was able to completely decontaminate N. limnetica and C. vulgaris, while D. armatus and T. obliquus could be decontaminated with an additional streak-plating step. None of the cultures could be decontaminated using antibiotics treatment. These results suggest that axenisation of microalgal cultures was largely due to anoxy, that was synergistically enhanced by Rose Bengal at a concentration of ≥3 μM.

59 BASIC BIOLOGICAL SCIENCES↗

Toxicological evaluation of 5-methoxy-2-aminoindane (MEAI): Binge mitigating agent in development

5-Methoxy-2-aminoindane (MEAI) is a psychoactive compound of the aminoindane class, which in recent years has been recreationally used by many people, who reported of a mild euphoric, alcohol-like tipsy experience and reduced desire to consume alcoholic beverages. In the light of these observations it was decided to progress MEAI through a preliminary drug development route and evaluate the acute and subacute toxicity of MEAI administrated orally to Sprague Dawley rats, as well as to determine potential in-vitro cytotoxic and mutagenic effects using state-of-the-art protocols. Furthermore, the interaction of MEAI at the highest non-toxic concentration (100 mg/L) with ethanol at cytotoxic levels of 6% and 7.5% was explored, in order to identify possible additive or synergistic effects. MEAI showed a good safety profile in rats at 10 and 30 mg/kg body weight, corresponding to the human doses of 1.6 mg/kg and 4.8 mg/kg body weight, respectively. Cytotoxic effect was demonstrated using concentrations of 500 and 1000 mg/L with calculated IC{sub 50} value of 368.2 mg/L for rat brain striatum primary neurons and 403.1 mg/L for human primary healthy hepatocytes. The combination of 6% or 7.5% ethanol with 100 mg/L MEAI revealed no statistically significant increase of cytotoxic effect. Further studies, especially long term chronic and addictive behavior studies, are required in-order to assess MEAI safety profile. - Highlights: • Single oral administration of MEAI (10 mg/kg) to rats was well tolerated. • Five-day oral administration of MEAI (30 mg/kg) to rats was well tolerated. • Low cytotoxicity was observed in the in vitro cytotoxicity assays. • Ethanol-MEAI mixtures induced no synergistic/additive neurotoxicity.

60 APPLIED LIFE SCIENCES↗

Measurement of the Static Nonlinear Third-Order Elastic Moduli of Rocks: Problems and Applicability

The third-order elastic (TOE) model has been used to describe the widely observed nonlinear mechanical behaviors of earth materials. In addition to linear elastic constants ( λ , μ ), three nonlinear elastic moduli ( A , B , C ) are required for isotropic rocks. Contrary to previous research on dynamic TOE moduli, this study followed the protocol to measure strain and stress under uniaxial and hydrostatic compressive tests statically, which were later used to invert for the full set of TOE moduli for four standard rock types with differing pore structures of a porous oolitic limestone, quartz-rich sandstones, and a dense crystalline basalt. The applicability of the TOE model to characterize nonlinearity depends on the fulfillment of path-independence and small-strain assumptions. Using the measured static TOE moduli, the finite element model demonstrates that the stress in the vicinity of the wellbore is more amplified than the stress in the linear elastic case, which leads to a wider zone of rock failure around the wellbore. Due to the long-standing discrepancy between static and dynamic moduli, the rarely reported full set of static TOE moduli is necessary and will benefit future research in understanding the effect of rock nonlinearity on geophysical and geomechanical applications, such as long-term safe storage of CO 2 and generating process of geohazards.

58 GEOSCIENCES↗

Improving noisy free-energy measurements by adding more noise

Estimating free-energy differences using nonequilibrium work relations, such as the Jarzynski equality, is hindered by poor convergence when work fluctuations are large. For systems governed by overdamped Langevin dynamics, we propose the counterintuitive approach of adding noise in order to increase the precision of such calculations. Here, by introducing additional stochastic fluctuations to the system and rescaling its potential energy accordingly, we leave the thermodynamics of the system unchanged while increasing its relaxation rate. For a given time-dependent protocol this modification reduces the dissipated reduced work, leading to more accurate free-energy estimates. The method is designed to be used in experiment, and we illustrate its operation using computer simulations applied to two model systems. However, the regime of applicability of this strategy is likely limited, because it requires control of the system's potential energy in a way that is feasible in only a few experimental settings.

Whitelam, Stephen [Lawrence Berkeley National Labo↗