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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Lower and upper threshold limit for artificial neural network based chilled and condenser water temperatures set-point control in a chilled water system

In this study, an ANN (artificial neural network) based real-time optimized control algorithm for a chilled water cooling system was developed and applied in an actual building to analyze its cooling energy saving effects through in-situ application and actual measurements. For this purpose, the cooling tower’s CndWT (condenser water temperature) and the chiller’s ChWT (chilled water temperature) were set as system control variables. To evaluate algorithm performance, the electric consumption and the COP (coefficient of performance) were compared and analyzed when ChWT and CndWTs were controlled conventionally and controlled based on the ANN. During the analysis, unexpected abnormal data was observed due to insufficient training data and limited consideration of OWBT (outdoor air wet-bulb temperature) when determining the CndWT set-point. Therefore, it is necessary to further build training data from a wider range of conditions and to set the lower limit of CndWT set-point to at least +3.6 °C above OWBT when the OWBT is higher than 23 °C, so that further energy savings can be achieved.

42 ENGINEERING↗
DOE OSTI2021

Operation and performance of VRF systems: Mining a large-scale dataset

The energy consumption of air-conditioning systems has gained increasing attention as it contributes significantly to the global building energy use. The variable refrigerant flow (VRF) system is a common air-conditioning system applied widely in residential and office buildings in China. Understanding the actual operation and performance of VRF systems is fundamental for the energy-efficient design and operation of VRF systems. Previous research on VRF system operation used either limited field data covering certain building types and climate zones or used a questionnaire to obtain a larger dataset. However, they did not capture the wide applications of VRF systems quantitatively across all building types, climate zones, and operating conditions. To fill this gap, statistical and clustering analysis was conducted on the newly proposed key performance indicators of approximately 287,000 VRF systems for residential and commercial buildings in all five climate zones in China. In this work, the main findings are: (1) VRF systems are mainly used for cooling in all climate zones in China; (2) among all building types, the duration of use is lowest in residential buildings and highest in hotels and medical buildings; (3) the distribution of the ideal VRF cooling coefficient of performance (COP) is similar across all climate zones and building types; whereas the COPs of ideal VRF heating in the Severe Cold region and Cold regions are lower than those in other climate zones; and (4) partial load operations for VRF systems are common in residential buildings and office buildings due to the part-time-part-space operation mode. These findings can inform the actual application of VRF systems in China, supporting the design, operation, industry standard development, and performance optimization of VRF systems.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

China's plug-in hybrid electric vehicle transition: An operational carbon perspective

Assessing the emissions of plug-in hybrid electric vehicle (PHEV) operations is crucial for accelerating the carbon–neutral transition in the passenger car sector. This study is the first to adopt a bottom-up model to measure the real-world energy use and carbon dioxide emissions of China’s top twenty selling PHEV models across different regions from 2020 to 2022. The results indicate that (1) the actual electricity intensity of the best-selling PHEV models (20.2–38.2 kWh/100 km) was 30–40 % higher than the New European Driving Cycle values, and the actual gasoline intensity (4.7–23.5 L/100 km) was 3–6 times greater than the New European Driving Cycle values. (2) The overall energy use of the best-selling models varied among different regions, and the energy use from 2020 to 2022 in Southern China was double that Northern China and the Yangtze River Middle Reach. (3) The top-selling models emitted 4.7 megatons of carbon dioxide nationwide from 2020 to 2022, with 1.9 megatons released by electricity consumption and 2.8 megatons released by gasoline combustion. Furthermore, targeted policy implications for expediting the carbon–neutral transition within the passenger car sector are proposed. In essence, this study explores and compares benchmark data at both the national and regional levels, along with performance metrics associated with PHEV operations. The main objective is to aid nationwide decarbonization efforts, focusing on carbon reduction and promoting the rapid transition of road transportation toward a net-zero carbon future.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2023

Correlating armature and needle dynamics with voltage waveforms of solenoid-actuated GDI injector

The injector voltage hump that appears near the needle closing has been used for the real-time monitoring and feedback control of fuel injection duration in modern engines. This voltage hump has been thought to result from the abrupt change in electromagnetic induction by the stoppage of needle motion but detailed electromagnetic processes and associated armature and needle dynamics during the needle closing have not been thoroughly investigated in a wide range of injection conditions, which knowledge is crucial for the delicate control of fuel injection based on the voltage hump. Here, the current study analyzes the transient armature and needle dynamics of a solenoid-actuated gasoline direct injection injector using an X-ray phase-contrast imaging technique. Then, the results are correlated with voltage waveforms during the needle closing transient under various injection pressures, injection pulse durations, and dwell times of split injections. The time derivatives of voltage waveforms showed lower and upper peaks in order in the regime of the voltage hump. Inconsistent with conventional understandings, the lower peak timing of the voltage derivative did not match with the timing of needle closing (end of injection) but rather matched with the abrupt descent timing of the armature and needle. The inflection timing and upper peak timing of the voltage derivative matched with the timings of actual needle closing and armature closing respectively. The amplitude of the voltage hump was near linearly dependent on the needle closing speed. The needle closing speed decreased upon the decrease of injection pulse duration and injection pressure which made it difficult to detect the voltage humps in ballistic injection regimes and low injection pressures. In split injection conditions, the voltage hump of the first injection was not detectable if the dwell time was shorter than the needle closing delay, the time from the current cut-off to the actual needle closing.

42 ENGINEERING↗
DOE OSTI2020

A deep insight on the coal ash-to-slag transformation behavior during the entrained flow gasification process

Recent research provided deep insight on the coal ash-to-slag transformation characterization during the entrained flow gasification process, with experimentation on a 40 kg/hr (dry basis) coal-fed opposed multi-burner (OMB) entrained flow gasifier and simulation via FactSage™ software. A general mechanism is presented to relate the gasifier design temperature, ash fluid temperature, and operating temperature with the degree of the slag polymerization. The change of the high temperature zone, the corresponding particle residence time in the high temperature zone, and syngas composition have obvious effects on the slag mineral transformation behavior. Mineral types formed on the wall of the gasifier chamber were mainly anorthite (CaAl 2 Si 2 O 8 ), aluminum oxide (Al 2 O 3 ), and calcium sulfide (CaS). These minerals transformed to anorthite and diopside (CaMgSi 2 O 6 ) at the slag hole zone, while the minerals at the lock hopper were anorthite, orthoclase (KAlSi 3 O 8 ), quartz (SiO 2 ), gypsum (CaSO 4 ), calcite (CaCO 3 ), and halite (NaCl). FactSage™ predicted minerals as anorthite, diopside, orthoclase, and albite (NaAlSi 3 O 8 ), etc., where the slag temperature was below the ash fluid temperature and when the ratios of CO/CO 2 and (CO + H 2 )/CO 2 were lower than 1.0 and 2.0, respectively. By simulation, residual carbon was found to be the dominant factor over syngas composition to cause mineral transformation, and this was verified experimentally. The Ca-based crystals, typically anorthite, was shifted to diopside, near the slag hole zone, and a linear relationship was found between the content ratios of diopside/(anorthite + diopside), CaO/SiO 2 , and (CaO + MgO)/SiO 2 . A dimensionless number, θ, was defined to characterize the changing chemical composition and the degree of slag polymerization, with temperature deviation from the design condition. Three zones of θ were identified and related to the deviation between the actual gasification condition from the design condition. Finally, a low slag polymerization degree corresponded with a higher temperature deviation between the actual condition and design condition, and this proved that increased residual carbon content and changing iron valence state increased the mineral types when the slag temperature was below the ash fluid temperature.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Thermodynamic modeling of hydrogen fueling process from high-pressure storage tank to vehicle tank

This study develops a hydrogen fueling station (HFS) thermodynamic model that simulates the actual fueling process in which hydrogen is supplied from a high-pressure (HP) storage tank into a fuel cell electric vehicle (FCEV) tank. To make the model as accurate as possible, we use the same components and specifications as in actual HFSs, such as a pressure control valve, a pre-cooling system, and an FCEV tank. After the components and their specifications are set, pressure and temperature profiles are set as the HP tank supply conditions. Based on the pressure and temperature profiles, the model solves for the temperature, pressure, and mass flow rate of hydrogen at each downstream position, including the inside of the vehicle tank. The values predicted by the model are compared with experimental data, and we show that the developed model makes it possible to accurately simulate those values at any position during the fueling process.

08 HYDROGEN↗
DOE OSTI2022

Robust constrained tension control for high-precision roll-to-roll processes

Tension control is critical for maintaining good product quality in most roll-to-roll (R2R) production systems. Previous work has primarily focused on improving the disturbance rejection performance of tension controllers. Here, a robust linear parameter-varying model predictive control (LPV-MPC) scheme is designed to enhance the tension tracking performance of a pilot R2R system for deposition of materials used in flexible thin film applications. The performance of a tension controller may degrade due to disturbances associated with model uncertainties and the slowly-changing dynamics in R2R systems. We introduce a method that separately treats these two sources of disturbance. The controller utilizes an incremental model to eliminate the errors caused by the mismatch between the nominal model and the actual system. A tube-based MPC formulation combined with scheduled parameters adequately updates models and corrects for the time-varying dynamics. Constraints on the rated motor torque are incorporated in the MPC to maintain the controller reliability and avoid machine failures. We illustrate the operation of our control algorithm through simulation of an actual R2R system. The controller outperforms the benchmarks in terms of fast transient response and offset-free tension tracking. Furthermore, it also demonstrates immunity from variations due to parametric uncertainties.

42 ENGINEERING↗
DOE OSTI2022

Removal of As(V) from wastewaters using magnetic iron oxides formed by zero-valent iron electrocoagulation

Electrocoagulation of zero-valent iron has been widely applied to the removal of dissolved arsenic, but the solid-liquid separation of arsenic-containing precipitates remains technically challenging. In this work, zero-valent iron was electrochemically oxidized to magnetic iron oxides for the removal of As(V) from simulated and actual mining wastewaters. The results indicated that lepidocrocite was formed when zero-valent iron was oxidized by dissolved oxygen, but ferrihydrite and green rust were first formed and then transformed to magnetic iron oxides (mainly magnetite and maghemite) in the electrochemical oxidation from 0 to 0.9 V (vs. SCE), which facilitates the adsorption of As(V) and subsequent solid-liquid separation under a magnetic field. In simulated As(V)-containing solution with initial pH 7.0, zero-valent iron was electrochemically oxidized to magnetite and maghemite at 0.6 V (vs. SCE) for 2 h. The As(V) concentration first decreased from 5127.5 to 26.8 μg L -1 with a removal ratio of 99.5%. In actual mining wastewaters, zero-valent iron was electrochemically oxidized to maghemite at 0.6 V (vs. SCE) for 24 h, and the As(V) concentration decreased from 5486.4 to 3.6 μg L -1 with a removal ratio of 99.9%. The removal ratio of As(V) increased slightly with increasing potential, and increased first and then decreased with increasing initial pH. Compared with that of SO 4 2- and NO 3 - , the presence of Cl - significantly enhanced the removal of As(V). This work provides a highly efficient, facile and low-cost technique for the treatment of arsenic-containing wastewaters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Enabling topography-resolving structural dynamic contact simulation

Damping of structures and systems is often dominated by frictional dissipation in connections, the prediction of which remains a longstanding scientific challenge. Previous studies have shown that the actual topography of contact interfaces may have a strong effect, especially in the partial slip/liftoff regime. We recently proposed a multi-scale method, which couples finite element and boundary element modeling. The primary benefit of this approach is that it permits to analyze the effect of the actual contact topography on the dynamics of jointed structures. While this multi-scale modeling method was initially developed for quasi-static analysis, we demonstrate herein how it can be used for time step integration and Harmonic Balance analysis. We cross-verify those fully dynamic analysis methods against each other and quasi-static results, for the S4 Beam benchmark. We compare the multi-scale method against state-of-the-art full-FE analysis, in terms of numerical damping and computational performance. Some discrepancy is found to be of physical origin. Depending on the load history, it is shown that the system settles to a slightly different equilibrium. Finally, transient multi-scale simulations enable the prediction of this interesting phenomenon, for the first time, for a structure with bolted joints.

Frictional-unilateral contact↗
DOE OSTI2024

Dispersal of high-burnup fuel fragment surrogate particles during and after loss-of-coolant accident tests

The issue of fuel fragmentation, relocation, and dispersal is critical in the licensing and use of high-burnup (>62 GWd/MTU) nuclear fuel in light water reactors (LWRs). In this work, two test series are reported that examine the fragment dispersal during a burst event and an additional dispersal following the burst due to vibrations in the rod, such as those induced by accident recovery systems. To examine dispersal during the balloon and burst portion of a Loss-of-Coolant Accident event, HfO 2 fragments and yttria-stabilized zirconia pellets were filled into an as-fabricated cladding tube, which was then pressurized and subjected to loss-of-coolant accident testing in steam. Results from this test were found to be highly non-prototypic, and dispersal was both significantly more violent and significantly greater in magnitude than identified for actual fuel tests. These findings were attributed to the conservative (more dispersive) nature of the particles chosen for dispersal and to the details of the test conditions used that led to particularly wide bursts. Further, the second set of tests examined dispersal following the burst when vibrations were induced in the rod, primarily via recovery activities such as Emergency Core Cooling System actuation leading to rapid water addition. Post-burst dispersal testing was performed by inducing sinusoidal oscillations with 2–25 nm peak-to-peak amplitude and 2–5 Hz frequencies in pre-burst rods that had been refilled with HfO 2 fragments or high-burnup fragment surrogate mixture of HfO 2 fragments and yttria-stabilized zirconia sands. Testing revealed that rods with large burst openings (7 mm wide in this work) led to unmitigated dispersal from above the burst zone but that smaller bursts (5 mm wide), although still much larger than the mean fragment size of 3 mm, led to effectively no dispersal because of interparticle locking. Additionally, mixture and moisture were found to impact the amount of dispersal: mixtures increased dispersal, and moisture drastically reduced it. The implications of these findings on likely dispersal from actual fuel are discussed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

AIS-based characterization of navigation conflicts along the US Atlantic Coast prior to development of wind energy

This study characterizes navigation conflicts in a region with a large traffic volume along the US Atlantic Coast, utilizing Automated Identification System (AIS) data for 2010. The region includes areas proposed for wind energy development. The characterization could be useful in evaluating the effect of offshore wind areas on navigation conflicts. The study processes the AIS data to provide pairwise comparisons of vessel interactions (encounters and near-misses) as they occurred. Using the vessel encounter data, analyses are made using a ‘blind’ vessel assumption to evaluate the potential for both near-misses and collisions. Then statistical analyses are made to estimate the point values and uncertainty for each type of encounter (crossing, head-on, overtaking). Examination of the frequency/number of collisions from actual observations is made. The examination of actual near-misses, potential near-misses, and potential collisions provides comparable results in the number of near-misses and collisions. The potential near-miss analyses include an examination of the timing of responses made by vessels to prevent near-misses. This informed the statistical analysis but may also have utility in the simulation of navigation conflicts.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Comparing light-front quantization with instant-time quantization

Here in this paper we compare light-front quantization and instant-time quantization both at the level of operators and at the level of their Feynman diagram matrix elements. At the level of operators light-front quantization and instant-time quantization lead to equal light-front time commutation (or anticommutation) relations that appear to be quite different from equal instant-time commutation (or anticommutation) relations. Despite this we show that at unequal times instant-time and light-front commutation (or anticommutation) relations actually can be transformed into each other, with it only being the restriction to equal times that makes the commutation (or anticommutation) relations appear to be so different. While our results are valid for both bosons and fermions, for fermions there are subtleties associated with tip of the light cone contributions that need to be taken care of. At the level of Feynman diagrams we show for non-vacuum Feynman diagrams that the pole terms in four-dimensional light-front Feynman diagrams reproduce the widely used three-dimensional light-front on-shell Hamiltonian Fock space formulation in which the light-front energy and light-front momentum are on shell. Moreover, we show that the contributions of pole terms in non-vacuum instant-time and non-vacuum light-front Feynman diagrams are equal. However, because of circle at infinity contributions we show that this equivalence of pole terms fails for four-dimensional light-front vacuum tadpole diagrams. Then, and precisely because of these circle at infinity contributions, we show that light-front vacuum tadpole diagrams are not only nonzero, they quite remarkably are actually equal to the pure pole term instant-time vacuum tadpole diagrams. Light-front vacuum diagrams are not correctly describable by the on-shell Hamiltonian formalism, and thus not by the closely related infinite momentum frame prescription either. Thus for the light-front vacuum sector we must use the off-shell Feynman formalism as it contains information that is not accessible in the on-shell Hamiltonian Fock space approach. We show that light-front quantization is intrinsically nonlocal, and that for fermions this nonlocality is present in Ward identities. One can project fermion spinors into so-called good and bad components, and both of these components contribute in Ward identities. Central to our analysis is that the transformation from instant-time coordinates and fields to light-front coordinates and fields is a unitary, spacetime-dependent translation. Consequently, not only are instant-time quantization and light-front quantization equivalent, because of general coordinate invariance they are unitarily equivalent.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

A framework to collect human reliability analysis data for nuclear power plants using a simplified simulator and student operators

Data scarcity in human reliability analysis (HRA) has been a major challenge in the quantification process. Many institutes have collected HRA data through experiments using full-scope simulators with actual operators. Nevertheless, there are still some limitations to relying solely on full-scope studies. This paper aims to propose how full-scope data collection studies can be supported through the Simplified Human Error Experimental Program (SHEEP). The SHEEP framework was developed by Idaho National Laboratory (INL) to collect HRA data through a simplified simulator and student operators. This paper introduces the major tasks in the SHEEP framework, with a particular focus on differences that arise due to participant type (i.e., student vs. actual operator), based on experiments using a simplified simulator (i.e., the Rancor Microworld). This paper also describes whether the data collected via this approach could support a representative full-scope data collection study (i.e., the HuREX study) based on the experimental data.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2024

Geospatial characterization of low-temperature heating and cooling demand in residential, commercial, manufacturing, agricultural, and data center sectors for potential geothermal applications in the United States

Thermal demand for heating and cooling has been predominantly supplied by fossil fuel combustion in the United States, although low-carbon alternatives are extensively available including geothermal, solar thermal, and waste heat. Here, this study analyzed end-use energy consumption, fuel expenditure, and data center commissioned power data to geospatially characterize the U.S. low-temperature heating and cooling demand at the county level in residential, commercial, manufacturing, agricultural, and data center sectors and understand potential opportunities for geothermal applications. In the analysis, the regional-scale energy consumption data was incorporated with system efficiencies to address actual demand and was then disaggregated with weighting factors to the county level. The results indicated that total low-temperature heating and cooling demand is 16.7 EJ, combining heating demand of 10.8 EJ and cooling demand of 5.9 EJ. Overall, 59.9 % (10 EJ) of the low-temperature heating and cooling demand occurred in the residential sector. The heating and cooling demand visualized in maps represented that the geospatial distribution of heating and cooling demand in the residential and commercial sectors is governed by the number of housing units and climate zone designations, while heating and cooling demand in the manufacturing, agricultural, and data center sectors is dependent on the number and location of facilities. The results also demonstrated that geothermal heat pumps are broadly used in the residential and commercial sectors for heating and cooling in the U.S. Midwest, South, and Northeast regions but are limited in the West, implying great decarbonization potential in the future.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

The impact of sampling scale: A comparison of methods for estimating external contaminant exposure in free-ranging wildlife

The impacts of contaminants on wildlife are dose dependent, and thus being able to track or predict exposure following contamination events is important for monitoring ecosystem health. However, the ability to track exposure in free-ranging wildlife is often severely limited. Consequently, researchers have predominantly relied on simple methods for estimating contaminant exposures in wildlife with little regard for spatial contaminant heterogeneity or an animal’s use of diverse habitats. We evaluated the influence sampling scale (i.e., how finely contaminant distribution and organism’s spatial use of the landscape is mapped) has on (1) realism and (2) conservativeness of exposure estimates. To do this, we monitored the actual exposure of wild boar (Sus scrofa) in Fukushima, Japan to radioactive contamination using GPS27 coupled contaminant monitors placed on individual animals. We compared empirical exposures to estimates generated by combining varying amounts of information about an individual boar’s location and/or movement, with the distribution of contamination on the landscape. Here we found that the most realistic exposure estimates were produced when finer-scale contaminant distribution surveys (e.g., airborne surveys) were combined with more accurate estimates of an individual’s space use (e.g., home ranges or core areas). Importantly, estimates of exposure based on single point surveys at a trap site (a simple method commonly used in the literature), did not correlate with actual exposure rates, suggesting dose-effects studies using this method may result in spurious conclusions. These results suggest that researchers seeking realistic estimates of exposure, such as in dose-effect studies, should ensure they have adequately accounted for fine-scale contaminant distribution patterns and areas of higher use by study organisms. However, conservative estimates of exposure i.e., intentionally over-predicting exposure as is done in initial tiers of ecological risk analyses) were not as scale sensitive and could be achieved with a single known location and coarse contaminant distribution maps.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2020

Optimizing workplace charging facility deployment and smart charging strategies

This study introduces a workplace charging (WPC) optimization model that maximizes the total satisfied electric miles of employees’ plug-in electric vehicles, subject to a given annual budget. The model optimizes both planning decisions of charger number and power levels and operation decisions of charging spot assignment and charging schedule for the given temporal distribution of charging demands and varied electricity prices. Results of experiments based on national average travel data indicate that the actual WPC strategy varies by budget level. Through optimization, the strategy could reduce impacts of the varied electricity price by shifting charging schedules to periods when electricity prices are low. Also, the model is expanded to study the trade-off between providing WPC and addressing consequence of degraded charging service by including the per-mile shadow cost of unsatisfied charging demand. Finally, we observe that their relative competitiveness mainly depends on the actual shadow cost of WPC.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

Flue Gas Desulfurization Wastewater Composition and Implications for Regulatory and Treatment Train Design

The U.S. Environmental Protection Agency is currently revising its regulations on trace element discharges from flue gas desulfurization (FGD) wastewater.<br>In this work, we expand a predictive model of trace element behavior at coal-fired power plants (CFPPs) to estimate the trace element concentration of FGD wastewater at the plant level. We demonstrate that variation in trace element concentrations in FGD wastewater can span several orders of magnitude and is a function of both coal rank and installed air pollution control devices. This conclusion suggests that the benefits and costs of FGD wastewater treatment for the median plant will poorly describe the actual benefits and costs over the full range of existing CFPPs.

Mauter, Meagan↗
DOE OSTI2025

Quantum Simulation of Molecular Dynamics Processes─A Benchmark Study Using a Classical Simulator and Present-Day Quantum Hardware

Here, we explore how the fundamental problems in quantum molecular dynamics can be modeled using classical simulators (emulators) of quantum computers and the actual quantum hardware available to us today. The list of problems we tackle includes propagation of a free wave packet, vibration of a harmonic oscillator, and tunneling through a barrier. Each of these problems starts with the initial wave packet setup. Although Qiskit provides a general method for initializing wave functions, in most cases it generates deep quantum circuits. While these circuits perform well on noiseless simulators, they suffer from excessive noise on quantum hardware. To overcome this issue, we designed a shallower quantum circuit for preparing a Gaussian-like initial wave packet, which improves the performance of real hardware. Next, quantum circuits are implemented to apply the kinetic and potential energy operators for the evolution of a wave function over time. The results of our modeling on classical emulators of quantum hardware agree perfectly with the results obtained using the traditional (classical) methods. This serves as a benchmark and demonstrates that the quantum algorithms and Qiskit codes we developed are accurate. However, the results obtained on the actual quantum hardware available today, such as IBM’s superconducting qubits and IonQ’s trapped ions, indicate large discrepancies due to hardware limitations. This work highlights both the potential and challenges of using quantum computers to solve fundamental quantum molecular dynamics problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗