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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Effects of Deep Reductions in Energy Storage Costs on Highly Reliable Wind and Solar Electricity Systems.

We use 36 years (1980-2015) of hourly weather data over the contiguous United States (CONUS) to assess the impact of low-cost energy storage on highly reliable electricity systems that use only variable renewable energy (VRE; wind and solar photovoltaics). Even assuming perfect transmission of wind and solar generation aggregated over CONUS, energy storage costs would need to decrease several hundred-fold from current costs (to ~$1/kWh) in fully VRE electricity systems to yield highly reliable electricity without extensive curtailment of VRE generation. The role of energy storage changes from high-cost storage competing with curtailment to fill short-term gaps between VRE generation and hourly demand to near-free storage serving as seasonal storage for VRE resources. Energy storage faces "double penalties" in VRE/storage systems: with increasing capacity, (1) the additional storage is used less frequently and (2) hourly electricity costs would become less volatile, thus reducing price arbitrage opportunities for the additional storage.

14 SOLAR ENERGY↗
DOE OSTI2021

Evaluating Variable‐Resolution CESM Over China and Western United States for Use in Water‐Energy Nexus and Impacts Modeling

Abstract Climate models are critical tools to study earth system processes and are often further downscaled to provide refined‐resolution data sets for regional water‐energy impact analyses. In this study, the Variable‐Resolution Community Earth System Model (VR‐CESM), a new dynamical downscaling method, is employed to generate 1/8° simulations for China and the western United States over 1970–2006. Precipitation, temperature, snowpack, radiation, and wind speed are compared with two 1° global climate models, regional climate model ensemble, and reference data sets to evaluate their fidelity. Simulated precipitation skill is dependent upon the reference data sets used, a slight (<+10%) and spatially consistent wet bias in China during summer and the western United States during winter. Precipitation bias in VR‐CESM is the smallest among models and demonstrates the added value provided by resolution refinement. However, temperature biases are generally greater than precipitation due to more complicated interactions among processes. VR‐CESM simulates +2°C warm bias in the low‐elevation regions in China but −2°C cold bias in mountains. However, DJF cold bias (−2.23°C to−3.37°C) and JJA warm bias (+1.13°C to +1.87°C) exist in the western United States. The modeling skills of precipitation and temperature at various topographies are similar in the two evaluated regions. The cold bias was likely affected by downward shortwave radiation deficit (−15%) and slow bias of surface wind speeds (−16% to −29%). Despite the wet and cold bias, snow water equivalent and snow cover are underestimated in mountains. We conclude that VR‐CESM outperforms other models evaluated and provides the best estimation of downscaled climate model data for water‐energy studies.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Dynamic compression of water to conditions in ice giant interiors

Abstract Recent discoveries of water-rich Neptune-like exoplanets require a more detailed understanding of the phase diagram of H 2 O at pressure–temperature conditions relevant to their planetary interiors. The unusual non-dipolar magnetic fields of ice giant planets, produced by convecting liquid ionic water, are influenced by exotic high-pressure states of H 2 O—yet the structure of ice in this state is challenging to determine experimentally. Here we present X-ray diffraction evidence of a body-centered cubic (BCC) structured H 2 O ice at 200 GPa and ~ 5000 K, deemed ice XIX, using the X-ray Free Electron Laser of the Linac Coherent Light Source to probe the structure of the oxygen sub-lattice during dynamic compression. Although several cubic or orthorhombic structures have been predicted to be the stable structure at these conditions, we show this BCC ice phase is stable to multi-Mbar pressures and temperatures near the melt boundary. This suggests variable and increased electrical conductivity to greater depths in ice giant planets that may promote the generation of multipolar magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The role of chemical potential in compensation control in Si:AlGaN

Reduction in compensation in Si-doped Al-rich AlGaN is demonstrated via chemical potential control (CPC). The chemical potentials and the resulting formation energies of carbon on the nitrogen site (C N ) and cation vacancy complex with Si (V III + nSi III ) were related to growth variables through a thermodynamic supersaturation model, which quantitatively predicted the incorporation of C N and the generation of the V III + nSi III complex. The compensation “knee” behavior, i.e., decreasing conductivity with increasing Si incorporation beyond a certain concentration, was successfully controlled. The maximum free carrier concentration was improved by impeding the formation of V III + nSIi III complexes under III-richer conditions, while the impurity compensation by C N was reduced by making the growth environment N-richer. The results of Hall effect measurement and photoluminescence agreed well with quantitative theoretical predictions of the CPC model. Based on the developed model, the highest conductivity of 160 Ω -1 cm -1 with free carrier concentration of 3 × 10 19 cm -3 in Al 0.7 Ga 0.3 N ever reported was achieved on single crystal AlN substrates. The demonstrated predictive power of the CPC model should greatly reduce the empirical analysis or iterative experimentation that would otherwise be necessary.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nondestructive Characterization of Antireflective Coatings on PV Modules

Antireflective coatings (ARCs) are used on the vast majority of solar photovoltaic (PV) modules to increase power production. However, ARC longevity can vary from less than 1 to over 15 years depending on coating quality and deployment conditions. A technique that can quantify ARC degradation nondestructively on commercial modules would be useful both for in-field diagnostics and accelerated aging tests. In this article, we demonstrate that accurate measurements of ARC spectral reflectance can be performed using a modified commercially available integrating-sphere probe. The measurement is fast, accurate, nondestructive, and can be performed outdoors in full-sun conditions. We develop an interferometric model that estimates coating porosity, thickness, and fractional area coverage from the measured reflectance spectrum for a uniform single-layer coating. We demonstrate the measurement outdoors on an active PV installation, identify the presence of an ARC, and estimate the properties of the coating.

14 SOLAR ENERGY↗
DOE OSTI2020

A Critical Exploration of the Efficiency Impacts of Demand Response From HVAC in Commercial Buildings

Increasing quantities of renewable energy generation has yielded a need for greater energy storage capacity in power systems. Thermal storage in variable air volume (VAV) heating, ventilation, and air conditioning (HVAC) in commercial buildings has been identified as an inexpensive source of grid storage, but the true costs are not known. Recent literature explores the inefficiency associated with providing grid services from these HVAC-based demand response (DR) resources by employing a battery analogy to calculate round-trip efficiency (RTE). Results vary significantly across studies and in some cases reported efficiencies are strikingly low. This article has three objectives to address these prior results. First, we synthesize and expand on insights into existing literature by systematically exploring the potential causes for the discrepancies in results. We reinforce previous work indicating baseline modeling may drive differences across studies and deduce that control accuracy plays a role in the major differences between experiments and simulation. Second, we discuss why the RTE metric is problematic for DR applications, discuss another proposed metric, additional energy consumption (AEC), and propose an extension, which we call uninstructed energy consumption (UEC), to evaluate DR performance. Finally, we explore the merits of different metrics using experimental data and highlight UEC's reduced sensitivity to the characteristics of the DR signal than previously proposed metrics.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Realization and Calibration of Continuously Parameterized Two-Qubit Gates on a Trapped-Ion Quantum Processor

Continuously parameterized two-qubit gates are a key feature of state-of-the-art trapped-ion quantum processors, as they have favorable error scalings and show distinct improvements in circuit performance over more restricted maximally entangling gatesets. In this work, we provide a comprehensive and pedagogical discussion on how to practically implement these continuously parameterized Mølmer–Sørensen gates on the Quantum Scientific Computing Open User Testbed, a low-level trapped-ion processor. To generate the arbitrary entangling angles, θ, we simply scale the amplitude of light used to generate the entanglement. However, doing so requires careful consideration of amplifier saturation as well as the variable light shifts that result. As such, we describe a method to calibrate and cancel the dominant fourth-order effects, followed by a dynamic virtual phase advance during the gate to cancel any residual light shifts, and find a linear scaling between θ and the residual light shift. Once we have considered and calibrated these effects, we demonstrate performance improvement with decreasing θ. Finally, we describe nuances of hardware control to transform the XX-type interaction of the arbitrary-angle Mølmer–Sørensen gate into a phase-agnostic and crosstalk-mitigating ZZ interaction.

Yale, Christopher Gordon [Sandia National Laborato↗
DOE OSTI2021

Economic Analysis of an Electric Thermal Energy Storage System Using Solid Particles for Grid Electricity Storage

As renewable power generation becomes the mainstream new-built energy source, energy storage will become an indispensable need to complement the uncertainty of renewable resources to firm the power supply. When phasing out fossil-fuel power plants to meet the carbon neutral utility target in the midcentury around the world, large capacity of energy storage will be needed to provide reliable grid power. The renewable power integration with storage can support future carbon-free utility and has several significant impacts including increasing the value of renewable generation to the grid, improving the peak-load response, and balancing the electricity supply and demand. Long-duration energy storage (10–100 hours duration) can potentially complement the reduction of fossil-fuel baseload generation that otherwise would risk grid security when a large portion of grid power comes from variable renewable sources. Current energy storage methods based on pumped storage hydropower or batteries have many limitations. Thermal energy storage (TES) has unique advantages in scale and siting flexibility to provide grid-scale storage capacity. A particle-based TES system has promising cost and performance for the future growing energy storage needs. This paper introduces the system and components required for the particle TES to be technically and economically competitive. A technoeconomic analysis based on preliminary component designs and performance shows that the particle TES integrated with an efficient air-Brayton combined cycle power system can provide power for several days by low-cost, high-performance storage cycles. It addresses grid storage needs by enabling large-scale grid integration of intermittent renewables like wind and solar, thereby increasing their grid value. The design specifications and cost estimations of major components in a commercial scale system are presented in this paper. The cost model provides insights for further development and cost comparison with competing technologies.

27 ARPA - Advanced Research Projects Agency-Energy↗
DOE OSTI2023

Measurement of $Z\gamma \gamma$ production in pp collisions at $\sqrt{s}= 13$ TeV with the ATLAS detector

Cross-sections for the production of a $Z$ boson in association with two photons are measured in proton–proton collisions at a centre-of-mass energy of 13 TeV. The data used correspond to an integrated luminosity of 139 fb -1 recorded by the ATLAS experiment during Run 2 of the LHC. The measurements use the electron and muon decay channels of the $Z$ boson, and a fiducial phase-space region where the photons are not radiated from the leptons. The integrated $Z$($\rightarrow$ $\ell$$\ell$)$\gamma \gamma$ cross-section is measured with a precision of 12% and differential cross-sections are measured as a function of six kinematic variables of the $Z\gamma \gamma$ system. The data are compared with predictions from MC event generators which are accurate to up to next-to-leading order in QCD. The cross-section measurements are used to set limits on the coupling strengths of dimension-8 operators in the framework of an effective field theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

TEAL

TEAL is a financial performance calculator plugin for the RAVEN code, framework, resolving around the computation of Net Present Value and associated financial metrics. TEAL can make use of inflation rates, taxation, escalation factors, capital expenditure economy of scale scaling factors. The unique feature of TEAL is the capability to be linked with RAVEN external models and build corresponding cash flows using the variables computed by those external models. In addition to be able to use the capability to generate cash flows derived from complex physical models generated by RAVEN, another distinctive feature of TEAL is the capability to provide financial risk/probabilistic metrics that can empower RAVEN to perform optimization/analysis driven by financial risk augmentations. Optimization, robust optimization, parametric studies, large parallel simulations, sensitivity analysis, data mining, etc. are just some of the capabilities that can be leveraged.

Alfonsi, Andrea↗
DOE OSTI2024

Development of a Full-Scale Connected U-Net for Reflectivity Inpainting in Spaceborne Radar Blind Zones

CloudSat’s Cloud Profiling Radar is a valuable tool for remotely monitoring high-latitude snowfall, but its ability to observe hydrometeor activity near the Earth’s surface is limited by a radar blind zone caused by ground clutter contamination. This study presents the development of a deeply supervised U-Net-style convolutional neural network to predict cold season reflectivity profiles within the blind zone at two Arctic locations. The network learns to predict the presence and intensity of near-surface hydrometeors by coupling latent features encoded in blind zone-aloft clouds with additional context from collocated atmospheric state variables (i.e., temperature, specific humidity, and wind speed). Results show that the U-Net predictions outperform traditional linear extrapolation methods, with low mean absolute error, a 38% higher Sørensen–Dice coefficient, and vertical reflectivity distributions 60% closer to observed values. The U-Net is also able to detect the presence of near-surface cloud with a critical success index (CSI) of 72% and cases of shallow cumuliform snowfall and virga with 18% higher CSI values compared to linear methods. An explainability analysis shows that reflectivity information throughout the scene, especially at cloud edges and at the 1.2-km blind zone threshold, along with atmospheric state variables near the tropopause, are the most significant contributors to model skill. This surface-trained generative inpainting technique has the potential to enhance current and future remote sensing precipitation missions by providing a better understanding of the nonlinear relationship between blind zone reflectivity values and the surrounding atmospheric state.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Spatial Study 2022: Surface Water Samples, Cotton Strip Degradation, and Hydrologic Sensor Data across the Yakima River Basin, Washington, USA (v3)

This dataset supports a broader study examining the drivers of spatial variability in sediment respiration rates in the Yakima River Basin. The dataset provides data and photos generated from sample collection during the same one-week period at 48 sites within multiple rivers throughout the Yakima River Basin in Washington, USA. The contents include surface water geochemistry data; river substrate grain size photos; stream depth data; manual chamber open channel respiration data; and field metadata (including qualitative information on instream and river corridor characteristics). Grain size photos can be used to improve estimates of channel substrate D50 data. The dataset also includes tensile strength and photos from cotton strip field degradation experiments; five-week sensor time series temperature, dissolved oxygen, pressure, pH, specific conductance, chlorophyll A, and turbidity data; plots of the sensor data; and R scripts used to generate the plots. Samples collected during this study were labeled as “Second Spatial Study” or “SSS.” A subset of data from the SSS samples were published in the contiguous United States (CONUS)-Scale Model-Sample (CM) study data package available at https://data.ess-dive.lbl.gov/view/doi:10.15485/1923689 that presents data from across the CONUS. SSS data published in the CM data package were not included in this data package. They include dissolved organic carbon (DOC, measured as non-purgeable organic carbon, NPOC), total nitrogen (TN), grain size, aerobic sediment respiration, dissolved oxygen (DO), and temperature. Parent IDs and Site IDs are consistent between the SSS and CM data packages, and they can be mapped directly so data across packages can be used together. Additionally, sensor data from a similar 2021 spatial study can be found at https://data.ess-dive.lbl.gov/view/doi:10.15485/1892052 and 2021 sample data can be found at https://data.ess-dive.lbl.gov/view/doi:10.15485/1898914. The 2021 spatial study had some sites in common with this 2022 spatial study. This dataset is comprised of three photo folders and one main data folder with six subfolders. The photo folders contain photographs and videos of cotton strip retrieval and sediment quadrats. The main data folder consists of (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) total suspended solids (TSS) data and cotton strip tensile strength data and averages; (5) field protocol; (6) readme; (7) methods codes; (8) international generic sample number (IGSN) mapping file; (9) sensor installation methods summary; (10) stream depth and averages; and (11) Ultrameter data and averages. The Sonar subfolder consists of Sonar time-series depth data and a processing script. The BarotrollAtm, DepthHOBO, MantaRiver, miniDOT, and miniDOTManualChamber subfolders contain time-series data, plots, and summary files. All files are .csv, .pdf, .txt, .R, .Rmd, .jpg, .jpeg, .AVI, .mp4, or .mov. The data package was originally published in April 2023. It was updated in August 2023 (v2; modified files) and September 2024 (v3; modified files). See the change history section in the readme for details. We acknowledge the Yakama Nation as owners and caretakers of the lands where we collected these data. We thank the Confederated Tribes and Bands of the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Least-Cost Pathways for India's Electric Power Sector

The Government of India has a target of deploying 175 GW from renewable energy by 2022 and 40% of electricity capacity from renewable energy by 2030 and has indicated that ambitions for 2030 could be higher. Rapid changes in technology costs and performance could drive further deployment of wind and solar capacity beyond these policy targets. Increased deployment of variable renewable energy (VRE) raises new questions for power system planning regarding the optimal siting of generation capacity, trade-offs between generation and transmission infrastructure, and system flexibility needs. This study aims to evaluate least-cost pathways for India's electric power system over the period 2017-2047. Uniquely, this work considers an expanded planning horizon and range of scenarios not previously analyzed in national planning studies in India. The data collection and model design processes undertaken for this study provides a framework for recurring planning studies. This study finds anticipated changes in electricity demand and component costs can drive a significant shift in India's future electricity supply and how this system will be operated. In the Base scenario, the share of generation from VRE reaches 54% by 2047. Reducing the capital cost of wind has a larger impact on VRE penetration than reducing the capital cost of solar PV or battery storage. In the lowest wind cost scenario (40% capital cost decline by 2047 relative to the Base scenario), the penetration of VRE in the generation mix reaches 722%, exceeding the penetration levels achieved when the cost of battery storage or solar PV are reduced by an even greater 50%. In a future system with high penetrations of RE, capacity additions are driven by the coincidence of demand and RE generation rather than peak demand alone. This study finds the system could have surplus capacity during the peak demand months of July–September because this period corresponds to periods with high wind speeds and more wind generation available to meet peak demand. By contrast, new capacity is needed to meet demand during moderate demand months of October–November when output from wind plants falls more than 75% nationally compared to the previous two months. Finally, the success for gas for electricity production may depend on cost competitiveness rather than fuel availability. Increasing the amount of gas available for electricity production had no significant impact on the capacity or generation mix by 2047, as determined from a scenario that significantly increases fuel availability throughout the planning horizon. In fact, over 80% of new gas fuel available for the power sector remains unused. This suggests the high cost of gas plant operations relative to other technologies may constrain the expansion of gas generation in India more than fuel availability.

14 SOLAR ENERGY↗
DOE OSTI2021

Phenomenon Identification and Ranking Table Analysis for Thermal Energy Storage Technologies Integration with Advanced Nuclear Reactors

This report provides an overview of the Phenomena Identification and Ranking Table (PIRT) analysis of thermal energy storage (TES) systems for possible integration with various types of advanced nuclear power plants (NPPs). Advanced NPPs will potentially need to operate in environments where power generation flexibility is more highly valued than the stability or baseload generation capability for conventional demand curves. TES systems would enable NPPs to respond nimbly to market variability and could also position advanced NPPs to participate differently in restructured markets, thus further enhancing their economic competitiveness. TES systems could also benefit the electric grid by eliminating the need for peaking plants, as well as by improving the economic performance of baseload NPPs. While TES technologies afford a unique opportunity to address many of these challenges, the applicability of these systems is also complicated by the fact that various advanced NPPs are designed differently, each with its own temperature range, size, operating fluids, and operating conditions. Hence, TES systems face significant barriers to investment, as more information on their compatibility and performance metrics is needed to quantify the advantages provided by each, as well as the challenges these technologies might face if coupled with a particular type of advanced NPP. This report explores the possibility of integrating a wide variety of TES technologies with various categories of advanced NPPs, based on their operating characteristics. To help users and developers decide which TES technology is best suited to a particular category of advanced NPPs, this research developed a PIRT of 10 TES systems that could potentially be coupled with advanced NPPs, which themselves are divided into nine categories based on their operating conditions. Each advanced NPP category is evaluated for compatibility with the 10 TES systems by assembling and discussing a database of information concerning 10 engineering questions (defined herein in as figures of merit [FOMs]), such as: technology readiness level (TRL), temperature compatibility, energy density, size, cycle frequency, ramp time, realignment frequency, geographic needs, environmental impact, and interventions. By assembling a database of information concerning the TES technologies’ compatibility with various advanced NPP systems, this study can help developers acquaint themselves with a particular TES technology before choosing to build a new integrated installation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Potential Availability of and Supply Curves for Low-Cost, Dispatch-Constrained Electricity

Among other changes, variable renewable energy (VRE) - primarily wind and solar photovoltaics - is achieving a growing share of total generation. High VRE penetrations may result in an increased level of curtailment and thus suppress the value of additional VRE. This VRE, that either would not be built due to price suppression or would be curtailed, can be considered a resource that we define as low-cost, dispatch-constrained electricity (LDE). LDE could be used for various applications which value low-cost electricity and can operate at reduced capacity factors. Examples include electrolytic hydrogen production and carbon capture. This report provides initial estimates of the quantity and availability of the potential LDE resource in the U.S. under scenarios with high VRE penetrations. It also provides supply curves that can be used in subsequent analysis of the opportunity to use the LDE. We modeled several scenarios using capacity expansion and production cost models for LDE prices ranging from $\$ $0/MWh to $\$ $30/MWh. These LDE prices, coupled with low renewable energy cost assumptions, resulted in VRE penetrations ranging from 48-66% in 2050. The resulting LDE supplies range from 100 - 300 TWh/yr at a price of $\$ $0/MWh to 3,500 - 4,200 TWh/yr at $\$ $30/MWh. Increasing LDE prices increases wind and photovoltaics deployment; however, other generation technology capacities do not decrease equivalently in our models. Thus, additional generation is available but the capacity of traditional dispatchable generation is only reduced slightly. The available LDE is concentrated in the central and southwest U.S. regions because of their high wind and solar resources.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Light Water Reactor Sustainability Program: Use of Time Distributions to Predict Operator Procedure Performance in Dynamic Human Reliability Analysis

The Human Unimodel for Nuclear Technology to Enhance Reliability (HUNTER) framework affords software capable of conducting human reliability analysis (HRA) using a dynamic approach built around operating procedures (OPs) from nuclear power plants (NPPs). Previous HUNTER reports document the development of this software tool, the coupling of HUNTER to the simulator code, the collection of operator performance data by using simulators to calibrate HUNTER models, and linking HUNTER to probabilistic risk assessment (PRA) software. The present report largely addresses two topics. The first is a new function in HUNTER called the HUNTER Procedure Performance Predictor (P3). HUNTER P3 uses HUNTER’s built in Monte Carlo tools featuring human performance variability to identify potential error traps in procedures. The second topic is time distribution analysis to generate time inputs for dynamic HRA. The current analysis was performed to investigate time distributions for task primitives, which are the minimum task unit of analysis used in dynamic HRA modeling. Using the time distribution data, the elapsed time for human actions in an extended loss of AC power (ELAP) scenario is then investigated. Time data and prediction are essential for modeling procedure performance.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Dominant Wave Energy Systems and Conditional Wave Resource Characterization for Coastal Waters of the United States

Opportunities and constraints for wave energy conversion technologies and projects are evaluated by identifying and characterizing the dominant wave energy systems for United States (US) coastal waters using marginal and joint distributions of the wave energy in terms of the peak period, wave direction, and month. These distributions are computed using partitioned wave parameters generated from a 30 year WaveWatch III model hindcast, and regionally averaged to identify the dominant wave systems contributing to the total annual available energy ( A A E ) for eleven distinct US wave energy climate regions. These dominant wave systems are linked to the wind systems driving their generation and propagation. In addition, conditional resource parameters characterizing peak period spread, directional spread, and seasonal variability, which consider dependencies of the peak period, direction, and month, are introduced to augment characterization methods recommended by international standards. These conditional resource parameters reveal information that supports project planning, conceptual design, and operation and maintenance. The present study shows that wave energy resources for the United States are dominated by long-period North Pacific swells (Alaska, West Coast, Hawaii), short-period trade winds and nor’easter swells (East Coast, Puerto Rico), and wind seas (Gulf of Mexico). Seasonality, peak period spread, and directional spread of these dominant wave systems are characterized to assess regional opportunities and constraints for wave energy conversion technologies targeting the dominant wave systems.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

How Accurate Can Crystal Structure Predictions Be for High-Energy Molecular Crystals?

Molecular crystals have shallow potential energy landscapes, with multiple local minima separated by very small differences in total energy. Predicting molecular packing and molecular conformation in the crystal generally requires ab initio methods of high accuracy, especially when polymorphs are involved. We used dispersion-corrected density functional theory (DFT-D) to assess the capabilities of an evolutionary algorithm (EA) for the crystal structure prediction (CSP) of well-known but challenging high-energy molecular crystals (HMX, RDX, CL-20, and FOX-7). While providing the EA with the experimental conformation of the molecule quickly re-discovers the experimental packing, it is more realistic to start instead from a naïve, flat, or neutral initial conformation, which reflects the limited experimental knowledge we generally have in the computational design of molecular crystals. By doing so, and using fully flexible molecules in fully variable unit cells, we show that the experimental structures can be predicted in fewer than 20 generations. Nonetheless, one must be aware that some molecular crystals have naturally hindered evolutions, requiring as many attempts as there are space groups of interest to predict their structures, and some may require the accuracy of all-electron calculations to discriminate between closely ranked structures. To save resources in this computationally demanding process, we showed that a hybrid xTB/DFT-D approach could be considered in a subsequent study to push the limits of CSP beyond 200+ atoms and for cocrystals.

42 ENGINEERING↗