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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

Knowledge Management at the Fast Flux Test Facility

One of the goals of the Department of Energy’s Office of Nuclear Energy, initiated under the Fuel Cycle Research and Development Program (FCRD) and continued under the Advanced Reactor Concepts Program (ARC) is to preserve the knowledge that has been gained in the United States on Liquid Metal Reactors (LMRs) that could support the development of an environmentally and economically sound nuclear fuel cycle. The Fast Flux Test Facility (FFTF) is the most recent LMR to operate in the United States, from 1982 to 1992, and was designed as a fully instrumented test reactor with on-line, real time test control and performance monitoring of components and tests installed in the reactor. The 10 years of operation of the FFTF provided a very useful framework for testing the advances in LMR safety technology based on passive safety features that may be of increased importance to new designs after the events at Fukushima. Knowledge preservation at the FFTF is focused on the areas of design, construction, and startup of the reactor, as well as on preserving information obtained from 10 years of successful operating history and extensive irradiation testing of fuels and materials. In order to ensure protection of information at risk, the program to date has sequestered reports, files, tapes, and drawings to allow for secure retrieval. The FFTF knowledge management program includes a disciplined and orderly approach to respond to client’s requests for documents and data in order to minimize the search effort and ensure that future requests for this information can be readily accommodated.

data preservation↗
DOE OSTI2012

Preserving physics knowledge at the fast flux test facility

One of the goals of the Dept. of Energy's Office of Nuclear Energy, initiated under the Fuel Cycle Research and Development Program (FCRD) and continued under the Advanced Reactor Concepts Program (ARC) is to preserve the knowledge that has been gained in the United States on Liquid Metal Reactors (LMRs) that could support the development of an environmentally and economically sound nuclear fuel cycle. The Fast Flux Test Facility (FFTF) is the most recent LMR to operate in the United States, from 1982 to 1992, and was designed as a fully instrumented test reactor with on-line, real time test control and performance monitoring of components and tests installed in the reactor. The 10 years of operation of the FFTF provided a very useful framework for testing the advances in LMR safety technology based on passive safety features that may be of increased importance to new designs after the events at Fukushima. Knowledge preservation at the FFTF is focused on the areas of design, construction, and startup of the reactor, as well as on preserving information obtained from 10 years of successful operating history and extensive irradiation testing of fuels and materials. In order to ensure protection of information at risk, the program to date has sequestered reports, files, tapes, and drawings to allow for secure retrieval. A disciplined and orderly approach has been developed to respond to client's requests for documents and data in order to minimize the search effort and ensure that future requests for this information can be readily accommodated. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Sensitivity and history match analysis of a carbon dioxide “huff-and-puff” injection test in a horizontal shale gas well in Tennessee

Due to improvements in well development, shale gas production has gained importance recently, especially in the United States. To improve gas production and develop a better understanding of shale reservoirs, researchers are conducting field tests to monitor CO 2 storage and enhanced gas recovery. Reservoir simulations can then utilize these field results for sensitivity studies, uncertainty analysis, history matching, gas production forecasts, and CO 2 storage capacity estimations. One such field test was performed for the Chattanooga Shale formation in Morgan County, Tennessee. Approximately 463 tonnes (510 tons) of CO 2 was successfully injected into a hydraulically fractured horizontal well over a thirteen-day period in March 2014. The injection test was achieved in four steps: pre-injection, injection, soaking, and flowback. In this paper, those steps were modeled with a reservoir simulator to match the historic production and injection rates with gas component compositions and forecast the production for five years. The reservoir fluid was modeled as a multi-component gas, including CH 4 , C 2 H 6 , C 3 H 8 , N 2 , and CO 2 . Langmuir constants, reservoir pressure, and fracture network volume were adjusted to match simulation results with observed production rates and gas composition. Results showed that, under the same reservoir conditions, each gas component behaves differently by way of compositional changes in production. CH4 behaves like N2, while CO 2 behaves like heavier hydrocarbons such as C 2 H 6 and C 3 H 8 . CO 2 plume results showed that, after injection, the produced CO 2 is mostly derived from fractured limestone (i.e., Fort Payne Formation) because the injected CO 2 is not adsorbed in limestone but rather by shale formations.

03 NATURAL GAS↗
DOE OSTI2014

Development of Computational Capabilities to Predict the Corrosion Wastage of Boiler Tubes in Advanced Combustion Systems

A comprehensive corrosion research project consisting of pilot-scale combustion testing and long-term laboratory corrosion study has been successfully performed. A pilot-scale combustion facility available at Brigham Young University was selected and modified to enable burning of pulverized coals under the operating conditions typical for advanced coal-fired utility boilers. Eight United States (U.S.) coals were selected for this investigation, with the test conditions for all coals set to have the same heat input to the combustor. In addition, the air/fuel stoichiometric ratio was controlled so that staged combustion was established, with the stoichiometric ratio maintained at 0.85 in the burner zone and 1.15 in the burnout zone. The burner zone represented the lower furnace of utility boilers, while the burnout zone mimicked the upper furnace areas adjacent to the superheaters and reheaters. From this staged combustion, approximately 3% excess oxygen was attained in the combustion gas at the furnace outlet. During each of the pilot-scale combustion tests, extensive online measurements of the flue gas compositions were performed. In addition, deposit samples were collected at the same location for chemical analyses. Such extensive gas and deposit analyses enabled detailed characterization of the actual combustion environments existing at the lower furnace walls under reducing conditions and those adjacent to the superheaters and reheaters under oxidizing conditions in advanced U.S. coal-fired utility boilers. The gas and deposit compositions were then carefully simulated in a series of 1000-hour laboratory corrosion tests, in which the corrosion performances of different commercial candidate alloys and weld overlays were evaluated at various temperatures for advanced boiler systems. Results of this laboratory study led to significant improvement in understanding of the corrosion mechanisms operating on the furnace walls as well as superheaters and reheaters in coal-fired boilers resulting from the coexistence of sulfur and chlorine in the fuel. A new corrosion mechanism, i.e., “Active Sulfidation Corrosion Mechanism,” has been proposed to account for the accelerated corrosion wastage observed on the furnace walls of utility boilers burning coals containing sulfur and chlorine. In addition, a second corrosion mechanism, i.e., “Active Sulfide-to-Oxide Corrosion Mechanism,” has been identified to account for the rapid corrosion attack on superheaters and reheaters. Both of the newly discovered corrosion mechanisms involve the formation of iron chloride (FeCl2) vapor from iron sulfide (FeS) and HCl, followed by the decomposition of FeCl2 via self-sustaining cycling reactions. For higher alloys containing sufficient chromium, the attack on superheaters and reheaters is dominated by Hot Corrosion in the presence of a fused salt. Furthermore, two stages of the hot corrosion mechanism have been identified and characterized in detail. The initiation of hot corrosion attack induced by molten sulfate leads to Stage 1 “acidic” fluxing and re-precipitation of the protective scale formed initially on the deposit-covered alloy surfaces. Once the protective scale is penetrated, Stage 2 Hot Corrosion is initiated, which is dominated by “basic” fluxing and re-precipitation of the scale in the fused salt. Based on the extensive corrosion information generated from this project, corrosion modeling was performed using non-linear regression analysis. As a result of the modeling efforts, two predictive equations have been formulated, one for furnace walls and the other for superheaters and reheaters. These first-of-the-kind equations can be used to estimate the corrosion rates of boiler tubes based on coal chemistry, alloy compositions, and boiler operating conditions for advanced boiler systems.

Coal-Environmental Processes↗
DOE OSTI2018

Combined Assay Systems for the Characterisation of Historical ILW at of the Dounreay Shaft and Silo-18140

In 1955 the Dounreay nuclear power development establishment was created on the northern coast of Scotland primarily to pursue the UK Government policy of developing Fast Breeder Reactor (FBR) technology. The site operated then by the United Kingdom Atomic Energy Authority (UKAEA) saw the development, test and operation of 3 nuclear reactors, two of them FBRs, alongside fabrication and reprocessing facilities for the FBR fuel elements. From the late 1950's until 1977 Intermediate Level radioactive Waste (ILW) generated on site was disposed of into a 65 m deep, 4.6 m diameter shaft. In January 1977, an explosion thought to be caused by hydrogen generated from sodium and potassium wastes reacting with water occurred in the upper part of the shaft, thus stopping any further waste disposal. A second ILW storage facility, the ILW-Silo, started operation in 1971 to deal with the increasing volume of intermediate level waste generated on site in the mid-1960's and continued receiving waste until 1998. The decommissioning of the Shaft and Silo facilities is a challenging engineering task due to the complexity and potential hazards linked with the retrieval and handling of historical waste. Following recovery it is intended to shred the majority of the waste and load it into 200-l assay drums. Sludges would be separated and solidified within a special annulus drum to make them suitable for assay. To support the decommissioning strategies put forward by Dounreay Site Restoration Limited (DSRL), Mirion Technologies Canberra UK Ltd have designed and completed the manufacture of a pair of combined non-destructive waste assay (NDA) systems. The two identical automated ILW counters are intended to provide a means to characterise the waste materials by performing active and passive neutron measurement as well as segmented high resolution gamma spectrometry (HRGS) of 200-l sacrificial waste drums. The active neutron technique is based on the Differential Die Away (DDA) technique using a pulsed Deuterium-Tritium neutron generator to interrogate fissile material present in the waste. The active neutron measurements support, as well as the passive neutron coincidence measurements, a matrix correction capability by use of an Add-a-Source mechanism. The publication will describe in broad lines the approach proposed by DSRL in the processing of the waste retrieved from both the Shaft and Silo facilities. It will also present a description of the overall design of the NDA counters, illustrating how the measurements to be performed will allow DSRL to safely characterise the retrieved waste materials. (authors)

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

The IEEE Reliability Test System: A Proposed 2019 Update

The evolving nature of electricity production, transmission and consumption necessitates an update to the IEEE's Reliability Test System, which was last modernized in 1996. The update introduced here introduces a generation mix more representative of modern power systems, with the removal of several nuclear and oil generating units and the addition of natural gas, wind, solar photovoltaics, concentrating solar power, and energy storage. The update includes assigning the test system a geographic location in the southwestern United States to enable the integration of spatio-temporally consistent wind, solar, and load data with forecasts. Further updates include common RTS transmission modifications in published literature, definitions for reserve product requirements and market simulation descriptions to enable benchmarking of multi-period power system scheduling problems. The final section reflects example results from a production cost modeling simulation on the updated RTS system data.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Microreactor Agile Nonnuclear Experimental Testbed Test Plan

Microreactors are an attractive technology option for kick-starting nuclear innovation if they can be operated at high temperature, yielding high power conversion thermal efficiencies comparable or better than in commercial light water reactors. Microreactors are currently the smallest variation of Small Modular Reactors (SMRs). SMRs are “newer generation reactors designed to generate electric power up to 300 MWe and whose components and systems can be shop-fabricated and then transported as modules to the sites for installation as demand arises.” (IAEA, 2016). Vendors are developing microreactor designs to provide an affordable, potentially mobile source of electricity - see Fig. 1 for an example of a microreactor on a semi-truck. Various microreactor designs are possible including heat pipe- and gascooled options, which are the focus of the nonnuclear testing described in this document. In heat pipe microreactors, high-temperature heat pipes using liquid sodium or potassium working fluid transport fission heat from the core to a heat removal section which in turn transfers heat to the power conversion system working fluid. In a gas-cooled design, He or other gas will flow through a solid monolith of material and transfer heat as the temperature of the gas increases through a heat exchanger to a power conversion unit. The logistics of all these processes will be examined and tested through a series of articles at the nonnuclear test bed at Idaho National Laboratory (INL), the Microreactor Agile Nonnuclear Experiment Testbed (MAGNET) facility. Microreactors designed to produce power of 0.1-20 MWt offer the potential for more affordable nuclear energy for a range of applications. In a heat pipe microreactor, heat pipes, fuel rods, and/or moderator are intermixed in the reactor core assembly. Heat pipes extend from the core region into the heat removal section where the power conversion unit working fluid flows through holes or channels, transferring heat from the heat pipes to the working fluid. In a gas-cooled microreactor, gas flows through the solid monolith region and up into the heat exchanger region, transferring heat to the working fluid. For initial testing, the heat removal working fluid can be a low pressure gas for testing that addresses thermal stresses. In the final application, heat addition to the power conversion working fluid typically occurs at high pressure, supporting operation of an air-Brayton, supercritical CO 2 (SCO2), or He-recuperated Brayton cycle. Various stages of the steps above will be demonstrated through the tests described in this report.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

Distributive Distillation Enabled by Microchannel Process Technology

The application of microchannel technology for distributive distillation was studied to achieve the Grand Challenge goals of 25% energy savings and 10% return on investment. In Task 1, a detailed study was conducted and two distillation systems were identified that would meet the Grand Challenge goals if the microchannel distillation technology was used. Material and heat balance calculations were performed to develop process flow sheet designs for the two distillation systems in Task 2. The process designs were focused on two methods of integrating the microchannel technology 1) Integrating microchannel distillation to an existing conventional column, 2) Microchannel distillation for new plants. A design concept for a modular microchannel distillation unit was developed in Task 3. In Task 4, Ultrasonic Additive Machining (UAM) was evaluated as a manufacturing method for microchannel distillation units. However, it was found that a significant development work would be required to develop process parameters to use UAM for commercial distillation manufacturing. Two alternate manufacturing methods were explored. Both manufacturing approaches were experimentally tested to confirm their validity. The conceptual design of the microchannel distillation unit (Task 3) was combined with the manufacturing methods developed in Task 4 and flowsheet designs in Task 2 to estimate the cost of the microchannel distillation unit and this was compared to a conventional distillation column. The best results were for a methanol-water separation unit for the use in a biodiesel facility. For this application microchannel distillation was found to be more cost effective than conventional system and capable of meeting the DOE Grand Challenge performance requirements.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2019

Core-to-Specimen Energy Coupling Results of the First Modern Fueled Experiments in TREAT

For this study, a series of experiments was conducted in the Transient Reactor Test (TREAT) Facility following a decades-long operational hiatus. A series of physics tests were then performed emphasizing relevant transients for Light Water Reactor (LWR) fuels research. A series of fueled experiments were then conducted using LWR-type sub-length specimens in inert gas capsules with the primary objective to quantify the ratio of nuclear heat deposited in the core to that deposited in the specimens. This type of data can be difficult to measure but is highly important in the design and interpretation of transient tests. Five fueled capsules were irradiated and energy coupling factors (which express the ratio of nuclear heat deposited per mass in the test specimen to that deposited in the reactor core in units of J/gUO 2 MJ TREAT ) were observed ranging from 2.0 to 2.2 over a wide range of transient energies with good agreement between measurement methods.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Effect of curvature on extensional stiffness matrix of 2-D braided composite tubes

In the micromechanical analysis of braided composite tubes, the effects of curvature are often ignored. This approach is acceptable for thin-walled tubes with a large radius. However, in case of small diameter thick-walled tubes, such an approach may lead to inaccurate results. Therefore, it is of interest to determine when the curvature effects of tubular geometry become important in micromechanics. In this study, the extensional stiffness matrix of 2-D braided composite tubes was calculated using a curved unit-cell. The periodicity was imposed in circumferential and longitudinal directions of the tube. The extensional stiffness coefficients were calculated by simulating an internal pressure test, uniaxial tensile test, and torsion test. The obtained stiffness coefficients were compared to those obtained using a flat unit-cell. The results of curved unit-cell were different from that of flat unit-cell. The differences in stiffness coefficients, calculated using curved and flat unit cells were as high as 13%.

42 ENGINEERING↗
DOE OSTI2015

Handbook: Collecting Groundwater Samples from Monitoring Wells in Frenchman Flat, CAU 98

Frenchman Flat basin on the Nevada National Security Site (NNSS) contains Corrective Action Unit (CAU) 98, which is comprised of ten underground nuclear test locations. Environmental management of these test locations is part of the Underground Test Area (UGTA) Activity conducted by the U.S. Department of Energy (DOE) under the Federal Facility Agreement and Consent Order (FFACO) (1996, as amended) with the U.S. Department of Defense (DOD) and the State of Nevada. A Corrective Action Decision Document (CADD)/Corrective Action Plan (CAP) has been approved for CAU 98 (DOE, 2011). The CADD/CAP reports on the Corrective Action Investigation that was conducted for the CAU, which included characterization and modeling. It also presents the recommended corrective actions to address the objective of protecting human health and the environment. The recommended corrective action alternative is “Closure in Place with Modeling, Monitoring, and Institutional Controls.” The role of monitoring is to verify that Contaminants of Concern (COCs) have not exceeded the Safe Drinking Water Act (SDWA) limits (Code of Federal Regulations, 2014) at the regulatory boundary, to ensure that institutional controls are adequate, and to monitor for changed conditions that could affect the closure conditions. The long-term closure monitoring program will be planned and implemented as part of the Closure Report stage after activities specified in the CADD/CAP are complete. Groundwater at the NNSS has been monitored for decades through a variety of programs. Current activities were recently consolidated in an NNSS Integrated Sampling Plan (DOE, 2014). Although monitoring directed by the plan is not intended to meet the FFACO long-term monitoring requirements for a CAU (which will be defined in the Closure Report), the objective to ensure public health protection is similar. It is expected that data collected in accordance with the plan will support the transition to long-term monitoring at each CAU. The sampling plan is designed to ensure that monitoring activities occur in compliance with the UGTA Quality Assurance Plan (DOE, 2012). The sampling plan should be referenced for Quality Assurance (QA) elements and procedures governing sampling activities. The NNSS Integrated Sampling Plan specifies the groundwater monitoring that will occur in CAU 98 until the long-term monitoring program is approved in the Closure Report. The plan specifies the wells that must be monitored and categorizes them by their sampling objective with the associated analytical requirements and frequency. Possible sample collection methods and required standard operating procedures are also presented. The intent of this handbook is to augment the NNSS Integrated Sampling Plan by providing well-specific details for the sampling professional implementing the Sampling Plan in CAU 98, Frenchman Flat. This handbook includes each CAU 98 well designated for sampling in the NNSS Integrated Sampling Plan. The following information is provided in the individual well sections: 1. The purpose of sampling. 2. A physical description of the well. 3. The chemical characteristics of the formation water. 4. Recommended protocols for purging and sampling. The well-specific information has been gathered from numerous historical and current sources cited in each section, but two particularly valuable resources merit special mention. These are the USGS NNSS website (http://nevada.usgs.gov/doe_nv/ntsarea5.cfm) and the UGTA Field Operations website (https://ugta.nv.doe.gov/sites/Field%20Operations/default.aspx). 2 Land surface elevation and measuring point for water level measurements in Frenchman Flat were a focus during CAU investigations (see Appendix B, Attachment 1 in Navarro-Intera, 2014). Both websites listed above provide information on the accepted datum for each well. A summary is found on the home page for the well on the USGS website. Additional information is available through a link in the “Available Data” section to an “MP diagram” with a photo annotated with the datum information. On the UGTA Field Operations well page, the same information is in the “Wellhead Diagram” link. Well RNM-2s does not have an annotated photo at this time. All of the CAU 98 monitoring wells are located within Area 5 of Frenchman Flat, with the exception of ER-11-2 in Area 11 (Figure 1). The wells are clustered in two areas: the northern area (Figure 2) and the central area (Figure 3). Each well is discussed below in geographic order from north to south as follows: ER-11-2, ER-5-3 shallow piezometer, ER-5-3-2, ER-5-5, RNM-1, RNM-2s, and UE-5n.

(1996↗
DOE OSTI2020

Bench Scale Testing of Next Generation Hollow Fiber Membrane Modules

This project seeks to develop a next generation membrane material (PI-2) for application in Air Liquide’s (AL) hybrid process. Combining the cold membrane operation with an integrated CO 2 Compression and Purification Unit (CPU) significantly reduces the overall cost of CO 2 capture. The proposed work will accelerate the membrane bundle fabrication, scale-up and performance validation of this new material. The proposed novel membrane development, combined with the results of the previous Cold Membrane Project, will provide the best opportunity for AL to meet the long term development targets of the DOE with respect to timing, cost, and performance for CO 2 capture. Our previous field test program (DE-FE0013163) showed promising results for the hybrid process utilizing the existing commercial AL membrane bundles (PI-1 material). The project work has also shown the potential for significant improvements through initial laboratory tests with the novel material (PI-2). The initial PI-2 results show a step-change in membrane permeance. This will enable further reduction in the cost of CO 2 capture by reducing the number of membrane modules and associated equipment in the system. In order to capture this value, however, the new material needs to be validated by field testing of large bundles, representative of commercial production. Lastly, a comprehensive evaluation of novel hybrid processes and costs needs to be completed to ensure optimal use of this improved material performance. The current project seeks to develop this next generation membrane to TRL 5 (approximately 600 - 1,000 Nm3/h flue gas, 350 - 600 scfm, 0.2 - 0.3 MWe equivalent). Air Liquide manufacturing methodology will be applied to fabricate prototype (4”) membrane modules from PI-2 material. Once the manufacturing methods prove reliable with the new material, and performance is demonstrated in line with expectation, 6” commercial scale bundles will be fabricated. Recognizing that a low cost membrane solution by itself may not meet DOE’s LCOE target for CO 2 capture, we will also perform simulation studies of novel hybrid processes in combination with the next generation membrane technology. This approach has the best potential for exceeding the DOE targets. The best evaluation of the new commercial units will be performance testing under real flue gas at the NCCC. Finally, a rigorous TEA, which incorporates the novel process studies and field performance, will be completed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Estimating posterior quantity of interest expectations in a multilevel scalable framework

Scalable approaches for uncertainty quantification are necessary for characterizing prediction confidence in large-scale subsurface flow simulations with uncertain permeability. To this end we explore a multilevel Monte Carlo approach for estimating posterior moments of a particular quantity of interest, where we employ an element-agglomerated algebraic multigrid (AMG) technique to generate the hierarchy of coarse spaces with guaranteed approximation properties for both the generation of spatially correlated random fields and the forward simulation of Darcy's law to model subsurface flow. In both these components (sampling and forward solves), we exploit solvers that rely on state-of-the-art scalable AMG. To illustrate the applicability of this approach, numerical tests are performed on two 3D examples-a unit cube and an egg-shaped domain with an irregular boundary-where the scalability of each simulation as well as the scalability of the overall algorithm are demonstrated.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Particulate Fuel Modeling of MC 2 -3 using Iterative Local Spatial Self-shielding Method

We report a new spatial self-shielding method for particulate fuels has been developed based on disadvantage factors and implemented in the MC 2 -3 code. This method named the iterative local spatial self-shielding (ILSS) method considers the shadowing effect of randomly distributed particles on spatial self-shielding in particles through a homogenized composition region added outside the particle of interest at the center. The self-shielded cross sections of the central particle are determined iteratively since they are used in determining the cross sections of the homogenized composition region. The ILSS method was verified for infinite stochastic medium problems of single and multiple types of particles, VHTR unit cell problems, and HTTR assembly problems. The verification test results show that the ILSS method accurately predicts the stochastic particle shadowing effect and reaction rates in particles, whereas the regular array model and the stochastic collision probability method underpredict the particle shadowing effect and overestimate reaction rates in particles.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

Quantum resistance standard accuracy close to the zero-dissipation state

We report on a comparison of four GaAs/AlGaAs-based quantum resistance standards using an original technique adapted from the well-known Wheatstone bridge. This work shows that the quantized Hall resistance at Landau level filling factor ν=2 can be reproducible with a relative uncertainty of 32×10{sup −12} in the dissipationless limit of the quantum Hall effect regime. In the presence of a very small dissipation characterized by a mean macroscopic longitudinal resistivity R{sub xx}(B) of a few μΩ, the discrepancy ΔR{sub H}(B) between quantum Hall resistors measured on the Hall plateau at magnetic induction B turns out to follow the so-called resistivity rule R{sub xx}(B)=αB×d(ΔR{sub H}(B))/dB. While the dissipation increases with the measurement current value, the coefficient α stays constant in the range investigated (40−120 μA). This result enlightens the impact of the dissipation emergence in the two-dimensional electron gas on the Hall resistance quantization, which is of major interest for the resistance metrology. The quantum Hall effect is used to realize a universal resistance standard only linked to the electron charge e and the Planck constant h and it is known to play a central role in the upcoming revised Système International of units. There are therefore fundamental and practical benefits in testing the reproducibility property of the quantum Hall effect with better and better accuracy.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Calculating the free energy of transfer of small solutes into a model lipid membrane: Comparison between metadynamics and umbrella sampling

We compare the performance of two well-established computational algorithms for the calculation of free-energy landscapes of biomolecular systems, umbrella sampling and metadynamics. We look at benchmark systems composed of polyethylene and polypropylene oligomers interacting with lipid (phosphatidylcholine) membranes, aiming at the calculation of the oligomer water-membrane free energy of transfer. We model our test systems at two different levels of description, united-atom and coarse-grained. We provide optimized parameters for the two methods at both resolutions. We devote special attention to the analysis of statistical errors in the two different methods and propose a general procedure for the error estimation in metadynamics simulations. Metadynamics and umbrella sampling yield the same estimates for the water-membrane free energy profile, but metadynamics can be more efficient, providing lower statistical uncertainties within the same simulation time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗