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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Green's Function Model Intercomparison Project (GFMIP) Protocol

The atmospheric Green's function method is a technique for modeling the response of the atmosphere to changes in the spatial field of surface temperature. While early studies applied this method to changes in atmospheric circulation, it has also become an important tool to understand changes in radiative feedbacks due to evolving patterns of warming, a phenomenon called the “pattern effect.” To better study this method, this paper presents a protocol for creating atmospheric Green's functions to serve as the basis for a model intercomparison project, GFMIP. The protocol has been developed using a series of sensitivity tests performed with the HadAM3 atmosphere-only general circulation model, along with existing and new simulations from other models. Our preliminary results have uncovered nonlinearities in the response of the atmosphere to surface temperature changes, including an asymmetrical response to warming versus cooling patch perturbations, and a change in the dependence of the response on the magnitude and size of the patches. These nonlinearities suggest that the pattern effect may depend on the heterogeneity of warming as well as its location. These experiments have also revealed tradeoffs in experimental design between patch size, perturbation strength, and the length of control and patch simulations. The protocol chosen on the basis of these experiments balances scientific utility with the simulation time and setup required by the Green's function approach. Running these simulations will further our understanding of many aspects of atmospheric response, from the pattern effect and radiative feedbacks to changes in circulation, cloudiness, and precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Expression Patterns of Energy-Related Genes in Single Cells Uncover Key Isoforms and Enzymes That Gain Priority Under Nanoparticle-Induced Stress

Cellular responses to nanoparticles (NPs) have been largely studied in cell populations, providing averaged values that often misrepresent the true molecular processes that occur in the individual cell. To understand how a cell redistributes limited molecular resources to achieve optimal response and survival requires single-cell analysis. Here we applied multiplex single molecule-based fluorescence in situ hybridization (fliFISH) to quantify the expression of 10 genes simultaneously in individual intact cells, including glycolysis and glucose transporter genes, which are critical for restoring and maintaining energy balance. We focused on individual gill epithelial cell responses to lithium cobalt oxide (LCO) NPs, which are actively pursued as cathode materials in lithium-ion batteries, raising concerns about their impact on the environment and human health. We found large variabilities in the expression levels of all genes between neighboring cells under the same exposure conditions, from only a few transcripts to over 100 copies in individual cells. Gene expression ratios among the 10 genes in each cell uncovered shifts in favor of genes that play key roles in restoring and maintaining energy balance. Among these genes are isoforms that can secure and increase glycolysis rates more efficiently, as well as genes with multiple cellular functions, in addition to glycolysis, including DNA repair, regulation of gene expression, cell cycle progression, and proliferation. Our study uncovered prioritization of gene expression in individual cells for restoring energy balance under LCO NP exposures. Broadly, our study gained insight into single-cell strategies for redistributing limited resources to achieve optimal response and survival under stress.

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

Exchange-correlation functional challenges in modeling quaternary chalcogenides

The development of next-generation quaternary chalcogenides, such as Cu2ZnSnS4 (CZTS) and Cu2ZnGeS4 (CZGS), for solar energy and thermoelectric applications hinges upon both careful experimentation and accurate quantum mechanical modeling. To address the latter, many have turned to density functional theory (DFT), which offers several choices for the approximate treatment of electron exchange and correlation (XC). Popular XC functionals include the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) and the recently developed strongly constrained and appropriately normed (SCAN) meta-GGA. Extensions of DFT functionals, such as adding a Hubbard U correction and introducing a fraction of the Fock exchange (hybrid functionals), have been used widely to model systems containing 3d metal ions. However, no studies yet have compared comprehensively PBE(+U) and SCAN(+U) in the quality of their predictions of the bulk and defect thermodynamics of quaternary chalcogenides, which play a critical role in device fabrication and performance. Hence, here we calculate the (i) 0 K formation energies of bulk Ge compounds and (ii) neutral defect formation energies including charge-balanced (e.g., CuZn + ZnCu) and charge-imbalanced (e.g., CuSn) combinations of antisites and vacancies in CZTS and CZGS using the PBE, PBE +U, SCAN, SCAN +U, and the hybrid Heyd-Scuseria-Ernzerhof XC frameworks. We find that the formation energies of charge-imbalanced defects are more sensitive to the choice of the XC functional than those of charge-balanced defects, which can be explained by the differences in the extent of penalization of defect-generated delocalized electrons/holes by PBE, PBE +U, SCAN, and SCAN +U. Additionally, our results show that SCAN systematically underbinds Ge-containing compounds, thus highlighting the need for even further improvement of XC functionals. Based on our findings, we recommend the use of SCAN for modeling quaternary chalcogenides because its errors are systematic, and it has the firmest theoretical underpinning. Our work provides guidance for future modeling of quaternary chalcogenides.

14 SOLAR ENERGY↗
DOE OSTI2022

Ion Pairing and Molecular Orientation at Liquid/Liquid Interfaces: Self-Assembly and Function

We report that molecular orientation plays a pivotal role in defining the functionality and chemistry of interfaces, yet accurate measurements probing this important feature are few, due, in part, to technical and analytical limitations in extracting information from molecular monolayers. For example, buried liquid/liquid interfaces, where a complex and poorly understood balance of inter- and intramolecular interactions impart structural constraints that facilitate the formation of supramolecular assemblies capable of new functions, are difficult to probe experimentally. Here, we use vibrational sum-frequency generation spectroscopy, numerical polarization analysis, and atomistic molecular dynamics simulations to probe molecular orientations at buried oil/aqueous interfaces decorated with amphiphilic oligomers. We show that the orientation of self-assembled oligomers changes upon the addition of salts in the aqueous phase. The evolution of these structures can be described by competitive ion effects in the aqueous phase altering the orientations of the tails extending into the oil phase. These specific anionic effects occur via interfacial ion pairing and associated changes in interfacial solvation and hydrogen-bonding networks. These findings provide more quantitative insight into orientational changes encountered during self-assembly and pave the way for the design of functional interfaces for chemical separations, neuromorphic computing applications, and related biomimetic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

CatTestHub: A benchmarking database of experimental heterogeneous catalysis for evaluating advanced materials

The ability to quantitatively compare newly evolving catalytic materials and technologies is hindered by the widespread availability of catalytic data collected in a consistent manner. While certain catalytic chemistries have been widely studied across decades of scientific research, quantitative comparisons based on literature information is hindered by variability in reaction conditions, types of reported data, and reporting procedures. Here, we present CatTestHub, an open-access database dedicated to benchmarking experimental heterogeneous catalysis data. Combining systematically reported catalytic activity data for selected probe chemistries, with relevant material characterization and reactor configuration information, the database provides a collection of catalytic benchmarks for distinct classes of active site functionality. Through key choices in data access, availability, and traceability, CatTestHub seeks to balance the fundamental information needs of chemical catalysis and the FAIR data design principles. Details of the database architecture and the means through which to navigate it are presented, highlighting examples of catalytic insights readily drawn from the available benchmarking data. In its current iteration, CatTestHub spans over 250 unique experimental data points, collected over 24 solid catalysts, that facilitated the turnover of 3 distinct catalytic chemistries. Here, a roadmap is presented through which to expand the open-access platform that serves as a community wide benchmark, primarily through continuous addition of kinetic information on select catalytic systems by members of the heterogeneous catalysis community at large.

Benchmark↗
DOE OSTI2021

A novel energy balance approach for a verifiable and accurate solution of radiation extinction in purely absorbing particle clouds

Here we consider the problem of radiation transport through purely absorbing particle clouds. The gold-standard solution of particle-resolved Monte Carlo ray-tracing method to this problem is computationally expensive and therefore solving the radiation transport equation (specifically, the Beer-Bouguer law (BB-law)) on a Eulerian mesh is often preferred. While the absorption coefficient in the real problem is infinite, the BB-law approximates it to be a finite number in the form of number density through a set of assumptions. For particle clouds that do not obey these assumptions, the BB-law predicts an incorrect exponential decay. Also, when the number density is computed using the nearest-neighbor approach, the BB-law solution diverges when the Eulerian mesh size becomes closer to or smaller than the particle size. This numerical divergence is due to the homogenization error. Although the filtering strategy for number density minimizes the homogenization error, it still converges to an incorrect exponential decay for particle clouds that break the BB-law constraints and the cost of the filtering is equivalent to that of the gold-standard solution. In this study, we develop a novel, highly accurate, verifiable and cost-effective solution to the radiation transport equation on a Eulerian domain using an energy balance approach where we derive an expression for the absorption coefficient as a function of particle and Eulerian mesh sizes. We apply our new method to Poisson and turbulent particle clouds that violate all the BB-law constraints and show that the solution is converging upon the mesh refinement, and eventually, we recover the same gold-standard solution for a much cheaper computational cost.

42 ENGINEERING↗
DOE OSTI2023

Chemistry and Dynamics of Supercritical Carbon Dioxide and Methane in the Slit Pores of Layered Silicates

In the mid 2010s, high-pressure diffraction and spectroscopic tools opened a window into the molecular-scale behavior of fluids at the conditions of many CO 2 sequestration and shale/tight gas reservoirs - conditions where CO 2 and CH 4 are present as variably wet supercritical fluids. Integrating high-pressure spectroscopy and diffraction with molecular modeling has revealed much about the ways that supercritical CO 2 and CH 4 behave in reservoir components, particularly in the slit-shaped micro- and meso-pores of layered silicates (phyllosilicates) abundant in caprocks and shales. This Account summarizes how supercritical CO 2 and CH 4 behave in the slit pores of swelling phyllosilicates as functions of the H 2 O activity, framework structural features, and charge-balancing cation properties at 90 bar and 323 K – conditions similar to a reservoir at ~1 km depth. Slit pores containing cations with large radii, low hydration energy, and large polarizability readily interact with CO 2 , allowing CO 2 and H 2 O to adsorb and co-exist in these interlayer pores over a wide range of fluid humidities. In contrast, cations with small radii, high hydration energy, and low polarizability weakly interact with CO 2 leading to reduced CO 2 uptake and a tendency to exclude CO 2 from interlayers when H 2 O is abundant. The reorientation dynamics of confined CO 2 depends on the interlayer pore height, which is strongly influenced by the cation properties, framework properties, and fluid humidity. The silicate structural framework also influences CO 2 uptake and behavior - for example, smectites with increasing F-for-OH substitution in the framework take up greater quantities of CO 2 . Reactions that trap CO 2 in carbonate phases have been observed in thin H 2 O films near smectite surfaces, including a dissolution-reprecipitation mechanism when the edge surface area is high and an ion exchange-precipitation mechanism when the interlayer cation can form a highly insoluble carbonate. In contrast, supercritical CH 4 does not readily associate with cations, does not react with smectites, and is only incorporated into interlayer slit mesopores when (i) the pore has a $z$-dimension large enough to accommodate CH 4 , (ii) the smectite has low charge and (iii) the H 2 O activity is low. In conclusion, the adsorption and displacement of CH 4 by CO 2 and vice-versa have been studied on the molecular scale in one shale, but opportunities remain to examine behavioral details in this more complicated, slit-pore inclusive system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Tuning the Interaction between Platinum Single Atoms and Ceria by Zirconia Doping for Efficient Catalytic Ammonia Oxidation

Aiming at the development of an efficient NH 3 oxidation catalyst to eliminate the harmful NH 3 slip from the stationary flue gas denitrification system and diesel exhaust aftertreatment system, a facile ZrO 2 doping strategy was proposed to construct Pt 1 /Ce x Zr 1–x O 2 catalysts with a tunable Pt-CeO 2 interaction strength and Pt–O–Ce coordination environment. According to the results of systematic characterizations, Pt species supported on Ce x Zr 1–x O 2 were mainly in the form of single atoms when x ≥ 0.7, and the strength of the Pt-CeO 2 interaction and the coordination number of Pt–O–Ce bond (CN Pt–O–Ce ) on Pt 1 /Ce x Zr 1–x O 2 showed a volcanic change as a function of the ZrO 2 doping amount. Here, it was proposed that the balance between the reasonable concentration of oxygen defects and limited surface Zr–O x species well accounted for the strongest Pt-CeO 2 interaction and the highest CN Pt–O–Ce on Pt/Ce 0.9 Zr 0.1 O 2 . It was observed that the Pt/Ce 0.9 Zr 0.1 O 2 catalyst exhibited much higher NH 3 oxidation activity than other Pt/Ce x Zr 1–x O 2 catalysts. The mechanism study revealed that the Pt 1 species with the stronger Pt-CeO 2 interaction and higher CN Pt–O–Ce within Pt/Ce 0.9 Zr 0.1 O 2 could better activate NH 3 adsorbed on Lewis acid sites to react with O 2 thus resulting in superior NH 3 oxidation activity. This work provides a new approach for designing highly efficient Pt/CeO 2 based catalysts for low-temperature NH 3 oxidation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Halogenated PETN derivatives: interplay between physical and chemical factors in explosive sensitivity

Determining the factors that influence and can help predict energetic material sensitivity has long been a challenge in the explosives community. Decades of literature reports identify a multitude of factors both chemical and physical that influence explosive sensitivity; however no unifying theory has been observed. Recent work by our team has demonstrated that the kinetics of “trigger linkages” (i.e., the weakest bonds in the energetic material) showed strong correlations with experimental drop hammer impact sensitivity. These correlations suggest that the simple kinetics of the first bonds to break are good indicators for the reactivity observed in simple handling sensitivity tests. Herein we report the synthesis of derivatives of the explosive pentaerythritol tetranitrate (PETN) in which one, two or three of the nitrate ester functional groups are substituted with an inert group. Experimental and computational studies show that explosive sensitivity correlates well with Q (heat of explosion), due to the change in the number of trigger linkages removed from the starting material. In addition, this correlation appears more significant than other observed chemical or physical effects imparted on the material by different inert functional groups, such as heat of formation, heat of explosion, heat capacity, oxygen balance, and the crystal structure of the material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

MiGRIDS

MiGRIDS is a software that models islanded microgrid power systems with different controls and components. For example, using load and resource data from a microgrid, you could model it with additional wind turbines, battery etc. You could also try out different dispatch schemes to see which one worked best. MiGRIDS is designed to help optimize the size and dispatch of grid components in a microgrid. While a grid connect feature is expected to be added in the future, islanded operation is the focus. Note that this is a basic implementation and more features and functionality (such as a GUI) are coming! MiGRIDS runs time-step energy balance simulations for different grid components and controls. In smaller microgrid environments, dispatch decisions are being made on the order of seconds. In order to fully capture their effect, this tool lets you run simulations on the order of seconds. The end result is a more realistic representation of what can be achieved by integrating different components and control strategies in a grid.

Morgan, Tawna↗
DOE OSTI2025

ER stress and viral defense: Advances and future perspectives on plant unfolded protein response in pathogenesis

Viral infections pose significant threats to crop productivity and agricultural sustainability. The frequency and severity of these infections are increasing, and pathogens are evolving rapidly under the influence of climate change. This underscores the importance of exploring the fundamental mechanisms by which plants defend themselves against dynamic viral threats. One such mechanism is the unfolded protein response (UPR), which is activated when the protein folding demand exceeds the capacity of the endoplasmic reticulum, particularly under adverse environmental conditions. While the key regulators of the UPR in response to viral infections have been identified, our understanding of how they modulate the UPR to suppress plant viral infections at the molecular and genetic levels is still in its infancy. Recent findings have shown that, in response to plant viral infections, the UPR swiftly reprograms transcriptional changes to support cellular, metabolic, and physiological processes associated with cell viability. However, the underlying mechanisms and functional outcomes of these changes remain largely unexplored. Here, we highlight recent advances in plant UPR research and summarize key findings related to viral infection–induced UPR, focusing on the balance between prosurvival and prodeath strategies. We also discuss the potential of systems-level approaches to uncover the full extent of the functional link between the UPR and plant responses to viral infections.

ER stress↗
DOE OSTI2020

Dynamic microbial assembly processes correspond to soil fertility in sustainable paddy agroecosystems

1. Microorganisms underpin the sustainability of agroecosystems, but we have a poor understanding of how the assembly processes that govern microbial community structure interact through time to maintain soil fertility. 2. Ancient rice paddies have a history of cultivation spanning hundreds or thousands of years and provide an ideal opportunity to explore relationships between community assembly processes and long-term agroecosystem sustainability. We used statistical null models to evaluate temporal patterns of bacterial community assembly processes across rice cultivation years and their associations with increases in soil fertility in paddy agroecosystems. 3. We found that stochasticity was a persistent force structuring paddy soil microbial communities, putatively due to frequent flooding that facilities dispersal. However, determinism gradually increased over centuries of agriculture and corresponded to increases in soil fertility. Accordingly, multifunctionality, calculated using enzymes catalyzing key soil functions in carbon, nitrogen, phosphorous and sulfur cycling significantly increased along rice cultivation years. We therefore propose that balanced assembly processes preserve a diverse array of traits that can dominate under various circumstances (stochasticity) while allowing for traits relevant to soil fertility to be selected for by soil fertility (determinism), thus supporting multifunctionality that underlies sustainable agroecosystems. 4. In total, our results highlight that knowledge on temporal microbial assembly processes, community composition, and ecological function in context of soil fertility is key to understanding ecological mechanisms maintaining agroecosystems sustainability.

Liu, Wenjing↗
DOE OSTI2024

Estimating internal moisture generation rates in recently constructed, occupied homes in the southeastern United States

Internal moisture generation (IMG), or moisture generated by building occupants via activities such as respiration, cooking, bathing, and cleaning, is a critical input required for design, analysis, and simulation of building enclosure and heating, ventilation, and air conditioning (HVAC) systems. Based on previously published values, ASHRAE Standard 160-2021 provides guidance for estimating IMG rates for moisture control design analysis, which is based on occupied home datasets collected in the 1980s and 1990s. Residential energy use simulation software also utilizes estimates for IMG for energy rating, energy analysis, and code compliance calculations, as specified in ANSI/RESNET/ICC Standard 301. Data quantifying IMG rates in newer homes is useful in determining the continued relevance of current design and simulation guidance, and whether the guidance represents conditions found in new housing stock. ASHRAE Research Project 1844, conducted by the Florida Solar Energy Center (FSEC), a research institute of the University of Central Florida, estimated IMG rates in newer occupied homes built since 2013 in the southeastern US using a moisture balance model approach. Furthermore, the project obtained occupied home data in cooperation with a US Department of Energy Building America research project to characterize indoor air quality (IAQ) in newer US homes, along with presence, functionality, and occupant use of control measures. Full-scale laboratory homes operating with known IMG rates were used to validate a moisture balance model and quantify the accuracy of estimates obtained when the model is applied to data from occupied homes with unknown IMG rates.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

High-fat and high-carbohydrate diets increase bone fragility through TGF-β–dependent control of osteocyte function

Obesity can increase the risk of bone fragility, even when bone mass is intact. This fragility stems from poor bone quality, potentially caused by deficiencies in bone matrix material properties. However, cellular and molecular mechanisms leading to obesity-related bone fragility are not fully understood. Using male mouse models of obesity, we discovered TGF-β signaling plays a critical role in mediating the effects of obesity on bone. High-carbohydrate and high-fat diets increase TGF-β signaling in osteocytes, which impairs their mitochondrial function, increases cellular senescence, and compromises perilacunar/canalicular remodeling and bone quality. By specifically inhibiting TGF-β signaling in mouse osteocytes, some of the negative effects of high-fat and high-carbohydrate diets on bones, including the lacunocanalicular network, perilacunar/canalicular remodeling, senescence, and mechanical properties such as yield stress, were mitigated. DMP1-Cre–mediated deletion of TGF-β receptor II also blunted adverse effects of high-fat and high-carbohydrate diets on energy balance and metabolism. These findings suggest osteocytes are key in controlling bone quality in response to high-fat and high-carbohydrate diets. Calibrating osteocyte function could mitigate bone fragility associated with metabolic diseases while reestablishing energy balance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Measurement of the central exclusive production of charged particle pairs in proton-proton collisions at $\sqrt{s}$ = 200 GeV with the STAR detector at RHIC

We report on the measurement of the Central Exclusive Production of charged particle pairs h+h- (h = π, K, p) with the STAR detector at RHIC in proton-proton collisions at $\sqrt{s}$ = 200 GeV. The charged particle pairs produced in the reaction pp → p' + h + h - + p' are reconstructed from the tracks in the central detector and identified using the specific energy loss and the time of flight method, while the forward-scattered protons are measured in the Roman Pot system. Exclusivity of the event is guaranteed by requiring the transverse momentum balance of all four final-state particles. Differential cross sections are measured as functions of observables related to the central hadronic final state and to the forward-scattered protons. They are measured in a fiducial region corresponding to the acceptance of the STAR detector and determined by the central particles’ transverse momenta and pseudorapidities as well as by the forward-scattered protons’ momenta. This fiducial region roughly corresponds to the square of the four-momentum transfers at the proton vertices in the range 0.04 GeV 2 < -t 1 , -t 2 < 0.2 GeV 2 , invariant masses of the charged particle pairs up to a few GeV and pseudorapidities of the centrally-produced hadrons in the range |η| < 0.7. The measured cross sections are compared to phenomenological predictions based on the Double Pomeron Exchange (DPE) model. Structures observed in the mass spectra of π + π - and K + K - pairs are consistent with the DPE model, while angular distributions of pions suggest a dominant spin-0 contribution to π + π - production. For π + π - production, the fiducial cross section is extrapolated to the Lorentz-invariant region, which allows decomposition of the invariant mass spectrum into continuum and resonant contributions. The extrapolated cross section is well described by the continuum production and at least three resonances, the f 0 (980), f 2 (1270) and f 0 (1500), with a possible small contribution from the f 0 (1370). Fits to the extrapolated differential cross section as a function of t 1 and t 2 enable extraction of the exponential slope parameters in several bins of the invariant mass of π + π - pairs. These parameters are sensitive to the size of the interaction region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Influence of Al location on formation of silver clusters in mordenite

Formation of zeolite supported Ag 0 clusters depends on a combination of thermodynamically stable atomic configurations, charge balance considerations, and mobility of species on the surface and within pores. Periodic density functional theory (DFT) calculations were performed to evaluate how the location of Al in the mordenite (MOR) framework and humidity control Ag 0 nanocluster formation. Four Al framework sites were studied (T1-T4) and the Al positions in the framework were identified by the shifts in the differential Al…Al pair distribution function (PDF). Furthermore, structural information about the Ag 0 nanoclusters, such as dangling bonds, can be identified by Ag…Ag PDF data. For Ag 0 formation in vacuum MOR structures with a Si:Al ratio of 5:1 with Al in the T1 position resulted in the most framework flexibility and the lowest Ag 0 nanocluster charge, indicating the best result for formation of charge neutral nanoclusters. When water is present, Al in the T3 and T4 positions results in the formation of the smallest average Ag 0 nanoclusters plus greater expansion of the O-T-O bond angle than in vacuum, indicating easier diffusion of the Ag 0 nanoclusters to the surface. Here, the presence of Al in 4-membered rings and in pairs indicates favorable MOR structures for formation of single Ag atoms, despite the existence of synthesis challenges. Therefore, Al in the T2 position is the least favorable for Ag 0 nanocluster formation in both vacuum and in the presence of water. Al in the T1, T3, and T4 positions provides beneficial effects through framework flexibility and changes in nanocluster size or charge that can be leveraged for design of zeolites for formation of metallic nanoclusters.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Implementation of Genetic Algorithms to Optimize Metal–Organic Frameworks for CO 2 Capture

Metal-organic frameworks (MOFs) are promising materials for CO 2 capture with the potential to use less energy than current industrial CO 2 capture methods. MOFs are highly versatile sorbents, and there is an almost unlimited number of MOFs that could be synthesized. In this work, we used a genetic algorithm (GA) and grand canonical Monte Carlo (GCMC) simulations to efficiently search for high-performing MOFs for CO 2 capture. We analyzed the effects of important GA parameters, including the mutation probability, the number of MOFs per generation and the number of GA generations, on the GA performance. Here, we performed GCMC simulations on-the-fly during the GA procedure to determine the performance of proposed MOFs and optimized their structures using multiple objective functions across different topologies. The GA was able to determine top-performing MOFs balancing CO 2 selectivity versus working capacity and reduced the cost of molecular simulations by a factor of 25 versus brute-force screening of an entire database of structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗