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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Optimization and Prediction of Spectral Response of Metasurfaces Using Artificial Intelligence

Hot-electron generation has been a topic of intense research for decades for numerous applications ranging from photodetection and photochemistry to biosensing. Recently, the technique of hot-electron generation using non-radiative decay of surface plasmons excited by metallic nanoantennas, or meta-atoms, in a metasurface has attracted attention. These metasurfaces can be designed with thicknesses on the order of the hot-electron diffusion length. The plasmonic resonances of these ultrathin metasurfaces can be tailored by changing the shape and size of the meta-atoms. One of the fundamental mechanisms leading to generation of hot-electrons in such systems is optical absorption, therefore, optimization of absorption is a key step in enhancing the performance of any metasurface based hot-electron device. Here we utilized an artificial intelligence-based approach, the genetic algorithm, to optimize absorption spectra of plasmonic metasurfaces. Using genetic algorithm optimization strategies, we designed a polarization insensitive plasmonic metasurface with 90% absorption at 1550 nm that does not require an optically thick ground plane. We fabricated and optically characterized the metasurface and our experimental results agree with simulations. Finally, we present a convolutional neural network that can predict the absorption spectra of metasurfaces never seen by the network, thereby eliminating the need for computationally expensive simulations. Our results suggest a new direction for optimizing hot-electron based photodetectors and sensors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

A Statistical Analysis of the Economic Drivers of Battery Energy Storage in Commercial Buildings: Preprint

There is significant interest in using battery energy storage systems (BESS) to reduce peak demand charges, and therefore the life cycle cost of electricity, in commercial buildings. This paper explores the drivers of economic viability of BESS in commercial buildings through statistical analysis. A sample population of buildings was generated, a techno-economic optimization model was used to size and dispatch the BESS, and the resulting optimal BESS sizes were analyzed for relevant predictor variables. Explanatory regression analyses were used to demonstrate that peak demand charges are the most significant predictor of an economically viable battery, and that the shape of the load profile is the most significant predictor of the size of the battery.

25 ENERGY STORAGE↗
DOE OSTI2017

Reliable Thermoelectric Module Design under Opposing Requirements from Structural and Thermoelectric Considerations

Structural reliability of thermoelectric generation (TEG) systems still remains an issue especially for applications such as large scale industrial or automobile exhaust heat recovery where a TEG system is subject to dynamic loads and thermal cycling. Traditional thermoelectric (TE) system design and optimization techniques, focused on performance alone, could result in designs that may fail during operation as the geometric requirements for optimal performance (especially the power) are often in conflict with the requirements for mechanical reliability. This study focused on reducing the thermomechanical stresses in a TEG system without compromising the optimized system performance. Finite element simulations were carried out to study the effect of TE element (leg) geometry such as the leg length and cross-sectional shape under constrained material volume requirements. Results indicated that the element length has a major influence on the element stresses whereas the regular cross-sectional shapes have minor influence. Additionally, the impact of TE element stresses on the mechanical reliability is evaluated with the brittle material failure theory based on Weibull analysis. An alternate couple configuration that relies on the industry practice of redundant element design is investigated. Results showed that the alternate configuration considerably reduced the TE element and metallization stresses thereby enhancing the structural reliability with little trade-off in the optimized performance. The proposed alternate configuration could serve as a potential design modification for improving the reliability of systems optimized for thermoelectric performance.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Data-driven Minimum Entropy Control for Stochastic Nonlinear Systems using the Cumulant-Generating Function

Here, we present a novel minimum entropy control algorithm for a class of stochastic nonlinear systems subjected to non-Gaussian noises. The entropy control can be considered as an optimization problem for the system randomness attenuation, but the mean value has to be considered separately. To overcome this disadvantage, a new representation of the system stochastic properties was given using the cumulant-generating function based on the moment-generating function, in which the mean value and the entropy was reflected by the shape of the cumulant-generating function. Based on the samples of the system output and control input, a time-variant linear model was identified, and the minimum entropy optimization was transformed to system stabilization. Then, an optimal control strategy was developed to achieve the randomness attenuation, and the boundedness of the controlled system output was analyzed. The effectiveness of the presented control algorithm was demonstrated by a numerical example. In this paper, a data-driven minimum entropy design is presented without pre-knowledge of the system model; entropy optimization is achieved by the system stabilization approach in which the stochastic distribution control and minimum entropy are unified using the same identified structure; and a potential framework is obtained since all the existing system stabilization methods can be adopted to achieve the minimum entropy objective.

42 ENGINEERING↗
DOE OSTI2016

Targeted Optimization of Quasi-Symmetric Stellarators

The proposed research focuses on targeted areas of plasma physics dedicated to improving the stellarator concept. Research was pursued in the technical areas of edge/divertor physics in 3D configurations, magnetic island physics in stellarators, the role of 3D shaping on microinstabilities and turbulent transport and energetic ion confinement in stellarators.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Development and optimization of SPECT gated blood pool cluster analysis for the prediction of CRT outcome

Purpose: Phase analysis of single photon emission computed tomography (SPECT) radionuclide angiography (RNA) has been investigated for its potential to predict the outcome of cardiac resynchronization therapy (CRT). However, phase analysis may be limited in its potential at predicting CRT outcome as valuable information may be lost by assuming that time-activity curves (TAC) follow a simple sinusoidal shape. A new method, cluster analysis, is proposed which directly evaluates the TACs and may lead to a better understanding of dyssynchrony patterns and CRT outcome. Cluster analysis algorithms were developed and optimized to maximize their ability to predict CRT response. Methods: About 49 patients (N = 27 ischemic etiology) received a SPECT RNA scan as well as positron emission tomography (PET) perfusion and viability scans prior to undergoing CRT. A semiautomated algorithm sampled the left ventricle wall to produce 568 TACs from SPECT RNA data. The TACs were then subjected to two different cluster analysis techniques, K-means, and normal average, where several input metrics were also varied to determine the optimal settings for the prediction of CRT outcome. Each TAC was assigned to a cluster group based on the comparison criteria and global and segmental cluster size and scores were used as measures of dyssynchrony and used to predict response to CRT. A repeated random twofold cross-validation technique was used to train and validate the cluster algorithm. Receiver operating characteristic (ROC) analysis was used to calculate the area under the curve (AUC) and compare results to those obtained for SPECT RNA phase analysis and PET scar size analysis methods. Results: Using the normal average cluster analysis approach, the septal wall produced statistically significant results for predicting CRT results in the ischemic population (ROC AUC = 0.73;p < 0.05 vs. equal chance ROC AUC = 0.50) with an optimal operating point of 71% sensitivity and 60% specificity. Cluster analysis results were similar to SPECT RNA phase analysis (ROC AUC = 0.78, p = 0.73 vs cluster AUC; sensitivity/specificity = 59%/89%) and PET scar size analysis (ROC AUC = 0.73, p = 1.0 vs cluster AUC; sensitivity/specificity = 76%/67%). Conclusions: A SPECT RNA cluster analysis algorithm was developed for the prediction of CRT outcome. Cluster analysis results produced results equivalent to those obtained from Fourier and scar analysis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

Optimization of laser-driven cylindrical implosions on the OMEGA laser

Laser-driven cylindrical implosions were conducted on the OMEGA laser as part of the laser-driven mini-MagLIF (Magnetized Liner Inertial Fusion) Campaign. Gated x-ray images were analyzed to infer shell trajectories and study the energy coupling in these implosions. Two-dimensional and three-dimensional HYDRA simulations were performed and post-processed to produce synthetic x-ray self-emission images for comparison. An analysis technique, which could be applied to both experimental and simulated x-ray images, was developed to characterize the shape and uniformity of the implosion. The analysis leads to a measurement of the average implosion velocity and axial implosion length, which can then be used to optimize the beam pointing and energy balance for future experiments. Discrepancies between simulation results and experiments allude to important physical processes that are not accounted for in the simulations. In 2-D simulations, the laser beam’s azimuthal angle of incidence is not included because the $\phi$-direction is not simulated, thus energy absorption is over-predicted. The 3-D simulation results are more consistent with the experiments, but the simulations do not include a calculation of crossbeam energy transfer or non-local thermal transport, which affect the energy coupled to the implosion. Finally, by appropriately adjusting the simulated energy balance and flux limit, the simulations can accurately model the experiments, which have achieved uniform implosions over a 700-μm-long region at velocities of approximately 200 km=s.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Inductively Driven, 3D Liner Compression of a Magnetized Plasma to Megabar Energy Densities

To take advantage of the smaller scale, higher density regime of fusion an efficient method for achieving the compressional heating required to reach fusion gain conditions must be found. What is proposed is a more flexible metallic liner compression scheme that minimizes the kinetic energy required to reach fusion. It is believed that it is possible to accomplish this at sub-megajoule energies. This however will require operation at very small scale. To have a realistic hope of inexpensive, repetitive operation, it is essential to have the liner kinetic energy under a megajoule which allows for the survivability of the vacuum and power systems. At small scale the implosion speed must be reasonably fast to maintain the magnetized plasma (FRC) equilibrium during compression. For limited liner kinetic energy, it becomes clear that the thinnest liner imploded to the smallest radius consistent with the requirements for FRC equilibrium lifetime is desired. The proposed work is directed toward accomplishing this goal. Typically an axial (Z) current is employed for liner compression. There are however several advantages to using a θ-pinch coil. With the θ-pinch the liner currents are inductively driven which greatly simplifies the apparatus and vacuum system, and avoids difficulties with the post implosion vacuum integrity. With fractional flux leakage, the foil liner automatically provides for the seed axial compression field. To achieve it with optimal switching techniques, and at an accelerated pace however will require additional funding. This extra expense is well justified as the compression technique that will be enabled by this funding is unique in the ability to implode individual segments of the liner at different times. This is highly advantageous as the liner can be imploded in a manner that maximizes the energy transfer to the FRC. Production of shaped liner implosions for additional axial compression can thus be readily accomplished with the modified power modules. The additional energy and switching capability proposed will thus provide for optimal utilization of the liner energy. The following tasks were outlined for the three year effort: (1) Design and assemble the foil liner compression test structure and chamber including the compression bank and test foils [Year 1]. (2) Perform foil liner compression experiments and obtain performance data over a range on liner dimensions and bank parameters [Year 2]. (3) Carry out compression experiments of the FRC plasma to Megagauss fields and measure key fusion parameters [Year 3]. (4) Develop numerical codes and analyze experimental results, and determine the physics and scaling for future work [Year 1-3]. The principle task of the project was to design and assemble the foil liner FRC formation chamber, the full compression test structure and chamber including the compression bank. This task was completed successfully. The second task was to test foils in the test facility constructed in year one and characterize the performance obtained from liner compression. These experimental measurements were then compared with analytical predictions, and numerical code results. The liner testing was completed and compared with both the analytical results as well as the code work performed with the 3D structural dynamics package of ANSYS Metaphysics®. This code is capable of modeling the dynamic behavior of materials well into the non-linear regime (e.g. a bullet hit plate glass). The liner dynamic behavior was found to be remarkably close to that predicted by the 3D structural dynamics results. Incorporating a code that can also include the magnetics and plasma physics has also made significant progress at the UW. The remaining test bed construction and assembly task is was completed, and the FRC formation and merging experiments were carried out as planned. The liner compression of the FRC to Megagauss fields was not performed due to not obtaining a sufficiently long lived FRC during the final year of the grant. Modifications planned to correct this deficiency included a larger FRC source as well as a much larger liner driver energy storage system. Due to discontinuation of the grant neither of these improvements were carried out.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

WE-AB-209-09: Optimization of Rotational Arc Station Parameter Optimized Radiation Therapy

Purpose: To develop a fast optimization method for station parameter optimized radiation therapy (SPORT) and show that SPORT is capable of improving VMAT in both plan quality and delivery efficiency. Methods: The angular space from 0° to 360° was divided into 180 station points (SPs). A candidate aperture was assigned to each of the SPs based on the calculation results using a column generation algorithm. The weights of the apertures were then obtained by optimizing the objective function using a state-of-the-art GPU based Proximal Operator Graph Solver (POGS) within seconds. Apertures with zero or low weight were thrown out. To avoid being trapped in a local minimum, a stochastic gradient descent method was employed which also greatly increased the convergence rate of the objective function. The above procedure repeated until the plan could not be improved any further. A weighting factor associated with the total plan MU also indirectly controlled the complexities of aperture shapes. The number of apertures for VMAT and SPORT was confined to 180. The SPORT allowed the coexistence of multiple apertures in a single SP. The optimization technique was assessed by using three clinical cases (prostate, H&N and brain). Results: Marked dosimetric quality improvement was demonstrated in the SPORT plans for all three studied cases. Prostate case: the volume of the 50% prescription dose was decreased by 22% for the rectum. H&N case: SPORT improved the mean dose for the left and right parotids by 15% each. Brain case: the doses to the eyes, chiasm and inner ears were all improved. SPORT shortened the treatment time by ∼1 min for the prostate case, ∼0.5 min for brain case, and ∼0.2 min for the H&N case. Conclusion: The superior dosimetric quality and delivery efficiency presented here indicates that SPORT is an intriguing alternative treatment modality.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Pure quark and gluon observables in collinear drop

We construct a class of pure quark and gluon observables by using the collinear drop grooming technique. The construction is based on linear combinations of multiple cumulative distributions of the jet mass in collinear drop, whose specific weights are fully predicted perturbatively. This yields observables which obtain their values purely from quarks (or purely from gluons) in a wide region of phase space. We demonstrate this by showing that these observables are effective in two phase space regions, one dominated by perturbative resummation and one dominated by nonperturbative effects. The nonperturbative effects are included using shape functions which only appear as a common factor in the linear combinations constructed. We test this construction using a numerical analysis with next-to-leading logarithmic resummation and various shape function models, as well as analyzing these observables with PYTHIA and VINCIA. Choices for the collinear drop parameters are optimized for experimental use.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

A Weak Galerkin Method for the Reissner–Mindlin Plate in Primary Form

We developed a new finite element method for the Reissner–Mindlin equations in its primary form by using the weak Galerkin approach. Like other weak Galerkin finite element methods, this one is highly flexible and robust by allowing the use of discontinuous approximating functions on arbitrary shape of polygons and, at the same time, is parameter independent on its stability and convergence. Furthermore, error estimates of optimal order in mesh size h are established for the corresponding weak Galerkin approximations. Numerical experiments are conducted for verifying the convergence theory, as well as suggesting some superconvergence and a uniform convergence of the method with respect to the plate thickness.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Integrated floating wind farm layout design and mooring system optimization to increase annual energy production

As we cluster wind turbines in wind farms to gain energy from sites with high wind speeds, wake losses occur within the wind farm. Wake loss is a term used to describe the lower energy production of a downwind turbine that is totally or partially in the wake of an upwind turbine. To decrease wake losses inside the wind farm, the wind farm’s layout is optimized. However, a variety of factors constrain the wind farm layout optimization, such as the size of the lease area relative to the number of turbines to be placed, or the shape of the lease area. Therefore, many wind farms end up with a regular grid layout, such as the Horns Rev 1 wind farm in the North Sea. The ability of a floating offshore wind turbine (FOWT) to change its position based on the wind direction and its mooring system design presents an opportunity to further decrease wake losses in floating wind farms. In this work, we integrate the design of the FOWT mooring systems with the floating wind farm layout design with the goal of increasing the farm’s annual energy production. We use the Horns Rev 1 wind farm as a case study to demonstrate our method. The results show that allowing the FOWT to relocate can decrease wake losses up to 18%. Moreover, the newly developed mooring systems are less stiff and therefore allow larger motion of the FOWT; hence, the material cost of the mooring system decreases by an estimated 17%.

17 WIND ENERGY↗
DOE OSTI2018

A Flexible-blocking Based Approach for Performance Tuning of Matrix Multiplication Routines for Large Matrices with Edge Cases

Efficient and scalable matrix operations are being highly demanding in the recent era of Machine Learning, Deep Learning, and Big Data Analytics. The two commonly used matrix-matrix operations in the Basic Linear Algebra Subprograms (BLAS) specification are General Matrix-Matrix multiplication (GEMM) and Symmetric Rank-k update (SYRK). The SYRK routine is a specialization of the GEMM routine, where half of the multiplications are skipped as the resultant matrix is known to be symmetric. Fortunately, several linear algebra libraries implement these BLAS routines quite efficiently. The libraries usually partition the input matrices into blocks and place them in processor caches, thus improving performance by leveraging the caches. However, the contemporary libraries are highly optimized for squarish matrices, but the performance degrades significantly for the matrices with edge case (strictly thin or strictly fat shapes) in the multicore machine. The primary reason is that the current state-of-the-art libraries make fixed block shapes based on a processor architecture, and do not consider the shape of the input matrices. In this paper, we propose a new blocking approach, we name it Flexible-blocking, to mitigate the scalability issues. In contrast to the contemporary libraries, our approach formulates the blocks of the input matrices based on the shapes of the matrices as well as the number of threads used in the implementation. Our proposed technique shows noticeable performance improvement on multicore shared-memory machines for the edge case matrices.

Hossain, Md Mosharaf↗
DOE OSTI2014

MO-C-17A-06: Online Adaptive Re-Planning to Account for Independent Motions Between Multiple Targets During Radiotherapy of Lung Cancer

Purpose: To quantify interfractional independent motions between multiple targets in radiotherapy (RT) of lung cancer, and to study the dosimetric benefits of an online adaptive replanning method to account for these variations. Methods: Ninety five diagnostic-quality daily CTs acquired for 9 lung cancer patients treated with IGRT using an in-room CT (CTVision, Siemens) were analyzed. On each daily CT set, contours of the targets (GTV, CTV, or involved nodes) and organs at risk were generated by populating the planning contours using an auto-segmentation tool (ABAS, Elekta) with manual editing. For each patient, an IMRT plan was generated based on the planning CT with a prescription dose of 60 Gy in 2Gy fractions. Three plans were generated and compared for each daily CT set: an IGRT (repositioning) plan by copying the original plan with the required shifts, an online adaptive plan by rapidly modifying the aperture shapes and segment weights of the original plan to conform to the daily anatomy, and a new fully re-optimized plan based on the daily CT using a planning system (Panther, Prowess). Results: The daily deviations of the distance between centers of masses of the targets from the plans varied daily from -10 to 8 mm with an average −0.9±4.1 mm (one standard deviation). The average CTV V100 are 99.0±0.7%, 97.9±2.8%, 99.0±0.6%, and 99.1±0.6%, and the lung V20 Gy 928±332 cc, 944±315 cc, 917±300 cc, and 891±295 cc for the original, repositioning, adaptive, and re-optimized plans, respectively. Wilcoxon signed-rank tests show that the adaptive plans are statistically significantly better than the repositioning plans and comparable with the reoptimized plans. Conclusion: There exist unpredictable, interfractional, relative volume changes and independent motions between multiple targets during lung cancer RT which cannot be accounted for by the current IGRT repositioning but can be corrected by the online adaptive replanning method.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Impact of the LiPF6 Concentration on the Interfacial Charge Transfer and Fast-charging Capabilities of Lithium-Ion Batteries

Fast-charging lithium-ion batteries (LIB) demand optimized electrolyte formulations to balance ionic conductivity, viscosity, and interfacial charge transfer kinetics. This study examines how LiPF 6 concentration shapes solvation structure, desolvation energy, charge transfer activation energy, and solid electrolyte interphase (SEI) properties, which are critical for fast-charging performance. Using Raman spectroscopy, electrochemical cycling, X-ray photoelectron spectroscopy, and atomistic modeling, we analyze how varying LiPF 6 concentrations impact interfacial and bulk transport properties. Our findings show that increasing LiPF 6 concentration alters lithium solvation structures, reduces desolvation energy, and accelerates charge transfer at the electrode interface. Higher concentrations lower the activation energy for charge transfer and suppress excessive SEI growth, improving interfacial kinetics. However, concentrations above a certain threshold increase viscosity and reduce ionic conductivity, limiting transport efficiency. These results offer insights into electrolyte solvation and interfacial charge transfer mechanisms, providing guidelines for designing next-generation fast-charging LIB electrolytes with enhanced efficiency, stability, and longevity.

Son, Seoung-Bum [Argonne National Laboratory (ANL)↗
DOE OSTI2016

HERUS: A CO ATLAS FROM SPIRE SPECTROSCOPY OF LOCAL ULIRGs

We present the Herschel SPIRE Fourier Transform Spectroscopy (FTS) atlas for a complete flux-limited sample of local ultraluminous infrared galaxies (ULIRGs) as part of the HERschel Ultra Luminous InfraRed Galaxy Survey (HERUS). The data reduction is described in detail and was optimized for faint FTS sources ,with particular care being taken for the subtraction of the background, which dominates the continuum shape of the spectra. To improve the final spectra, special treatment in the data reduction has been given to any observation suffering from artifacts in the data caused by anomalous instrumental effects. Complete spectra are shown covering 200–671 μ m, with photometry in the SPIRE bands at 250, 350, and 500 μ m. The spectra include near complete CO ladders for over half of our sample, as well as fine structure lines from [C i] 370 μ m, [C i] 609 μ m, and [N ii] 205 μ m. We also detect H{sub 2}O lines in several objects. We construct CO spectral line energy distributions (SLEDs) for the sample, and compare their slopes with the far-infrared (FIR) colors and luminosities. We show that the CO SLEDs of ULIRGs can be broadly grouped into three classes based on their excitation. We find that the mid- J (5 < J < 8) lines are better correlated with the total FIR luminosity, suggesting that the warm gas component is closely linked to recent star formation. The higher J transitions do not linearly correlate with the FIR luminosity, consistent with them originating in hotter, denser gas that is unconnected to the current star formation. We conclude that in most cases more than one temperature component is required to model the CO SLEDs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

The relationship between gene traits and transcription in soil microbial communities varies by environmental stimulus

Codon and nucleotide frequencies are known to relate to the rate of gene transcription, yet how these traits shape transcriptional profiles of soil microbial communities remains unclear. Here we test the prediction that functional genes with high codon optimization and energetically lower cost nucleotides (i.e., nucleotides requiring less adenosine triphosphate (ATP) for synthesis) have higher transcriptional expression in a soil microbial community. In laboratory incubations, we subjected an agricultural soil to two separate short-term environmental changes: labile carbon (glucose) addition or a sudden 30-min increase in temperature from 20 °C to 60 °C. Using the total genomic codon frequencies to predict preferred codon usage for each taxon, we then estimated codon optimization for each transcript. On the community level, we found a higher average level of codon optimization after the addition of glucose. Synonymous nucleotide composition in the transcript pool also shifted towards energetically cheaper nucleotides, favoring uracil (U) over adenine (A) and cytosine (C) over guanine (G). Similarly, we found that encoded amino acid usage shifted towards energetically cheaper amino acids in response to labile carbon. In contrast, in communities responding to heat shock, there were no significant differences in the averaged gene traits of expressed transcripts. We used metagenome-assembled-genomes to further examine the ability of gene traits to predict transcriptional responses within and between taxa. We found that traits of individual genes could not reliably predict the level of transcription of a gene within or between taxa—highlighting the limits of this approach. However, we did find that when traits were averaged across several related genes, codon optimization was able to predict levels of transcription in metabolic pathways associated with growth and nutrient uptake in response to glucose. Similar relationships were not observed in response to heat, or for functions associated with stress—such as genes associated with sporulation or heat shock. These results demonstrate that gene traits, such as codon usage, nucleotide selection, and amino acid selection, relate to the transcriptional expression of genes in soil microbial communities and suggests that these relationships may be dependent on both gene function and the specific type of environmental stimuli.

Biological and medical sciences↗
DOE OSTI2024

Development of a Chemistry-Based Isotherm Model and Techno-Economic Optimization of a Moving Bed Process for CO2 Capture Using a Functionalized Metal-Organic Framework

Amine-appended metal-organic frameworks of the class Mg2(dobpdc) are promising candidates for efficient carbon capture in part due to their step-shaped CO2 adsorption behavior. However, the existing isotherm models are lacking as they are unable to capture the complicated chemisorption mechanisms which are still not well known for these materials. Here, a chemistry-based isotherm model is developed and fit to experimental CO2 adsorption data for dmpn-Mg2(dobpdc). Reactions for a cooperative adsorption mechanism are proposed, and the reaction pathway is optimally selected. The chemistry-based model shows an improvement in prediction by a factor of 6 when compared to a recent isotherm model in literature. A plant-wide model is developed for a moving bed based adsorber/desorber and techno-economic optimization is performed. For likely values of price and lifespan, the moving bed process gives a significant improvement in economics when compared to a fixed bed contactor process and a traditional MEA capture system.

carbon capture↗