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At least 235 records · Page 13

Thermophysical properties of FLiBe using moment tensor potentials

Fluoride salts are prospective materials for applications in some next-generation nuclear reactors and their thermophysical properties at various conditions are of interest. Experimental measurement of the properties of these salts is often difficult and, in some cases, unfeasible due to challenges from high temperatures, impurity control, and corrosivity. Therefore, accurate theoretical methods are needed for fluoride salt property prediction. In this work, we used moment tensor potentials (MTP) to approximate the potential energy surface of eutectic FLiBe (66.6% LiF – 33.3% BeF2) predicted by the ab initio (DFT-D3) method. Here, we then used the developed potential and molecular dynamics to obtain several thermophysical properties of FLiBe, including radial distribution functions, density, self-diffusion coefficients, thermal expansion, specific heat capacity, bulk modulus, viscosity, and thermal conductivity. Our results show that the MTP potential approximates the potential energy surface accurately and the overall approach yields very good agreement with experimental values. The converged fitting can be obtained with less than 600 configurations generated from DFT calculations, which data can be generated in just 1200 core hours on today's typical processors. The MTP potential is faster than many machine learning potentials and about one order of magnitude slower than widely used empirical molten salt potentials such as Tosi/Fumi.

36 MATERIALS SCIENCE↗

Integrated protonic ceramic electrochemical cell for sustainable energy economy using water-energy nexus framework

Reliance on fossil fuels will continue for the next decades even though there are global pushes away from it to mitigate the overarching climate challenge, most especially by its highest consumers and availability. While there is a hastening global shift away from fossil fuel, integrating its assets into this technology helps limit the risk and future losses of stranded assets and reduce the cost of investment in the new technologies. Moreover, the generation of electricity from intermittent renewable sources like solar and wind has witnessed a significant surge in recent years, leading to a pressing demand for practical energy storage systems. Electrical energy storage is anticipated to play a pivotal role in the future global energy system, facilitating load-leveling operations to support the greater integration of renewable and distributed generation. Reversible electrochemical cells (RECs) offer a promising option for addressing the fossil fuel assets integration and energy storage challenges through the interconversion between electrical and chemical energy and concurrent utilizing carbon emission. In their electrolysis mode, the RECs convert electricity into durable, storable, and portable valuable chemical fuels such as syngas and methane. Conversely, the produced chemical fuels can be used as reactants in the fuel cell mode to generate electricity on demand with minimal (hydrocarbons) or zero when H2 or NH3 is used emissions. However, a challenging goal for this type of technology remains to achieve optimal operation and high roundtrip efficiencies, which has hindered the deployment of previous electrochemical cells. This dissertation demonstrates how reversible protonic ceramic electrochemical cells (RePCECs) can be integrated with fossil fuel power plants and renewable energy sources as a potential energy storage system. In this work, integrated RePCEC systems are designed and examined using computational modeling at scales to determine appropriate system configurations and operating conditions that achieve high roundtrip efficiencies. Cell level design of the PCEC is the first approach, several cells are assembled for the stack level model that is integrated into combined cycle powerplant and solar photovoltaic for the system level model. After critical literature review, this answered the operational and integration research questions proposed to address these challenges. The designed systems perform two functions, utilizing captured CO2 and storing renewable energy through co-electrolysis of steam and CO2. The co-electrolysis reaction involves endothermic water electrolysis and exothermic methanation reaction. To enhance high roundtrip efficiency, there is a need for thermal balance and management in the electrolysis mode. This involves operating the RePCEC stack under conditions that favor methane production to balance out heat needed by water electrolysis, it crucial for the RePCEC system operation. Methanation is enhanced by low temperatures. Leveraging on fabricated BCZYYb-electrolyte RePCEC, the cell model designed revealed that the optimum temperature for methane production is 450℃ at atmospheric pressure. Thus, to achieve optimum system performance, operating in the temperature range 450-525℃ is recommended at the given configuration, combining between the optimum temperature for methane production and temperature for the optimum stack roundtrip efficiency. Configuration with carbon capture system and purge stream is the optimum configuration from the seven conceptualized and evaluated. The modeling outcomes include a thermodynamic examination of integrated RePCEC systems, calibration of cell and stack level models, and steady-state simulation and integration into a 600MW combined cycle power plant retrofitted with two two-stage membrane-based carbon capture system and a wastewater treatment and recovery unit. At 100% powerplant loading, the stack and system roundtrip efficiencies are 72% and 51.37% respectively. Adding a purge stream for produced hydrogen at the system downstream improves the efficiencies to 74 and 55.48% respectively. At atmospheric pressure and 525℃, the system model suggests that a stack roundtrip of 82% is achievable, and overall system efficiency increases by reducing the energy consumption by the balance of plant components for steam generation and storage. Economic analysis of the process gives levelized cost of methane as $2.24/MMBtu lower than the conventional production route that range between $3.46/MMBtu and $9.85/MMBtu. The lifecycle analysis shows that the global warming potential for the production of methane and hydrogen from the RePCEC system is 3.83 kg CO2 eq which is lower than 9.35 kg CO2 eq emission during steam methane reforming for hydrogen production. This answered both the environmental and economic concerns in the raised research question. The proposed RePCEC configuration and analysis carried out in this dissertation to address the surge in renewable energy and challenges with PCEC technology hold significant potential in achieving large-scale energy storage while simultaneously reducing carbon emissions. These advancements, coupled with suitable governmental policies and incentive programs, have the potential to economically disrupt the natural gas industries by using RePCEC systems for methane production, thereby making them more favorable for eventual implementation and commercialization.

25 ENERGY STORAGE↗

Compressed Gas Energy Storage Integrated with Combined Heat and Power Plant

A new energy storage technology, Comrpessed Gas Energy Storage (CGES), seeks to achieve low-cost, long-duration eenrgy storage by combining mature commercially-available technology (compressors, high-pressure gas storage, expander generators) and utilizing existing infrastructure for transportation and distribution of industrial gases. CGES utilizes existing compressors to transform electricity into potential energy (pressure), existing pipelines or underground storage to store said potential energy, and adds new expander generators at pressure reduction points in the networkm to recover part of the energy used in compression and transform it into electricity. By adapting itself to widely available existing infrastructure, CGES recovers energy that is otherwise wasted in the gas value chain, reduces the cost of new facilities, and avoids many of the development huddles typically associated with other long-duration energy storage technologies (e.g., Compressed Air Energy Storage, CAES). This paper discusses the performance and economics associated with CGES as a standalone project and in combination with a thermal power plant, based on a concept for integration of the technology over an existing lateral pipeline transporting natural gas to an 85 MW combined heat and power plant that feeds power to a grid with increasing share of renewable power generation.

03 NATURAL GAS↗

Measurement of coherent vibrational dynamics with X-ray Transient Absorption Spectroscopy simultaneously at the Carbon K- and Chlorine L 2,3 - edges

X-ray Transient Absorption Spectroscopy (XTAS) is a powerful probe for ultrafast molecular dynamics. The evolution of XTAS signal is controlled by the shapes of potential energy surfaces of the associated core-excited states, which are difficult to directly measure. Here, we study the vibrational dynamics of Raman activated CCl 4 with XTAS targeting the C 1s and Cl 2p electrons. The totally symmetric stretching mode leads to concerted elongation or contraction in bond lengths, which in turn induce an experimentally measurable red or blue shift in the X-ray absorption energies associated with inner-shell electron excitations to the valence antibonding levels. The ratios between slopes of different core-excited potential energy surfaces (CEPESs) thereby extracted agree very well with Restricted Open-Shell Kohn-Sham calculations. The other, asymmetric, modes do not measurably contribute to the XTAS signal. The results highlight the ability of XTAS to reveal coherent nuclear dynamics involving < 0.01 Å atomic displacements and also provide direct measurement of forces on CEPESs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Ultrafast solvent-to-solute proton transfer mediated by intermolecular coherent vibrations

Ultrafast photoinduced excited-state proton transfer (ESPT) plays a crucial role in protecting biomolecules and functional materials from photodamage. However, the influence of solute-solvent interactions on ESPT dynamics remains under active investigation. Here, we present an ultrafast spectroscopic study of ESPT in the photobase 2-(2´-pyridyl)benzimidazole (PBI) in methanol. Ultrafast absorption spectroscopy, supported by quantum chemical calculations, reveals three distinct kinetic steps: (1) a 2.2 ps solvent-to-solute proton transfer, (2) subsequent nonradiative relaxation to the ground state within 31 ps, producing a vibrationally hot ensemble with substantial excess kinetic energy, and (3) equilibration as this energy dissipates into the surrounding solvent bath over 186 ps. Femtosecond-resolved dynamics exhibit oscillatory signals indicative of coherent wavepacket motion on the S 1 potential energy surface. A phase flip in the excited-state absorption maximum confirms this assignment. Fourier analysis resolves two dominant periods (∼117 fs and ∼340 fs), corresponding to in-plane and out-of-plane vibrational modes coupled between PBI and the hydrogen-bonded methanol molecule. The rapid dephasing ( < 300 fs) suggests that the nuclear wavefunction evolves on an anharmonic potential energy surface while traversing the ESPT reaction coordinate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Adsorbate Partition Functions via Phase Space Integration: Quantifying the Effect of Translational Anharmonicity on Thermodynamic Properties

A new method for computing anharmonic thermophysical properties for adsorbates on metal surfaces is presented. Classical Monte Carlo phase space integration is performed to calculate the partition function for the motion of a hydrogen atom on Cu(111). Here, a minima-preserving neural network potential energy surface is used within the integration routine. Two different sampling schema for generating the training data are presented, and two different density functionals are used. The results are benchmarked against direct state counting results by using discrete variable representation. The phase space integration results are in excellent quantitative agreement with the benchmark results. Additionally, both the discrete variable representation and the phase space integration results confirm that the motion of H on Cu(111) is highly anharmonic. The results were applied to calculate the free energy of dissociative adsorption of H 2 and the resulting Langmuir isotherms at 400, 800, and 1200 K in a partial pressure range of 0–1 bar. It shows that the anharmonic effects lead to significantly higher predicted surface site fractions of hydrogen.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Alaska's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Alaska had 487,637 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

Hawaii's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Hawaii had 893,995 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030.1 These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

Delaware's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Delaware had 615,804 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

Maine's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Maine had 857,677 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

Montana's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Montana had 672,413 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

Vermont's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Vermont had 406,641 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

Wyoming's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Wyoming had 367,435 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

Massachusetts's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Massachusetts had 4,614,016 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

Alabama's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Alabama had 3,150,156 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

Arizona's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Arizona had 4,611,844 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

Arkansas's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Arkansas had 1,915,575 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030. These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗

Connecticut's Clean Energy Jobs Potential Through 2030

According to the U.S. Census Bureau, Connecticut had 2,345,997 people in its working population (15 to 64 years of age) in 2019. The graphs below show solar photovoltaic (PV), land-based wind, battery energy storage (BES), and energy efficiency job estimates in 2020, 2025, and 2030.1 These job estimates do not represent net job creation. Rather, they represent the size of the workforce required to achieve projected national deployment levels of each technology for 2025 and 2030 if the state captures the same proportion of jobs in the sector as it did in 2020.

clean energy↗