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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag2(RhS)15 by Materials Project

Ag2(RhS)15 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a rectangular see-saw-like geometry to four S atoms. There are two shorter (2.33 Å) and two longer (2.36 Å) Rh–S bond lengths. In the second Rh site, Rh is bonded in a 5-coordinate geometry to one Ag and four equivalent S atoms. The Rh–Ag bond length is 2.98 Å. All Rh–S bond lengths are 2.34 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in an octahedral geometry to two equivalent Rh and four equivalent S atoms. All Ag–S bond lengths are 2.56 Å. In the second Ag site, Ag is bonded in an octahedral geometry to six equivalent S atoms. All Ag–S bond lengths are 2.54 Å. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Ag atom. In the second S site, S is bonded in a 4-coordinate geometry to four Rh atoms. In the third S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Ag atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pd2(RhS)15 by Materials Project

Pd2(RhS)15 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Rh–S bond distances ranging from 2.31–2.36 Å. In the second Rh site, Rh is bonded to one Pd and four equivalent S atoms to form distorted corner-sharing RhPdS4 square pyramids. The Rh–Pd bond length is 2.64 Å. All Rh–S bond lengths are 2.31 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in an octahedral geometry to two equivalent Rh and four equivalent S atoms. All Pd–S bond lengths are 2.47 Å. In the second Pd site, Pd is bonded in an octahedral geometry to six equivalent S atoms. All Pd–S bond lengths are 2.43 Å. There are three inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Pd atom. In the second S site, S is bonded in a 4-coordinate geometry to four Rh atoms. In the third S site, S is bonded in a 5-coordinate geometry to four equivalent Rh and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on RhS by Materials Project

RhS is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Rh is bonded to four equivalent S atoms to form corner-sharing RhS4 tetrahedra. There are three shorter (2.28 Å) and one longer (2.34 Å) Rh–S bond lengths. S is bonded to four equivalent Rh atoms to form corner-sharing SRh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Optimal size of the block in block GMRES on GPUs: computational model and experiments

The block version of GMRES (BGMRES) is most advantageous over the single right hand side (RHS) counterpart when the cost of communication is high while the cost of floating point operations is not. This is the particular case on modern graphics processing units (GPUs), while it is generally not the case on traditional central processing units (CPUs). Here, in this paper, experiments on both GPUs and CPUs are shown that compare the performance of BGMRES against GMRES as the number of RHS increases, with a particular focus on GPU performance. The experiments indicate that there are many cases in which BGMRES is slower than GMRES on CPUs, but faster on GPUs. Furthermore, when varying the number of RHS on the GPU, there is an optimal number of RHS where BGMRES is clearly most advantageous over GMRES. A computational model for the GPU is developed using hardware specific parameters, providing insight towards how the qualitative behavior of BGMRES changes as the number of RHS increase, and this model also helps explain the phenomena observed in the experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Environmental Controls on Water Vapor Deuterium Excess in the Coastal Boundary Layer: An Information Theory Perspective

We use information theory to quantify the environmental controls on water vapor deuterium excess (D-excess) in coastal Southern California from June 2023 through February 2024. Using Shannon entropy, mutual information (MI), and joint mutual information, metrics that capture both linear and nonlinear relationships, we identify the most informative variables and variable combinations governing D-excess across contrasting marine and continental regimes. Relative humidity with respect to sea surface temperature (RHS) is consistently the strongest individual predictor, explaining up to 27% of D-excess variability during marine conditions but only 10% in continental air masses. The Relative humidity(RHS) + sea surface temperature (SST) combination demonstrates synergistic effects, where their joint influence (explaining up to 36% of D-excess variability) exceeds what either variable achieves individually, confirming their coupled influence on deuterium excess. Wind direction complements RHS most effectively during continental conditions. The best three-variable combination (RHS + SST + Planetary Boundary Layer height) explains 38% of D-excess variability in marine air, while no combination exceeds 20% explanatory power during continental periods. Information theory shows that heteroscedasticity in D-excess relationships indicates regime shifts in controlling processes and quantifies fundamental constraints on predictor variables: some environmental factors like surface pressure or water vapor flux contain insufficient information content to explain D-excess variability regardless of their physical relevance. These results highlight the different predictability limits between marine and continental regimes, challenging the adequacy of linear models and providing a rigorous framework for quantifying the information content of isotope-climate relationships with implications for both modern and paleoclimate applications.

information theory↗
DOE OSTI2016

Applications of rigged Hilbert spaces in quantum mechanics and signal processing

Simultaneous use of discrete and continuous bases in quantum systems is not possible in the context of Hilbert spaces, but only in the more general structure of rigged Hilbert spaces (RHS). In addition, the relevant operators in RHS (but not in Hilbert space) are a realization of elements of a Lie enveloping algebra and support representations of semigroups. We explicitly construct here basis dependent RHS of the line and half-line and relate them to the universal enveloping algebras of the Weyl-Heisenberg algebra and su(1, 1), respectively. The complete sub-structure of both RHS and of the operators acting on them is obtained from their algebraic structures or from the related fractional Fourier transforms. This allows us to describe both quantum and signal processing states and their dynamics. Two relevant improvements are introduced: (i) new kinds of filters related to restrictions to subspaces and/or the elimination of high frequency fluctuations and (ii) an operatorial structure that, starting from fix objects, describes their time evolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Building Load Control Using Distributionally Robust Chance-Constrained Programs with Right-Hand Side Uncertainty and the Risk-Adjustable Variants

Aggregation of heating, ventilation, and air conditioning (HVAC) loads can provide reserves to absorb volatile renewable energy, especially solar photo-voltaic (PV) generation. In this paper, we decide HVAC control schedules under uncertain PV generation, using a distributionally robust chance-constrained (DRCC) building load control model under two typical ambiguity sets: the moment-based and Wasserstein ambiguity sets. We derive mixed integer linear programming (MILP) reformulations for DRCC problems under both sets. Especially, for the Wasserstein ambiguity set, we use the right-hand side (RHS) uncertainty to derive a more compact MILP reformulation than the commonly known MILP reformulations with big-M constants. All the results also apply to general individual chance constraints with RHS uncertainty. Furthermore, we propose an adjustable chance-constrained variant to achieve tradeoff between the operational risk and costs. We derive MILP reformulations under the Wasserstein ambiguity set and second-order conic programming (SOCP) reformulations under the moment-based set. Using real-world data, we conduct computational studies to demonstrate the efficiency of the solution approaches and the effectiveness of the solutions. Summary of Contribution: The problem studied in this paper is motivated by a building load control problem that uses the aggregation of heating, ventilation, and air conditioning (HVAC) loads as flexible reserves to absorb uncertain solar photovoltaic (PV) generation. The problem is formulated as distributionally robust chance-constrained (DRCC) programs with right-hand side (RHS) uncertainty. In addition, we propose a risk-adjustable variant of the DRCC programs, where the risk level, instead of being predetermined, is treated as a decision variable. The paper aims to provide tractable reformulations and solution algorithms for both the (general) DRCC and the (general) adjustable DRCC models with RHS uncertainty.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Field Testing Unvented Roofs with Asphalt Shingles in Cold and Hot-Humid Climates

Insulating roofs with dense-pack cellulose (instead of spray foam) has moisture risks, but is a lower cost approach. If moisture risks could be addressed, buildings could benefit from retrofit options, and the ability to bring HVAC systems within the conditioned space. Test houses with unvented roof assemblies were built to measure long-term moisture performance, in the Chicago area (5A) and the Houston area (2A). The Chicago-area test bed had seven experimental rafter bays, including a control vented compact roof, and six unvented roof variants with cellulose or fiberglass insulation. The interior was run at 50% RH. All roofs except the vented cathedral assembly experienced wood moisture contents and RH levels high enough to constitute failure. Disassembly at the end of the experiment showed that the unvented fiberglass roofs had wet sheathing and mold growth. In contrast, the cellulose roofs only had slight issues, such as rusted fasteners and sheathing grain raise. The Houston-area roof was an unvented attic insulated with spray-applied fiberglass. Most ridges and hips were built with a diffusion vent detail, capped with vapor permeable roof membrane. Some ridge sections were built as a conventional unvented roof, as a control. In the control unvented roofs, roof peak RHs reached high levels in the first winter; as exterior conditions warmed, RHs quickly fell. In contrast, the diffusion vent roofs had drier conditions at the roof peak in wintertime, but during the summer, RHs and MCs were higher than the unvented roof (albeit in the safe range).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Poly(p-Phenylene Sulfonic Acids). PEMs with frozen-in free volume

Early work with rigid rod aromatic polyelectrolytes implied that steric hindrance in packing of the rigid rods left unoccupied volumes that could absorb and hold water molecules strongly. We called this “frozen in free volume). It is illustrated and contrasted with the packing of flexible backbone polyelectrolytes (Reference 5 of this report). This was quantified for poly(biphenylene disulfonic acid) (PBDSA) and poly(phenylene disulfonic acid) (PPDSA). We found that PPDSA held three water molecules per acid group down to 11% relative humidity (RH) and had very high conductivity even at these low RHs. (Reference 1 of report.) The frozen-in free volume was calculated to be equivalent to a λ of 3.5. The work reported below concentrated on studying these polymers and their copolymers with biphenylene disulfonic acid. As expected, the polyelectrolytes are water soluble. Several approaches towards making water stable films were studied. Grafting alkyl benzene substituents on sulfonic acid groups had worked for PBPDSA (1) so it was tried with PPDSA and a 20%/80% copolymer of BPDSA and PDSA (B20P80). T-butyl, n-octyl and n-dodecyl benzene were grafted. Good films could be made. Water absorption and conductivity were studied as a function of RH and temperature (Reference 2). When less than 20% of the sulfonic acid groups were grafted, conductivity was much higher than that of Nafion NR212 at all RHs. At low graft levels, conductivity was ten times higher. Mechanical properties and swelling were acceptable below 90% RH. However, all the films were unstable in water and slowly disintegrated. The proposed explanation was that the molecules formed nano-aggregates in solution held together by hydrophobic bonding. Their cast films disintegrated when placed in water since hydrophobic bonding between the nano-aggregates was poor. We then shifted to crosslinking as a method to produce water stable films (References 3 and 4). Biphenyl could easily be reacted with the polymer, generating biphenyl sulfone grafts. Films were cast and then crosslinked by heating to 210°C for at least one hour. There was no loss of acid groups even after heating at 225°C for two hours. PPDSA and B20P80 polymers were grafted and crosslinked. Conductivity and water absorption were measured on polymers with grafting degrees from 3 to 16%. As before they all had much higher conductivity than Nafion NR212. One sample was tested as a fuel cell membrane. Unfortunately it tore; the tear was mended with a 3M ionomer. There was some hydrogen leakage. However, the current at a given voltage was about 95% that of a Nafion NR212 membrane over the whole useful range. Considering that this was the first test for such a system, this is remarkable performance. A mechanically better membrane was tested at the end of the grant period. This did not have tears or micro cracks (Reference 5). Testing confirmed earlier data (Sergio Granados-Focil, Ph. D. Thesis, CWRU. 2006) that such very polar membranes were excellent barriers to hydrogen diffusion. Standard measurements showed no hydrogen leakage. This was confirmed by open circuit voltage measurements. They were higher than those of the Nafion NR212 cells. Again the single cell performance was about 95% that of the Nafion SR212 cell over the whole range. These films show great promise. They are very stable and perform very well at very low humidity. They should be able to outperform the present cells with relatively little further development. A second project is reported fully in the final report since it was not published. Its goal was to make membranes with high conductivity and good mechanical strength that would have a constant volume at all RHs. We made large planar 2-D polymers containing 1.5 nm holes lined with sulfonic acid groups. These should hold water very strongly. The largest made was calculated to have a number average diameter of 29 nm. It was expected that when they were cast, they would aggregate and create channels for proton conduction. However, they were so large that they aggregated in solution during preparation. Measurements showed that the aggregates developed long channels. This was demonstrated and is reported. Unfortunately, the aggregates could not be cast with the channels perpendicular to the film plane. If methods are developed to keep the molecules in solution until they are cast, their planes should be parallel and the channels perpendicular to the film direction. They could be very interesting and perhaps important materials.

25 ENERGY STORAGE↗
DOE OSTI2016

Monitoring of Double-Stud Wall Moisture Conditions in the Northeast

BSC TO5 Task 2.2 Monitoring of Double Stud Wall Moisture Conditions in the Northeast Field test data available for wood moisture contents, temperature, and relative humidity. STRUCTURE - House - Devens, MA 01432 Three double-stud assemblies were compared: 12-in. ocSPF, 12-in. cellulose, and 5.5-in. ocSPF at the exterior of a double-stud wall (to approximate conventional 2 x 6 wall construction and insulation levels, acting as a control wall). These assemblies were repeated on the north and south orientations, for a total of six assemblies. Data were collected from December 2011 through July 2014, capturing three winters of operation in various states. Winter 2011-2012 was very mild (warm) and the house had very low interior relative humidity (RH) because it was unoccupied. Winter 2012-2013 was colder and the house had very high (40%-50%) interior RH until the ventilation system was put into operation (mid-February 2013). Winter 2013-2014 was very cold, but the ventilation system was operated, resulting in moderate interior RHs. Under "normal" interior conditions (functioning ventilation system, wintertime RH 10%-30%), ocSPF walls (both 12 in. and 5.5 in.) with latex paint as interior vapor control (nominally Class III, but possibly more vapor open) showed low risk; all sheathing moisture contents (MCs) remained lower than 20%. However, the 12-in. cellulose wall had MCs higher than 20% on the north side. In addition, the cellulose wall sheathing-insulation interface had high RH conditions. Under high interior humidity loading (nonfunctional ventilation system, 40%-50% interior RH), all test walls showed MCs and sheathing-insulation interface RHs well into the high risk range. The cellulose walls showed particularly high MCs (sheathing in excess of 30%), while the ocSPF walls showed MCs in the 18%-25% range. In addition, the monitoring showed evidence of liquid water condensation (which can result in quick degradation) in all walls; the condensation was substantial in the cellulose walls. These condensation issues occurred on the north and south sides. But in all walls, during each summer after a winter of wetting, moisture levels fell well into the safe range. Based on the difference between the winters, it is clear that interior RH can have a tremendous effect on the performance of enclosure systems, in terms of interstitial condensation risks, when using more vapor-open interior finishes such as latex paint. The ocSPF walls showed consistently lower MCs and interface RH levels than the cellulose walls. Although air leakage cannot be eliminated as a possibility, it is likely that at the thicknesses applied, the ocSPF provided reasonable vapor control (1.5-3.5 perms when combined with Class III latex paint) under normal loading conditions. The collected data were analyzed in terms of ASHRAE Standard 160 criteria (tabulating hours with RH and temperatures that support mold growth), using the calculated surface RH at the sheathing-insulation interface. All north-facing walls failed through all three winters; in particular, there were large numbers of failure hours during the high humidity winter (2012-2013). Sheathing-insulation interface temperatures and RHs during the high humidity winter showed many hours with mold risk conditions (high humidity and sufficient temperature for mold growth).

Array↗
NASA NTRS1994

Implementation of a fully-balanced periodic tridiagonal solver on a parallel distributed memory architecture

While parallel computers offer significant computational performance, it is generally necessary to evaluate several programming strategies. Two programming strategies for a fairly common problem - a periodic tridiagonal solver - are developed and evaluated. Simple model calculations as well as timing results are presented to evaluate the various strategies. The particular tridiagonal solver evaluated is used in many computational fluid dynamic simulation codes. The feature that makes this algorithm unique is that these simulation codes usually require simultaneous solutions for multiple right-hand-sides (RHS) of the system of equations. Each RHS solutions is independent and thus can be computed in parallel. Thus a Gaussian elimination type algorithm can be used in a parallel computation and the more complicated approaches such as cyclic reduction are not required. The two strategies are a transpose strategy and a distributed solver strategy. For the transpose strategy, the data is moved so that a subset of all the RHS problems is solved on each of the several processors. This usually requires significant data movement between processor memories across a network. The second strategy attempts to have the algorithm allow the data across processor boundaries in a chained manner. This usually requires significantly less data movement. An approach to accomplish this second strategy in a near-perfect load-balanced manner is developed. In addition, an algorithm will be shown to directly transform a sequential Gaussian elimination type algorithm into the parallel chained, load-balanced algorithm.

Eidson, T. M.↗
DOE OSTI2015

Building America Case Study: Field Testing an Unvented Roof with Asphalt Shingles in a Cold Climate, Boilingbrook, Illinois

Insulating roofs with dense-pack cellulose (instead of spray foam) has moisture risks, but is a lower cost approach. If moisture risks could be addressed, buildings could benefit from retrofit options, and the ability to bring HVAC systems within the conditioned space. Test houses with unvented roof assemblies were built to measure long-term moisture performance, in the Chicago area (5A) and the Houston area (2A). The Chicago-area test bed had seven experimental rafter bays, including a 'control' vented compact roof, and six unvented roof variants with cellulose or fiberglass insulation. The interior was run at 50% RH. All roofs except the vented cathedral assembly experienced wood moisture contents and RH levels high enough to constitute failure. Disassembly at the end of the experiment showed that the unvented fiberglass roofs had wet sheathing and mold growth. In contrast, the cellulose roofs only had slight issues, such as rusted fasteners and sheathing grain raise. The Houston-area roof was an unvented attic insulated with spray-applied fiberglass. Most ridges and hips were built with a 'diffusion vent' detail, capped with vapor permeable roof membrane. Some ridge sections were built as a conventional unvented roof, as a control. In the control unvented roofs, roof peak RHs reached high levels in the first winter; as exterior conditions warmed, RHs quickly fell. In contrast, the diffusion vent roofs had drier conditions at the roof peak in wintertime, but during the summer, RHs and MCs were higher than the unvented roof (albeit in the safe range).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Formation of a Large Cold Groundwater Mantle Helium Anomaly and High Temperature Geothermal Resources in Response to Bimodal Magmatism Near Roosevelt Hot Springs and Utah FORGE, Milford Valley, Southwest Utah

Abstract A large mantle helium anomaly and separate domains of high heat flow are the predominant manifestations of bimodal magmatic activity in the Milford valley. The mantle helium anomaly (1.9–2.6 R/Ra) covers 270 km 2 and is subdivided into two separated domains: a cold shallow groundwater regime and high temperature hydrothermal activity. The zone of anomalous heat flow covers >100 km 2 and is also subdivided into two adjacent domains, comprising hydrothermal activity at Roosevelt Hot Springs (RHS) (3–7 W/m 2 ) and conductive heat flow (100–180 mW/m 2 ). While the transfer of heat and mantle helium at RHS are coupled, heat and helium transfer are decoupled in the adjacent cold groundwater regime to the west. Both the mantle helium and geothermal anomalies are attributed to recent mafic‐felsic magmatic intrusions of >400 km 3 , however, the absence of volcanic eruptions <500,000 years indicates magmas stall before rising to shallow crustal level <10 km depth. Deep level magmatism produces a felsic composition melt, which is inferred to be responsible for the widespread and near uniform range of diluted mantle helium values. A thick and impermeable mass of crystalline granitic basement rock at the mid‐crustal level divides the ascent of mantle helium into separate flow paths. It may also impede the rise of buoyant magma trapping thermal energy that facilitates partial melting, slow cooling, and development of a thick thermal aureole. Partitioning of convective and conductive thermal regimes and independent flow paths supplying deeply derived helium characterize the development of a large long‐lived magma‐related geothermal system.

Geochemistry & Geophysics↗
DOE OSTI2017

Photocyclic behavior of rhodopsin induced by an atypical isomerization mechanism

Vertebrate rhodopsin (Rh) contains 11- cis -retinal as a chromophore to convert light energy into visual signals. On absorption of light, 11- cis -retinal is isomerized to all- trans -retinal, constituting a one-way reaction that activates transducin (G t ) followed by chromophore release. Here we report that bovine Rh, regenerated instead with a six-carbon-ring retinal chromophore featuring a C 11 =C 12 double bond locked in its cis conformation (Rh6mr), employs an atypical isomerization mechanism by converting 11- cis to an 11,13- dicis configuration for prolonged G t activation. We report time-dependent UV-vis spectroscopy, HPLC, and molecular mechanics analyses revealed an atypical thermal reisomerization of the 11,13- dicis to the 11- cis configuration on a slow timescale, which enables Rh6mr to function in a photocyclic manner similar to that of microbial Rhs. With this photocyclic behavior, Rh6mr repeatedly recruits and activates G t in response to light stimuli, making it an excellent candidate for optogenetic tools based on retinal analog-bound vertebrate Rhs. Overall, we report these comprehensive structure–function studies unveil a unique photocyclic mechanism of Rh activation by an 11- cis –to–11,13- dicis isomerization.

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

Influence of Proton Activity Gaps between Electrodes on Open-Circuit Potential of H 2 /H 2 and H 2 /Air Cells

Polymer -electrolyte-fuel-cell open-circuit voltages (OCVs) are exactly defined by equation (1), where cathode and anode proton activities [(aH+)cathode and (aH+)anode, respectively] usually are identical, so the third term in the right-hand side of equation (2) is ignored. OCV=E0+RT/2F*ln(a1/2 O2*(a2 H+)cathode/aH2O)-RT/2F*ln((a2 H+)anode/aH2) (1) =E0+RT/2F*ln(a1/2 O2*aH2/aH2O)+RT/2F*ln((a2 H+)cathode/(a2 H+)anode) (2) Water vapor pressure is a colligative property that fundamentally correlates to electrolyte concentrations in aqueous solutions. Proton activity is a function of acid concentration, such as pH, when electrolytes are acids. In polymer-electrolyte membranes, water vapor pressure and acid concentration are understood as relative humidity (RH) and water uptake (λ), respectively, where λ represents number of water molecules per sulfonic acid molecule. Several investigations have reported the relationship between RH and λ, meaning that proton activities and associated water uptakes are intimately related to RH. In actual fuel cell operation, cathode RH is determined by ambient-atmosphere and/or humidifier RH(s), and anode RH depends on hydrogen-circulator RH. Therefore, RH is not always identical at both electrodes, and the difference between electrode RHs is considerable during dry operation of polymer electrolyte fuel cells. Therefore, the third term in the right-hand side of equation (2) may be significant for dry operation. We measured OCVs when hydrogen was supplied to both electrodes at 80°C. One electrode (A) was fixed at 30% RH, while RH at the other electrode (B) was varied (0, 5, 10, 20, and 30%). Measured OCVs varied from 0 to 75 mV. For fuel cell tests, electrode A was supplied with hydrogen at 30% RH; electrode B, oxygen at 0, 5, 10, 20, and 30% RH. OCVs deviated from that measured when RH at electrode B was 30%, increasing from 0 to 60 mV with decreasing RH at electrode B. Results are also shown in Figure 1. Proton activities of both electrodes were thermodynamically calculated. The Gibbs–Duhem relation was applied to obtain molar Gibbs free energies of water and sulfonic acid, and proton activity coefficient was calculated using the Gibbs free energy of sulfonic acid and the relationship between RH and λ1–4, assuming that protons and sulfonic anions show identical ionic-activity coefficients. OCVs were estimated using the third term in the right-hand side of equation (2). Results are shown in Figure 1. Fuel-cell current–voltage performance was poor when RHs at the anode and cathode were 30 and 20%, respectively. To determine kinetic current, we measured the oxygen-reduction reaction (ORR) using a rotating-disk electrode (RDE) in concentrated-acid aqueous solutions, which modeled catalyst-layer ionomers. Kinetic currents decreased with acid concentrations. References T. A. Zawodzinski, Jr., C. Derouin, S. Radzinski, R. J. Sherman, V. T. Smith, T. E. Springer and S. Gottesfeld , J. Electrochem. Soc., 140,1041 (1993) P. K. Das and A. Z. Weber, Proceedings of the ASME 2013 11th Fuel Cell Science, Engineering and Technology Conference, Fuel Cell 18010 (2013) V. A. Sethuraman, J. W. Weidner, A. T. Haug, S. Motupally,b and L. V. Protsailo, J. Electrochem. Soc., 155, B50 (2008) A. Kusoglu and A. Z. Weber, Chem. Rev., 117, 987 (2017) Figure 1

Yoshida, Toshihiko↗
DOE OSTI2026

Data for "Quantifying the Propagation of Parametric Uncertainty on Flux Balance Analysis"

In the repository are example scripts that perform uncertainty injection and propagation to flux balance analysis with outputs for a small sample size (for demonstration purpose only). For proper analysis, user should download the scripts and run for a large sample size (e.g., 10,000 samples). If you use the scripts, please cite the following Metabolic Engineering article: “Quantifying the propagation of parametric uncertainty on flux balance analysis” (https://doi.org/10.1016/j.ymben.2021.10.012) There are two subdirectories: /uncFBA/uncBiom: injection of normally distributed noise to biomass precursor coeffcients and ATP maintenance (growth-associated ATP maintenance (GAM) and non-growth associated ATP maintenance (NGAM)) /uncFBA/uncRHS: departure from steady-state by adding noise drawn from normal distribution to the RHS terms of mass balance constraints

Metabolomics↗
DOE OSTI2022

MULTISTEP AND CONTINUOUS PHYSICS-INFORMED NEURAL NETWORK METHODS FOR LEARNING GOVERNING EQUATIONS AND CONSTITUTIVE RELATIONS

In this work, we investigate the applicability and relative merit of discrete and continuous versions of physics-informed neural network (PINN) methods for learning unknown governing equations or constitutive relations in a nonlinear dynamical system. In the case of unknown dynamics, entire right-hand-side (RHS) equations of the ordinary differential equations are unknown. In the case of unknown constitutive relations, however, the RHS equations are known up to the specification of constitutive relations (that may depend on the state of the system). We use a deep neural network to model unknown governing equations or constitutive relations. The discrete PINN approach combines classical multistep discretization methods for dynamical systems with neural-network-based machine learning methods. On the other hand, the continuous versions utilize deep neural networks to minimize the residual function for the continuous governing equations. We use the case of a fedbatch bioreactor system to study the effectiveness of these approaches and discuss conditions for their applicability. Our results indicate that the accuracy of the trained neural network models is much higher for the cases where we only have to learn a constitutive relation instead of all dynamics. This finding corroborates the well-known fact from scientific computing that building as much structural information as is available into an algorithm can enhance its efficiency and/or accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Analysis of Joist Masonry Moisture Content Monitoring

BSC TO5 Task 7.2 Analysis of Joist Masonry Moisture Content Monitoring House - Lawrence, MA 01840 This work involved the field monitoring of embedded wood joist ends in a solid brick building in zone 5A that was retrofitted with interior insulation. Eleven joists throughout the building (which have a variety of orientations, exposures, and masonry wall types) were monitored for wood MCs at the embedded joist ends and for temperatures and RHs within the joist pocket. Indoor and outdoor conditions were also recorded. Results were collected for 28 months (December 2012-April 2015). One limitation was that the renovation was still ongoing; limited wintertime construction heating and no permanent occupancy were factors. Much of the building experienced cold interior temperatures (e.g., construction heating) during the winters. These were not typical interior heating set points. Because the building was essentially unoccupied, no significant interior moisture was generated. These boundary conditions are not normal service conditions. Overall, the RHs and MCs measured in joist pockets were higher than recommended for longterm durability. Many of the joist pockets had sustained conditions of 100% RH, and many wood MCs were in the 25%-35% range for extended periods. Typical guidance includes: (1) MCs lower than 20% are safe, and (2) decay fungi become active at MCs higher than 28%. ASHRAE xi 160 analysis showed that high RH levels coincided with temperatures that were high enough to support mold growth for most of the monitoring period (60%-70% of the hours) in most joists. However, no damage was seen at the joist ends when the instrumentation was installed or when a joist end sample was removed. This suggests that dense, old-growth framing might be able to survive these MCs without damage. Orientation has a significant effect on RH and MC levels: solar heating and drying kept all southfacing joist MCs well within the safe range. The east and west orientations had mixed results: some were in the safe range, but others exceeded the 20% MC level. The north side joists consistently had the highest MCs. Almost all the joists showed seasonal rises and falls; MC and RH conditions were higher during the summer and lower during the winter. This indicates the temperature gradient caused moisture to be driven inward during the summer. MC plots with driving rain showed no discernable correlations. In the parts of the building that had significant wintertime heating, many joists showed a drop in MC that coincided with the addition of heat, even after insulation and air sealing were installed. The joist ends showed a repeated pattern of MC measurements at their upper and lower ends. The lower joist end was consistently wetter than the upper joist end, which can be attributed to contact with the masonry pocket, gravity drainage of bulk water to the bottom of the pocket, greater drying at the top of the beam or deeper embedment at the bottom of the beam, and a larger air pocket at the top of the beam. The north-facing insulated and uninsulated joist ends were compared; a significant or consistent MC or RH difference was not seen between these cases. All three joist pockets essentially remained at a constant 100% RH.

Array↗