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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 OSTI2024

IEA Wind TCP Task 49: Reference Site Conditions for Floating Wind Arrays

This report, prepared within Work package 1 of IEA Wind Task 49, presents reference site conditions for floating wind arrays to serve as a design basis for the techno-economic design of reference floating wind arrays. Data of the reference sites presented here are publicly available in an open database and thus support fast development and comparable design of floating wind arrays for various relevant conditions. The development of these reference sites drew on existing open access datasets and ongoing research projects of task participants. Six classes were identified that describe relevant key conditions for the design and development of floating wind arrays: met-ocean conditions, seabed conditions, coastal infrastructure, environmental impact, socio-economic impact, as well as regulations and permissions. The reference sites for the techno-economic design of floating wind arrays are based on a concept with building blocks to synthesize purpose-built site representations. In each of the identified classes with influencing design factors, building blocks are used to describe the characteristic properties and their spread. However, the latter three classes (i.e., environmental impact, socio-economic impact, regulations and permissions) are not included in the reference site conditions due to limited knowledge and lack of reliable criteria to quantify their impact on the techno-economic design in numeric parameters. Building blocks with key parameters for the techno-economic design of floating wind arrays are provided for met-ocean conditions, seabed conditions, and coastal infrastructure. For met-ocean conditions, multiple sites were selected for detailed analysis that represent a range of conditions across the pipeline of floating wind projects. Wind conditions and sea states are separated, and each location considers both the severity of wind and waves e.g. one site may have a moderate wave condition but severe wind condition. From this pipeline, eleven representative sites were selected where both site-specific analysis was available within the consortium, and where they represent different parts of the global pipeline. The eleven sites are: Hannibal (Italy), Humboldt (US), Ulsan (South Korea), MoneyPoint One (Ireland), Havbredey (UK), Fukushima (Japan), Utsira Nord (Norway), Gulf of Maine (US), Sud de la Bretagne II (France), Sorlige Nordsjo II (Norway). Each of these sites is summarized in the main report while more details about the studies and analyses behind the datasets are provided in the appendix. For seabed conditions, general information about the geotechnical parameters is provided and a baseline is established for the geotechnical parameters and stratigraphy that may be encountered on the sites. A set of six 'synthetic cases' is defined as building blocks providing the different parameters required for design under each case/soil condition. For the coastal infrastructure, general information about the main requirements is provided that a port should comply with to provide a satisfactory service during the construction of floating offshore wind arrays. Minimum port infrastructural requirements are provided for three types of ports.

17 WIND ENERGY↗
DOE OSTI2021

Characterization of Embedded Sensors in Stainless Steel Test Articles and Design/Planning for MAGNET Testing

The nuclear industry is pursuing microreactors that can be factory assembled and deployed to remote regions for reliable power generation. One class of microreactors uses a monolithic metal core block coupled to heat pipes for heat rejection, which results in significant thermal stresses in the monolithic structures. This work describes the initial characterization and test plan for evaluating stainless steel test articles fabricated with embedded sensors for measuring heat pipe performance limits, as well as spatially distributed temperatures and strains during electrically heated thermal testing. The electrically heated testing will be performed in the non-nuclear Microreactor Agile Non-Nuclear Testbed and Single Primary Heat Extraction and Removal Emulator facilities located at Idaho National Laboratory. The goals of these tests are to (1) accurately monitor temperature and strain distributions that result from differential thermal expansion in the test articles and (2) quantify heat rejection limits of heat pipes as a function of operating temperature and working fluid during steady-state and transient operations. More generally, the ability to monitor component and system health during microreactor operation is attractive for providing a high sensor density to inform a limited number of microreactor operators to ultimately reduce operation and maintenance costs and move toward semi-autonomous operation. This report discusses the characterization of embedded thermocouples and fiber optic sensors in relevant test articles, including cylindrical pipes and hexagonal monolithic test articles for heat pipe-based reactors. The sensors were embedded by placing them in machined channels and then building up additional material by using ultrasonic additive manufacturing (UAM). UAM is a solid-state welding process that uses downward pressure and a lateral scrubbing motion to bond thin metal foils to a base material layer by layer. The ultrasonic welding process relies on the plastic deformation of the metal—as opposed to typical melting and solidification—to break oxide scales and bond the metal layers. The characterization of these embedded sensors included evaluating fiber optic signal attenuation, observing residual strain in the fibers, investigating microstructural and mechanical aspects, and demonstrating the sensors under various thermal loads and acoustic vibrations. Post-embedding characterization showed a fine grain structure (<1 μm) near the interfaces of the bonded foils as a result of severe deformation from the welding process. A large increase in hardness was observed at the foil interfaces and the fiber/matrix interface compared with the bulk matrix. Even when compared with the SS304 interfaces, the higher hardness observed around the embedded fiber suggests a higher degree of deformation due to the soft metal coating around the silica fiber core. The distributed fiber-optic temperature sensors and embedded thermocouples reliably measured temperature distributions during steady-state and transient thermal testing. The embedded fiber-optic sensors reliably measured strain during both transient and steady-state testing and properly identified resonant frequencies during acoustic testing.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Use of current-potential patches to obtain fundamental improvements to the coils of magnetic fusion devices

A central issue in the design of tokamaks or stellarators is the coils that produce the external magnetic fields. The freedom that remains unstudied in the design of coils is enormous. This freedom could be quickly studied computationally at low cost with high reliability. In particular, the space between toroidal field and modular coils that blocks access to the plasma chamber could be increased by a large factor. The concept of current-potential patches, which was developed in Todd Elder's thesis, provides a method for separating the study of the feasibility of coils with attractive physics properties from the engineering design of specific coils. In addition to enhanced accessibility, coils can be designed for increased plasma-coil separation, insensitivity to coil position errors, and plasma control.

Boozer, Allen H. [Columbia Univ., New York, NY (Un↗
DOE OSTI2022

Performance of Microreactor Test Article with Embedded Sensors During Testing in The Single Primary Heat Extraction and Removal Emulator

The nuclear industry is pursuing microreactors that can be factory assembled and deployed to remote regions for reliable power generation. One class of microreactors uses a monolithic metal core block coupled to heat pipes that use passive heat flow, increasing the surface area for heat transfer without requiring active coolant flow through the reactor core. Additional experimental testing is required to understand the heat rejection limitations of heat pipes and thermal stresses in the monolithic core block due to significant temperature gradients. This report describes the initial characterization and testing of a stainless-steel test article that was fabricated with embedded sensors to measure heat pipe performance limits, as well as spatially distributed temperatures and strains during electrically heated thermal testing to simulate nuclear heating. The electrically heated testing was performed in the Single Primary Heat Extraction and Removal Emulator facility located at Idaho National Laboratory. The ultimate goals of this work are to (1) accurately monitor temperature and strain distributions that result from differential thermal expansion in the test articles and (2) quantify the heat rejection limits of heat pipes as a function of operating temperature and working fluid during steady-state and transient operations. Initial tests focused on the feasibility of using advanced fiber-optic sensors and other sensor technologies to improve the understanding of temperature and strain distributions within the electrically heated experiments. However, these sensing capabilities could benefit the broader microreactor community if the sensors could be used to monitor component and system health during nuclear operations to inform a limited number of microreactor operators, ultimately reducing operation and maintenance costs and moving toward semiautonomous operation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Robust Decentralized Secondary Control Scheme for Inverter-based Power Networks

Inverter-dominated microgrids are quickly becoming a key building block of future power systems. They rely on centralized controllers that can provide reliability and resiliency in extreme events. Nonetheless, communication failures due to cyber-physical attacks or natural disasters can make autonomous operation of islanded microgrids challenging. This paper examines a unified decentralized secondary control scheme that is robust to inverter clock synchronization errors and can be seamlessly applied to grid-following or grid-forming control architectures. The proposed scheme overcomes the well-known stability problem that arises from parallel operation of local integral controllers. Theoretical guarantees for stability are provided along with criteria to appropriately tune the secondary control gains to achieve good frequency regulation performance while ensuring fair power sharing. The efficacy of our approach is demonstrated through simulations on a 5-bus microgrid with four grid-forming inverters.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Two-loop mixed QCD-electroweak amplitudes for Z+jet production at the LHC: bosonic corrections

Abstract We present a calculation of the bosonic contribution to the two-loop mixed QCD-electroweak scattering amplitudes forZ-boson production in association with one hard jet at hadron colliders. We employ a method to calculate amplitudes in the ’t Hooft-Veltman scheme that reduces the amount of spurious non-physical information needed at intermediate stages of the computation, to keep the complexity of the calculation under control. We compute all the relevant Feynman integrals numerically using the Auxiliary Mass Flow method. We evaluate the two-loop scattering amplitudes on a two-dimensional grid in the rapidity and transverse momentum of theZboson, which has been designed to yield a reliable numerical sampling of the boosted-Zregion. This result provides an important building block for improving the theoretical modelling of a key background for monojet searches at the LHC.

Physics↗
DOE OSTI2025

RD53 pixel readout integrated circuits for ATLAS and CMS HL-LHC upgrades

The RD53 collaboration has since 2013 developed new hybrid pixel detector chips with 50 × 50 μm2 pixels for the HL-LHC upgrades of the ATLAS and CMS experiments at CERN. A common architecture, design and verification framework has been developed to enable final pixel chips of different sizes to be designed, verified and tested to handle extreme hit rates of 3 GHz/cm2 (up to 12 GHz per chip) together with an increased trigger rate of 1 MHz and efficient readout of up to 5.12 Gbits/s per pixel chip. Tolerance to an extremely hostile radiation environment with 1 Grad over 10 years and induced SEU (Single Event Upset) rates of up to 100 upsets per second per chip have been major challenges to make reliable pixel chips. Three generations of pixel chips, and many specific mixed signal building blocks and radiation test chips, have been submitted and extensively tested to get to final production chips. The large, complex and high rate pixel chips have been developed with a strong emphasis on low power consumption together with a concurrent development and qualification of novel serial powering at chip, module and system level, to minimize detector material budget.

Alimonti, G↗
DOE OSTI2021

Modulation and Modeling of Three-Dimensional Nanowire Assemblies Targeting Gas Sensors with High Response and Reliability

Despite improved sensitivity, simple downsizing of gas-sensing components to randomly arranged nanostructures often faces challenges associated with unpredictable electrical conduction pathways. In the present study, controlled fabrication of three-dimensional (3D) metal oxide nanowire networks is demonstrated that can greatly improve both signal stability and sensor response compared to random nanowire arrays. For example, the highest ever reported H 2 S gas response value, and a 5 times lower relative standard deviation of baseline resistance than that of random nanowires assemblies, are achieved with the ordered 3D nanowire network. Systematic engineering of 3D geometries and their modeling, utilizing equivalent circuit components, provide additional insights into the electrical conduction and gas-sensing response of 3D assemblies, revealing the critical importance of wire-to-wire junction points and their arrangement. Here these findings suggest new design rules for both enhanced performance and reliability of chemical sensors, which may also be extended to other devices based on nanoscale building blocks.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Hardware-in-the-loop Testing of Network Protectors for Low-Voltage Networks with Distributed Energy Resources

In this report, we developed and validated a network protector relay digital twin model and interfaced a commonly used network protector relay hardware with our real-time simulation system. Hardware-in-the-loop protection studies are performed to assess the impact of distributed energy resources (DER) and benchmark a rate-of-change-based mitigation strategy. Simulation results suggest that the network protector reverse trip and auto-reclose functions are negatively impacted by the high distributed energy resource penetration. To accommodate DER backfeed while remaining secure and reliable for faults on primary feeders, we recommend options for a rate-of-change-based blocking scheme and a protection setting change. Finally, future mitigation ideas and standard revisions are discussed.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

Modular Power Electronics Approach for High Power Dynamic Wireless Charging System

Dynamic wireless power transfer (DWPT) can provide energy to EVs in motion and extend the drive range. Upscaling the charging power to 200 kW (High Power DWPT) reduces the percentage of electrified roadway required, and the solution becomes cost-effective. To smooth the power at the battery and grid, a secondary regulation stage must be added. The DWPT system therefore relies on power electronics to interface with the coils and regulate the power flow. Designing this high power system using wide bandgap devices makes ensuring high efficiency, small size, and reliable operation very challenging, and significant engineering effort is required to build such complicated systems for large-scale installation and deployment. Here, this paper describes a modular design approach for the power electronics to achieve the 200 kW wireless power transfer. As described, the SiC power electronics building block is designed, simulated, and characterized. The approach is validated in the DWPT system to build the inverter, the rectifier, and the DC/DC converter, which demonstrated high performance and reliable operation with 188 kW power.

42 ENGINEERING↗
DOE OSTI2022

Heavy Duty Natural Gas Single Cylinder Research Engine Installation, Commissioning, and Baseline Testing

Natural Gas (NG) Internal Combustion Engines (ICE) are a promising alternative to diesel engines for on-road heavy-duty applications to reduce greenhouse gas and harmful pollutant emissions. NG engines have not been widely adopted due to the lower thermal efficiency compared with diesel engine counterparts. To develop the base knowledge required to reach the desired efficiency, a Single Cylinder Engine (SCE) is the most effective platform to acquire reliable and repeatable data. A SCE test cell was developed using a Cummins 15-liter six-cylinder heavy-duty engine block modified to fire one cylinder (2.5-liter displacement). A Woodward Large Engine Control Module (LECM) is integrated to permit implementation of real-time advanced combustion control. Intake and exhaust characteristics, fuel composition, and exhaust gas recirculated substitution rate (EGR) are fully adjustable. A high-speed data acquisition system acquires in-cylinder, intake, and exhaust pressure for combustion analysis. The baseline testing shows reliable and consistent results for engine thermal efficiency, indicated mean effective pressure (IMEP), and coefficient of variance of the IMEP over a wide range of operating conditions while achieving effective control of all engine control and operation variables. This test cell will be used to conduct a research program to develop new and innovative control algorithms and CFD optimized combustion chamber designs, allowing ultra-high efficiency and low emissions for NG ICE heavy-duty on-road applications.

03 NATURAL GAS↗
DOE OSTI2023

Evaluation of the first version of the new RFPI system dedicated to PIP-II project accelerator

The Low-Level Radio Frequency (LLRF) control system is one of the most critical superconducting linac infrastructures responsible for the parameters of the beam acceleration. The LLRF system mainly focuses on the electromagnetic field parameters inside the cavity. While it incorporates fast feedback algorithms to optimize energy transfer to the passing particle beam it does not follow other cryomodule or cavity parameter changes. The Radio Frequency Protection Interlock (RFPI) system closely monitors various factors (like cryomodule vacuum, beamline vacuum, field emission probe current level, temperature, RF signal leakage, etc). Its simple but reliable logic has to provide an instant decision about the LLRF system or high-power amplifier output signal blocking in case of safety region excitation. This contribution presents a new version of the RFPI system which logic is implemented in the FPGA chip. The initial work on the prototype of the new system design resulted in the PoC (Proof of Concept) device. The PoC offers the possibility of various protection logic configurations, input signals parameters evaluation, and modularity aspects verification. The structure and test results from the device evaluation are summarized and discussed in this contribution.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Physics-informed heterogeneous graph neural networks for DC blocker placement

The threat of geomagnetic disturbances (GMDs) to the reliable operation of the bulk energy system has spurred the development of effective strategies for mitigating their impacts. One such approach involves placing transformer neutral blocking devices, which interrupt the path of geomagnetically induced currents (GICs) to limit their impact. The high cost of these devices and the sparsity of transformers that experience high GICs during GMD events, however, calls for a sparse placement strategy that involves high computational cost. To address this challenge, we developed a physics-informed heterogeneous graph neural network (PIHGNN) for solving the graph-based dc-blocker placement problem. Our approach combines a heterogeneous graph neural network (HGNN) with a physics-informed neural network (PINN) to capture the diverse types of nodes and edges in ac/dc networks and incorporates the physical laws of the power grid. We train the PIHGNN model using a surrogate power flow model and validate it using case studies. Results demonstrate that PIHGNN can effectively and efficiently support the deployment of GIC dc-current blockers, ensuring the continued supply of electricity to meet societal demands. Furthermore, our approach has the potential to contribute to the development of more reliable and resilient power grids capable of withstanding the growing threat that GMDs pose.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

A structured framework for predicting sustainable aviation fuel properties using liquid-phase FTIR and machine learning

Sustainable aviation fuels have the potential to improve efficiency, reduce emissions, and enhance energy security. To help identify viable sustainable aviation fuels and accelerate research, machine learning models have been developed to predict relevant physicochemical properties. However, many models have limited applicability, leverage data from complex analytical techniques with confined spectral ranges, or use feature decomposition methods that offer limited interpretability. Using liquid-phase Fourier Transform Infrared (FTIR) spectra, this study presents a structured method for creating accurate and interpretable property prediction models for neat molecules, aviation fuels, and blends. Liquid FTIR spectra can be collected quickly and consistently, offering high reliability, sensitivity, and component specificity using less than 2 ml of sample. The method first decomposes FTIR spectra into fundamental building blocks using non-negative matrix factorization (NMF) to enable scientific analysis of FTIR spectra attributes and fuel properties. The NMF features are then used to create five ensemble models for predicting final boiling point, flash point, freezing point, density at 15°C, and kinematic viscosity at -20°C. All models were trained using experimental property data from neat molecules, aviation fuels, and blends. The models accurately predict key properties across a broad range of neat molecules and representative fuels and blends, while enabling interpretation of relationships between compositional elements, such as functional groups or chemical classes, and their resulting properties. This demonstrates strong potential to support sustainable aviation fuel research and development. The models and data are available on an interactive web tool.

Fourier transform infrared spectroscopy↗
DOE OSTI2023

U328 Electrical Reliability Project Soil Sampling and Analysis Plan

Lawrence Livermore National Laboratory's (LLNL’s) Project Management Office (PMO) is planning to install an underground electrical duct bank at the 3200 block of the Livermore Site (project). The proposed project will include a new electrical substation and feeders, demolition and replacement of the U328C utility building with a new structure to the west, re-routing of utilities, and update of the parking lot. This Sampling and Analysis Plan (SAP) outlines the procedures to collect and evaluate environmental samples for disposition of the excavated soil during the project and geotechnical samples for pavement design. This SAP has been prepared and is organized to be consistent with LLNL's Soils Screening and Management Plan (SSMP) (LLNL, 2022), as well as the U.S. Environmental Protection Agency's (EPA) Data Quality Objectives (DQO) process (EPA, 2006). In addition to the environmental samples, geotechnical samples will be collected by Consolidated Engineering Laboratories (CEL) on behalf of PMO. Geotechnical samples will be collected from a dedicated geotechnical boring location or co-located with environmental samples. Collection and evaluation of the geotechnical samples is determined by CEL and is therefore not discussed in this SAP.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Study of the Protection Improvements for a Weak Grid Area With High Inverter-Based Resources (IBRs)

This project designs enhanced protection scheme for the real-world weak grid area with a high penetration of IBRs. As the existing protection schemes are originally designed for traditional synchronous machines, we first evaluate if the protection scheme will continue to operate reliably in systems with high levels of IBRs. Hardware relays are tested using a controller-hardware-in-the-loop setup. PSCAD electromagnetic transient simulation with IBR original equipment manufacturer black-box models is used to perform fault studies and generate COMTRADE data, which are replayed by a real-time digital simulator (RTDS) to feed input to the hardware relays. Three scenarios are analyzed: normal operation, an N-1 contingency, and an IBR-only scenario. The evaluation results reveal the following: 1) the protection scheme remains reliable under normal conditions and N-1 contingencies and 2) in IBR-only scenarios, differential protection (87L) continues to operate reliably, whereas local protection elements, such as distance and directional elements, fail because of the lack of regulated negative sequence current contributed by IBRs. Enhanced protection is designed to address the challenge of lack of negative sequence current from IBRs, including increased restraining factors a2 and k2 to block 32Q or using V instead QV ORDER for ground faults, enhanced mho distance element with voltage and phase angle supervision for L-L faults. The efficacy of enhanced protection logic is validated and proven to work reliably. Additionally, IEEE Std. 2800-2022 negative sequence current compliant GFL and GFM IBRs from another vendor are tested and proven to work reliably without need for enhanced logic. Therefore, this work provides valuable decision-making for utilities facing protection system challenges due to IBRs, either designing enhanced protection scheme or requesting their IBRs being IEEE Std. 2800-2022 compliant to produce regulated negative sequence current for protection relay to make correct decision.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Basic Energy Sciences Roundtable: Foundational Science to Accelerate Nuclear Energy Innovation

Energy security, availability, and reliability are among the greatest challenges facing the nation and the planet. An abundant potential source of energy resides in the fundamental atomic building blocks of the universe in the form of nuclear fission and fusion reactions. In fact, energy from nuclear fission currently provides the majority of the world’s zero-carbon electricity, and future fusion energy systems offer great promise; carbon-free nuclear energy technologies can be key to the world’s decarbonized energy future. Although contemporary fission systems use well-established technologies to supply safe and efficient baseload power, they could be more fuel efficient and less costly. Moving beyond massive light-water fission reactors to a variety of advanced nuclear systems—which will vary in size and operate in extremes of temperature, corrosivity, and other parameters—will place stringent conditions on materials and chemical systems. New demands will be placed on the coolants and solvents, the materials, and the monitoring tools used in these reactors. Fusion-based nuclear energy will require superior materials to withstand extremely high temperatures, plasma exposure, radiation damage, and implanted gases. The advantages associated with these new fission and fusion technologies will be realized only through continued advancements in the fundamental science underpinning our knowledge of the physics and chemistry of nuclear systems gained via improved experimental and computational methods. In July 2022, the U.S. Department of Energy’s Office of Basic Energy Sciences—in coordination with the Offices of Nuclear Energy, Fusion Energy Sciences, and Advanced Scientific Computing Research—held a virtual roundtable titled “Foundational Science to Accelerate Nuclear Energy Innovation” to discuss the scientific and technical barriers for advanced nuclear energy systems. Five priority research opportunities were identified to address these scientific and technical challenges and to accelerate progress toward the realization of next-generation fusion and fission energy systems. The foundational science gaps inhibiting the advancement of nuclear energy technologies are identified and tackled in five priority research opportunities. These opportunities pave the way to accelerate the development and ultimately the adoption of new nuclear energy systems. They include the fundamental aspects of ion-electron interactions; novel properties of next-generation coolants and solvents; interfacial dynamics, not only in solids, but in other aspects of nuclear reactors; novel operando and in situ monitoring and sensing; and artificial intelligence to accelerate condensed phases discovery. Building on the foundation established by previous Basic Energy Sciences workshops, these opportunities encompass recent advances in fundamental knowledge and focus on the experimental and computational methods needed to resolve major technical challenges for nuclear energy technologies. Through developing fundamental scientific insight as well as pushing the frontiers of modeling complex systems and probing the operation of materials and chemical systems in extreme environments, research motivated by the priorities identified here will further develop the promise, potential, and utilization of nuclear energy for a clean energy future.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations

Reliable computational methodologies and basis sets for modeling x-ray spectra are essential for extracting and interpreting electronic and structural information from experimental x-ray spectra. In particular, the trade-off between numerical accuracy and computational cost due to the size of the basis set is a major challenge, since molecular orbitals undergo extreme relaxation in the core-hole state. To gain clarity on the changes in electronic structure induced by the formation of a core-hole, the use of sufficiently flexible basis for expanding the orbitals, particularly for the core region, has been shown to be essential. This work focuses on the refinement of core-hole ionized state calculations using the equation-of-motion coupled cluster family of methods through an extensive analysis on the effectiveness of “hybrid” and mixed basis sets. In this investigation, we utilize the CVS-EOMIP-CCSD method in combination and construct hybrid basis sets piecewise from readily available Dunning’s correlation consistent basis sets in order to calculate x-ray ionization energies (IEs) for a set of small gas phase molecules. Our results provide insights into the impact of basis sets on the CVS-EOMIP-CCSD calculations of K-edge IEs of first-row p-block elements. Furthermore, these insights enable us to understand more about the basis set dependence of the core IEs computed and allow us to establish a protocol for deriving reliable and cost-effective theoretical estimates for computing IEs of small molecules containing such elements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗