Phase transformation induced plasticity in high-strength hexagonal close packed Co with stacking faults
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State-of-the-art quantum-well-based devices such as photovoltaics, photodetectors, and light-emission devices are enabled by understanding the nature and the exact mechanism of electronic charge transport. Ruddlesden–Popper phase halide perovskites are two-dimensional solution-processed quantum wells and have recently emerged as highly efficient semiconductors for solar cell approaching 14% in power conversion efficiency. However, further improvements will require an understanding of the charge transport mechanisms, which are currently unknown and further complicated by the presence of strongly bound excitons. Here, we unambiguously determine that dominant photocurrent collection is through electric field-assisted electron–hole pair separation and transport across the potential barriers. This is revealed by in-depth device characterization, coupled with comprehensive device modeling, which can self-consistently reproduce our experimental findings. These findings establish the fundamental guidelines for the molecular and device design for layered 2D perovskite-based photovoltaics and optoelectronic devices, and are relevant for other similar quantum-confined systems.
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The WTP LAB stack monitor locations were qualified using scale model stacks to mitigate the risk of identifying that sampling locations do not meet the qualification criteria on the full-scale stack. As required by the ANSI/HPS N13.1-1999 standard, the scale model and its sampling location were geometrically similar to the actual stack and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the DV of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. Verification tests of the LAB stacks were performed at normal operating conditions. The maximum 6 DV value from the scale model testing determines the maximum conditions for which the full-scale stack may be operated and remain in compliance with the stack verification criterion. The remaining criteria for the stack verification to be considered valid involve the flow angle and velocity uniformity results. First, the flow angle at the full-scale stack must be = 20°. Second, the velocity uniformity at the full-scale stack must be = 20% COV. Finally, the velocity uniformity results for the actual and scale model stacks must agree within 5% COV. In general, these criteria were met through the full-scale stack tests at the LAB facility. Some specific items for each scale model and full-scale stack comparison should be noted in assessing the validity of the verification tests. The LB-C2 scale model stacks were performed with single fan operations at then-minimum flow conditions. These conditions resulted in DV values that were too low to meet the DV range criterion, and therefore are unable to be used in qualifying single fan operations on the full-scale stack. However, the single fan operations demonstrated COV values for velocity uniformity as well as flow angles that were comparable to the dual-fan operations at high flows. Overall, the test conditions and test results were within the range of acceptable values based on current design flow rates. Single fan operations are expected to only occur infrequently for maintenance needs and is therefore not a planned operating condition at this time. The LB-S1 scale model stacks were performed at three fan combinations, and in each combination, at least one test was performed at the then-minimum flow conditions as well as at then-maximum flow conditions. While the then-minimum flow conditions result in a DV range that is lower than the verification test DV value, and therefore does not meet the criterion, these tests are un-necessary for the verification test acceptance. The normal and maximum flow conditions from the scale model stack tests meet the DV range criterion, and the velocity uniformity test results compare favorably with the full-scale stack results. The LB-S2 scale model stacks were performed at nominally the same maximum flow condition; however, the 6 DV value for Fan A operation was slightly lower than the full-scale stack test DV. The COV values from the scale model stacks were comparable between the Fan A and Fan B results, and the overall test conditions are within the range of acceptable values. The stack verification is therefore considered acceptable for both Fan A and Fan B operations. The verification tests were performed at flows that were appreciably higher than the design conditions, and further elevated flow rates would be beyond the range of acceptable DV. Based on these stack verification test results, the three LAB filtered exhaust stacks meet the qualification criteria provided in the ANSI/HPS N13.1-1999 standard. Further changes to the system configuration or operating conditions that are outside the bounds described in this and the scale model test reports (Glissmeyer, Flaherty, and Piepel (2001), Glissmeyer and Geeting (2013)) may require additional tests and additional analyses to determine compliance with the standard.
The Hanford Tank Waste Treatment and Immobilization Plant Effluent Management Facility (EMF) stack monitor location was qualified using a combination of scale model stacks to mitigate the risk of identifying that the sampling location does not meet the qualification criteria on the full-scale stack. The LV-S1 scale model stack was used as a baseline, augmented by the LB-S1 and LV-S2 scale model stacks to address the Direct Feed Low Activity Waste Effluent Management Facility Vessel Vent Process (DVP) injection into the main Active Confinement Ventilation (ACV) system duct. As required by the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard, the scale model and its sampling locations were geometrically similar to the actual stack, and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the product of the hydraulic diameter and mean velocity (DV) of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. The LV-S1, LB-S1, and LV-S2 scale model stack tests have met the criteria of the ANSI/HPS N13.1-1999 standard to demonstrate the stack sampling locations are well mixed. Verification tests of the EMF stack were performed at normal operating conditions. The minimum 1/6 DV value and the maximum 6 DV value from the scale model testing determine the range of stack flow rates for which the full-scale stack may be operated while remaining in compliance with the stack verification criterion. A practical range for the full-scale stack qualification uses the average DV through 6 DV from the scale model tests to compute the corresponding flow rates. Table S1 lists the operating flow rate along with the average and maximum qualified stack flow rate based on the LV-S1 scale model DV values. The operating flow is below the maximum qualified stack flow, which means that the scale model test results are acceptable for stack qualification. The remaining criteria for the stack verification to be considered valid involve the flow angle and velocity uniformity results. First, the flow angle at the full-scale stack must be ≤20°. Second, the velocity uniformity at the full-scale stack must be ≤20% coefficient of variance (COV). Finally, the velocity uniformity results for the actual and scale model stack tests must agree within 5% COV. These criteria were met through the full-scale stack test at the EMF. Flow angle results were <5°; all flow angle results were within the ≤20° criterion. The velocity uniformity results for each test condition ranged between 2.2% COV and 4.3% COV, all of which were within the range of the target % COV values from the scale model tests on the LV-S1, LB-S1, and LV S2 scale models. Based on these stack verification test results, the EMF filtered exhaust stack sampling location meets the qualification criteria provided in the ANSI/HPS N13.1-1999 standard for all planned fan operating configurations. This includes each combination of ACV fans with DVP exhausters. Further changes to the system configuration or operating conditions that are outside the qualified flow rates described in this report may require additional tests or analyses to determine compliance with the standard.
The Hanford Tank Waste Treatment and Immobilization Plant Effluent Management facility (EMF) stack monitor location was qualified using the LV-S1 scale model stack as a baseline, augmented by the LB-S1 and LV-S2 scale model stacks to address the Direct Feed Low Activity Waste Effluent Management Facility Vessel Vent Process (DVP) injection into the main Active Confinement Ventilation (ACV) system duct. As required by the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard, the scale models and its sampling locations were geometrically similar to the actual stack and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the product of the hydraulic diameter and mean velocity (DV) of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. Verification tests of the EMF stack was performed at normal operating conditions. The minimum 1/6 DV value, along with the maximum 6 DV value from the scale model testing determines the range of stack flow rates for which the full-scale stack may be operated and remain in compliance with the stack verification criterion. Based on the LV-S1 scale model test DV values, the corresponding stack flow rates for the EMF stack are as listed in Table S1. Table S1. Effluent Management Facility Stack Qualified Flow Range. Stack Parameter EM-1 Minimum Qualified Stack Flow (scfm) 781 Maximum Qualified Stack Flow (scfm) 53,432 The remaining criteria for the stack verification to be considered valid involve the flow angle and velocity uniformity results. First, the flow angle at the full-scale stack must be =20°. Second, the velocity uniformity at the full-scale stack must be =20% coefficient of variance (COV). Finally, the velocity uniformity results for the actual and scale model stack tests must agree within 5% COV. These criteria were met through the full-scale stack test at the EMF. Flow angle results were less than 5°; all flow angle results were within the =20° criterion. The velocity uniformity results for each test condition ranged between 2.2% COV and 4.3% COV, which were all within the range of the target % COV values from the scale model tests on the LV-S1, LB-S1, and LV S2 scale models. Based on these stack verification test results, the EMF filtered exhaust stack sampling location meets the qualification criteria provided in the ANSI/HPS N13.1-1999 standard for all fan operating configurations. This includes each combination of ACV fan with the DVP exhausters. Further changes to the system configuration or operating conditions that are outside the qualified flow rates described in this report may require additional tests or analyses to determine compliance with the standard.
The Waste Treatment Plant laboratory (LAB) facility stack monitor locations were qualified using scale model stacks to mitigate the risk of identifying that sampling locations do not meet the qualification criteria on the full-scale stack. As required by the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard, the scale model and its sampling location were geometrically similar to the actual stack, and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the product of the hydraulic diameter and mean velocity (DV) of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. Verification tests of the LAB stacks were performed at normal operating conditions. The minimum 1/6 DV value, along with the maximum 6 DV value from the scale model testing, determines the range of conditions for which the full-scale stack may be operated and remain in compliance with the stack verification criterion. A practical range for the full-scale stack qualification uses the average DV through 6 DV from the scale model tests to compute the corresponding flow rates. Table S1 lists the operating flow rates along with the average and maximum qualified stack flow rates for each of the LAB facility stacks. For each stack, the operating flow is below the maximum qualified stack flow, which means that the scale model test results are acceptable for stack qualification. The remaining criteria for the stack verification to be considered valid involve the flow angle and velocity uniformity results. First, the flow angle at the full-scale stack must be ≤20°. Second, the velocity uniformity at the full-scale stack must be ≤20% coefficient of variance (COV). Finally, the velocity uniformity results for the actual and scale model stack tests must agree within 5% COV. These criteria were met through the full-scale stack tests at the LAB facility. Flow angle results were primarily less than 10°, except for the LB-C2 Fan A results, which were an average of 13.7°; all flow angle results were within the ≤20° criterion. The velocity uniformity results for each test condition averaged between 1.5 and 4.1% COV, which were all within the range of the target percent coefficient of variation values from the scale model tests. Based on these stack verification test results, the three LAB filtered exhaust stack sampling locations meet the qualification criteria provided in the ANSI/HPS N13.1-1999 standard for all fan operating configurations. This includes single-fan as well as dual-fan operations for LB-C2, each of the dual-fan operating conditions for LB-S1, and each single-fan operating condition for LB-S2. Further changes to the system configuration or operating conditions that are outside the bounds described in this report may require additional tests or analyses to determine compliance with the standard.
The Waste Treatment Plant laboratory (LAB) facility stack monitor locations were qualified using scale model stacks to mitigate the risk of identifying that sampling locations do not meet the qualification criteria on the full-scale stack. As required by the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard, the scale model and its sampling location were geometrically similar to the actual stack and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the product of the hydraulic diameter and mean velocity (DV) of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. Verification tests of the LAB stacks were performed at normal operating conditions. The minimum 1/6 DV value, along with the maximum 6 DV value from the scale model testing determines the range of conditions for which the full-scale stack may be operated and remain in compliance with the stack verification criterion. Based on these DV values, the corresponding stack flow rates for each of the LAB stacks are 625 to 47,237 scfm for LB-C2, 1,704 to 103,131 scfm for LB-S1, and 467 to 18,088 scfm for LB-S2. The remaining criteria for the stack verification to be considered valid involve the flow angle and velocity uniformity results. First, the flow angle at the full-scale stack must be =20°. Second, the velocity uniformity at the full-scale stack must be =20% coefficient of variance (COV). Finally, the velocity uniformity results for the actual and scale model stack tests must agree within 5% COV. These criteria were met through the full-scale stack tests at the LAB facility. Flow angle results were primarily less than 10 degrees, except for the LB-C2 Fan A results, which were an average of 17.6 degrees; all flow angle results were within the =20° criterion. The velocity uniformity results for each test condition averaged between 1.5 and 3.5% COV, which were all within the range of the target %COV values from the scale model tests. Based on these stack verification test results, the three LAB filtered exhaust stack sampling locations meet the qualification criteria provided in the ANSI/HPS N13.1-1999 standard for all fan operating configurations. This includes single-fan as well as dual-fan operations for LB-C2, each of the dual-fan operating conditions for LB-S1, and each single-fan operating condition for LB-S2. Further changes to the system configuration or operating conditions that are outside the bounds described in this report may require additional tests or analyses to determine compliance with the standard.
The Hanford Tank Waste Treatment and Immobilization Plant low activity waste (LAW) facility stack monitor locations were qualified using scale model stacks to mitigate the risk of identifying that sampling locations do not meet the qualification criteria on the full-scale stack. As required by the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard, the scale model and its sampling location were geometrically similar to the actual stack and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the product of the hydraulic diameter and mean velocity (DV) of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. Verification tests of the LAW stacks were performed at normal operating conditions. The minimum 1/6 DV value, along with the maximum 6 DV value from the scale model testing determines the range of conditions for which the full-scale stack may be operated and remain in compliance with the stack verification criterion. Based on these DV values, the corresponding stack flow rates for each of the LAW stacks are 815–55,758 scfm for LV-S1, 980–112,078 scfm for LV-S2, 264–22,901 scfm for LV-S3, and 981–79,832 scfm for LV-C2. The remaining criteria for the stack verification to be considered valid involve the flow angle and velocity uniformity results. First, the flow angle at the full-scale stack must be =20°. Second, the velocity uniformity at the full-scale stack must be =20% coefficient of variance (COV). Finally, the velocity uniformity results for the actual and scale model stack tests must agree within 5% COV. These criteria were met through the full-scale stack tests at the LAW facility. Flow angle results were primarily less than 10°, except for one LV-S2 Fan A result, which was 13.2°; all flow angle results were within the =20° criterion. The velocity uniformity results for each test condition ranged between 1.5 COV and 9.2% COV, which were all within the range of the target % COV values from the scale model tests. Based on these stack verification test results, the four LAW filtered exhaust stack sampling locations meet the qualification criteria provided in the ANSI/HPS N13.1-1999 standard for all fan operating configurations. This includes single-fan operating conditions for LV-S1 and LV-S2, dual-fan operations for LV-S3 at both the continuous air monitor and record sampler locations, and both the single-fan as well as the dual-fan operations for LV-C2. Further changes to the system configuration or operating conditions that are outside the bounds described in this report may require additional tests or analyses to determine compliance with the standard.
The Hanford Tank Waste Treatment and Immobilization Plant Low Activity Waste (LAW) facility stack monitor locations were qualified using scale model stacks to mitigate the risk of discovering that sampling locations do not meet the qualification criteria on the full-scale stacks. As required by the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard, the scale model and its sampling location were geometrically similar to the actual stack and the Reynolds numbers for both the actual and model stacks were >10,000. An additional criterion is that the product of the hydraulic diameter and mean velocity (DV) of the full-scale stack must be between 1/6 DV and 6 DV of the scale model stack tests. Verification tests of the LAW stacks were performed at normal operating conditions. The minimum 1/6 DV value, along with the maximum 6 DV value from the scale model testing, determines the range of stack flow rates for which the full-scale stack may be operated and remain in compliance with the stack verification criterion. For this analysis, the range of qualified flow rates listed is conservatively based on the average DV through 6 DV for LV-S1, LV-S2, and LV-C2, and 1/3 DV to 3 DV for LV-S3. Table S1 lists the operating flow rates along with the conservative lower and upper qualified stack flow rates for each of the LAW facility stacks. For each stack, the operating flow is below the upper qualified stack.
The Stacked HYBATS (Hybrid Actuation/Transduction system) demonstrates significantly enhanced electromechanical performance by using the cooperative contributions of the electromechanical responses of multilayer, stacked negative strain components and positive strain components. Both experimental and theoretical studies indicate that, for Stacked HYBATS, the displacement is over three times that of a same-sized conventional flextensional actuator/transducer. The coupled resonance mode between positive strain and negative strain components of Stacked HYBATS is much stronger than the resonance of a single element actuation only when the effective lengths of the two kinds of elements match each other. Compared with the previously invented hybrid actuation system (HYBAS), the multilayer Stacked HYBATS can be designed to provide high mechanical load capability, low voltage driving, and a highly effective piezoelectric constant. The negative strain component will contract, and the positive strain component will expand in the length directions when an electric field is applied on the device. The interaction between the two elements makes an enhanced motion along the Z direction for Stacked-HYBATS. In order to dominate the dynamic length of Stacked-HYBATS by the negative strain component, the area of the cross-section for the negative strain component will be much larger than the total cross-section areas of the two positive strain components. The transverse strain is negative and longitudinal strain positive in inorganic materials, such as ceramics/single crystals. Different piezoelectric multilayer stack configurations can make a piezoelectric ceramic/single-crystal multilayer stack exhibit negative strain or positive strain at a certain direction without increasing the applied voltage. The difference of this innovation from the HYBAS is that all the elements can be made from one-of-a-kind materials. Stacked HYBATS can provide an extremely effective piezoelectric constant at both resonance and off resonance frequencies. The effective piezoelectric constant can be alternated by varying the size of each component, the degree of the pre-curvature of the positive strain components, the thickness of each layer in the multilayer stacks, and the piezoelectric constant of the material used. Because all of the elements are piezoelectric components, Stacked HYBATS can serve as projector and receiver for underwater detection. The performance of this innovation can be enhanced by improving the piezoelectric properties.
Hydrogen, a valuable commodity gas, is increasingly recognized as an important fuel and energy storage pathway of the future. This project aims to develop an innovative solid oxide based electrolysis cell and stack technology with ultra-high steam electrolysis current (>3A/cm 2 ) for potentially ultra-low-cost, highly efficient hydrogen production from diverse renewable sources. In this project, solid oxide based high power density cells (HiPoD cells) were developed. Those cells demonstrated capability of operating at ultra-high electrolysis current density of 6 A/cm 2 at 1.67V. During a long term steady state electrolysis test, a HiPoD cell was operated for more than 1000 hours at 3 A/cm 2 with a low degradation rate of 1.8% per 1000 hours. A 20-cell electrolysis stack was built using HiPoD cells and an ultra-compact, low-cost stack design platform. This stack was used to explore the boundaries of high current density electrolysis operation and achieved an incredible stack current density of 3 A/cm 2 with an average cell voltage of only 1.493 V. The stack was further operated in steady-state electrolysis at 2 A/cm 2 for more than 1000 hours with an overall degradation of 0.57% per 1000 hours. With an improved understanding of electrolysis operation at ultra-high current density, a new compact stack architecture (CSA) design with scalability up to 55 kW (or 38 kg H 2 per day) was tested. A number of 45-cell CSA stack was built and demonstrated 10 kW and 245 g/hr hydrogen production at 1.8 A/cm 2 electrolysis current density. In addition to cell and stack development, a preliminary system design was developed by integrating the inputs from electrochemistry, cell/stack performance data, and system level implications of configuration and operational parameters. A module design was created based on a circular array of six stacks surrounded in a cool pressure vessel. Further architectural and controls strategies such as stack power control and instrumentation were determined through the development of the module. A comprehensive techno-economic study of an ultra-high current density SOEC system integrated with renewable energy sources has been conducted. To determine the estimated cost of hydrogen for the system, the H2A Current Distributed Hydrogen Production Model version 3.101 was applied. Annual system production cases at both commercial and industrial electricity rates as per the H2A model was analyzed. The option of meeting DOE 2020 Advanced Electrolysis Technologies targets were discussed. Feedstock electricity represents the bulk of projected hydrogen cost with either electricity rate. At an annual production volume of 250 units, H2A hydrogen cost of $2.3/kg can be achieved at electricity cost around 3.5¢/kWh.
Computational fluid dynamics (CFD) modeling was used to help evaluate modifications to a radiological effluent stack and assist with establishing a stack sampling location that met the mixing criteria for qualification. Requirements for stack sampling location are listed in the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-2021 standard. Modeling was performed to help develop a suitable design for increasing building ventilation for the radiological effluent stack. The ANSI/HPS N13.1-2021 criteria for the air monitoring probe location are that the coefficient of variation of velocity uniformity, gaseous tracer uniformity, and particulate tracer uniformity must be less than or equal to 20%. Furthermore, no point in the sampling location may have a gaseous tracer concentration that varies from the mean concentration by more than 30%. Additionally, the flow angle at the sampling location must not be more than 20 degrees. The ANSI/HPS N13.1-2021 standard allows for models (physical or computational) to be employed to perform the full suite of qualification tests, followed by a more limited set of verification tests on the actual stack to qualify the stack sampling location. Here, a series of computational model simulations were employed to evaluate the stack qualification criteria. Significant time and re-source savings are achieved using CFD modeling. CFD modeling demonstrated that the stack meets the criteria at the sample probe location. Verification tests were performed on the modified stack to measure the velocity uniformity and flow angle at the stack sampling location, and results demonstrated that the CFD model results may be used to support the qualification of the stack sampling location.
An improved design concept for direct methanol fuel cells makes it possible to construct fuel-cell stacks that can weigh as little as one-third as much as do conventional bipolar fuel-cell stacks of equal power. The structural-support components of the improved cells and stacks can be made of relatively inexpensive plastics. Moreover, in comparison with conventional bipolar fuel-cell stacks, the improved fuel-cell stacks can be assembled, disassembled, and diagnosed for malfunctions more easily. These improvements are expected to bring portable direct methanol fuel cells and stacks closer to commercialization. In a conventional bipolar fuel-cell stack, the cells are interspersed with bipolar plates (also called biplates), which are structural components that serve to interconnect the cells and distribute the reactants (methanol and air). The cells and biplates are sandwiched between metal end plates. Usually, the stack is held together under pressure by tie rods that clamp the end plates. The bipolar stack configuration offers the advantage of very low internal electrical resistance. However, when the power output of a stack is only a few watts, the very low internal resistance of a bipolar stack is not absolutely necessary for keeping the internal power loss acceptably low.
Here, in this paper, we present results on performance characterization of solid oxide fuel cell stacks at elevated pressures up to 6 bar a . Stacks are designed and built by Ceres Power, Ltd., and are rated at 1- and 5- kW e . Fuel streams include H 2 / N 2 mixtures, synthetic natural-gas reformate, and simulated anode tail-gas recycle. Elevated operating pressure serves to increase stack electrochemical performance, with the most-pronounced gains found up to 4 bar a . Pressurized operation reduces the extent of methane conversion, promoting more-uniform internal reforming and cooling within the stack. Such cooling is critical at higher-current conditions. A previously developed one dimensional computational stack model is used to provide insight into stack operation. Pressurization is found to slightly increase internal thermal gradients, while promoting more-uniform reactant-concentration profiles across the cell, reducing the likelihood of local fuel starvation. The high fuel dilution brought by anode recycle can modestly decrease stack performance; however, this decrease is recovered through elevated-pressure operation at 3 bar a . Anode recycle further promotes compositional uniformity across the cell. These results reflect that pressurized operation can promote stack performance, while potentially promoting long-term stack durability through uniformity in stack environmental conditions.
This report summarizes the work performed for the U. S. Department of Energy/National Energy Technology Laboratory (DOE/NETL) under Cooperative Agreement DE-FE0026211 entitled “Innovative, Versatile and Cost-Effective Solid Oxide Fuel Cell Stack Concept”. The overall objective of this project was to develop and evaluate a solid oxide fuel cell (SOFC) stack configuration based on a novel prime-surface interconnect design for a broad range of power generation applications. The prime-surface is a one-piece metallic interconnect that incorporates both fuel and oxidant flow fields with peaks on one side of the interconnect serving as flow channels (valleys) on the other side. (One example is the egg-carton shaped interconnect design.) This stack technology has several attractive features including reduced stack weight and volume, decreased performance losses in stacking, improved sealing, versatility in incorporation of different types of cell construction (thin-film cells or sintered cells) and flexibility in gas flow configuration (cross-flow, co-flow or counter-flow). These features lead to lower cost, better performance, and enhanced reliability for the stack. The R&D work of this project focused on demonstrating fabrication, operability and cost effectiveness of the stack design and was conducted by University of California, San Diego (UCSD) in conjunction with OxEon Energy (OxEon). The key technical activities of this project involved prime-surface interconnect design and fabrication development; supported thin-film cell structure development; stack development; stack operation demonstration; and stack cost assessment. The results of these activities are summarized in this report.
Stacking interactions are a recurring motif in supramolecular chemistry and biochemistry, where a persistent theme is a preference for parallel-displaced aromatic rings rather than face-to-face π-stacking. This is usually explained in terms of quadrupole–quadrupole interactions between the arene moieties but that interpretation is inconsistent with accurate calculations, which reveal that the quadrupolar picture is qualitatively wrong. At typical π-stacking distances, quadrupolar electrostatics may differ in sign from an exact calculation based on charge densities of the interacting arenes. We apply symmetry-adapted perturbation theory to dimers composed of substituted benzene and various aromatic heterocycles, which display a wide range of electrostatic interactions, and we investigate the interplay of Pauli repulsion, dispersion, and electrostatics as it pertains to parallel-displaced π-stacking. Profiles of energy components along cofacial slip-stacking coordinates support a prominent role for the “van der Waals model” (dispersion in competition with Pauli repulsion), even for polar monomers where electrostatic interactions are significant. While electrostatic interactions are necessary to explain the optimal face-to-face π-stacking distance and to account for the relative orientation of one polar arene with respect to another, we find no evidence to support continued invocation of quadrupolar electrostatics as a basis for π-stacking. Our results suggest that a driving force for offset-stacking exists even in the absence of electrostatic interactions. Consequently, tuning electrostatics via functionalization does not guarantee that slip-stacking can be avoided. This has implications for rational design of soft materials and other supramolecular architectures.