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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Ion pair extractant selective for LiCl and LiBr

Improved methods for achieving the selective extraction of lithium salts from lithium sources, including rocky ores, salt-lake brines, and end-of-life lithium-ion batteries, could help address projected increases in the demand for lithium. Here, we report an ion pair receptor (2) capable of extracting LiCl and LiBr into an organic receiving phase both from the solid state and from aqueous solutions. Ion pair receptor 2 consists of a calix[4]pyrrole framework, which acts as an anion binding site, linked to a phenanthroline cation binding motif via ether linkages. Receptor 2 binds MgBr 2 and CaCl 2 with high selectivity over the corresponding lithium salts in a nonpolar aprotic solvent. The preference for Mg 2+ and Ca 2+ salts is reversed in polar protic media, allowing receptor 2 to complex LiCl and LiBr with high selectivity and affinity in organic media containing methanol or water. The effectiveness of receptor 2 as an extractant for LiCl and LiBr under liquid–liquid extraction (LLE) conditions was found to be enhanced by the presence of other potentially competitive salts in the aqueous source phase.

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

Case Study of Integrating High-Temperature Heat Pump with LiBr-H2O Absorption Chiller for Data Center Liquid Cooling

Data centers (DCs) are physical infrastructures that support artificial intelligence workloads. The rapid growth of artificial intelligence is putting substantial pressure on the US power grid. Most of electricity consumed by IT equipment, accounting for 50%-60% of total DC power, ultimately becomes waste heat. This heat is dissipated by DC’s cooling facilities, accounting for an additional 30%-40% of total DC power. Recovering and repurposing this waste heat offers a significant opportunity to enhance energy efficiency and reduce operating costs of DCs. One potential pathway is converting heat to cold using thermal-driven absorption chillers, therefore, reducing the power consumption in DC cooling facilities. Existing studies mainly demonstrate the technical and economic feasibility of repurposing DC’s waste heat for cooling applications but provide limited technical details on how to integrate the thermal-driven absorption chillers with DC cooling systems. In addition, the low-grade waste heat available from DCs must be upgraded to higher temperatures suitable for absorption chillers. This paper presents a case study on integrating high-temperature heat pumps with a LiBr-H2O absorption chiller to use DC waste heat for cooling. A thermodynamic model of single-effect, LiBr-H2O absorption chiller and an empirical model of high-temperature heat pumps were built. The case study considers ASHRAE W17 liquid-cooled DC, with facility service water supplied at 17.0℃ and returned at 25.3℃. The thermal behaviors of absorption chiller components were predicted for the generation temperature ranging from 75.0℃ to 115.0℃. Based on the available waste heat in the integrated system, two waste heat recovery strategies were evaluated: a facility service water-based strategy and cooling water-based strategy. Results indicated that the cooling water-based strategy achieves higher Coefficient of Performance (COPs) than the facility service water-based strategy. The relatively low cooling COPs of single-effect LiBr-H2O absorption chillers could be offset by high heating COP of high temperature heat pumps. The maximum cooling COP of absorption chiller and the overall COP of integrated systems occur at lower generation temperatures, but these conditions also yield lower cooling capacities. In practice, system operation should balance the trade-off between the COP and cooling capacity

Wang, Pengtao [ORNL] (ORCID:0000000214713429)↗
DOE OSTI2020

Thermodynamic Modeling of Aqueous LiCl, LiBr, LiI, and LiNO 3 Solutions

Thermodynamic models are essential to facilitate the advancement of process design, optimization, and operation of electrolyte systems. In this work, a comprehensive thermodynamic framework based on the Electrolyte Nonrandom Two-Liquid model is developed to calculate phase equilibria behavior and salt solubility of aqueous LiCl, LiBr, LiI, and LiNO 3 solutions. The model describes the non-ideality of the electrolyte solutions by using two binary interaction parameters for each electrolyte-molecule pair in the system. Each binary interaction parameter is further expressed with up to three temperature coefficients which are regressed from experimental data. To take into account the hydration of lithium ion, two separate chemistries for the dissociation of lithium salts are investigated. In the first case, the lithium ion is considered as a bare ion, Li + , while in the second case hydration of the lithium ion from Li + to Li(H 2 O) + is considered. Here, the calculated thermodynamic properties compare adequately with the experimental data for both sets of chemistries for concentrations up to saturation and temperatures from 273.15 K up to 623.15 K. Moderate to significant improvements are observed with the incorporation of the hydration chemistry for aqueous LiCl, LiBr, and LiI solutions when compared to the non-hydrated lithium ion model results.

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

Materials Data on LiBr by Materials Project

LiBr is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Br1- atoms to form a mixture of corner and edge-sharing LiBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Br bond lengths are 2.76 Å. Br1- is bonded to six equivalent Li1+ atoms to form a mixture of corner and edge-sharing BrLi6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBr by Materials Project

LiBr is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Br1- atoms to form corner-sharing LiBr4 tetrahedra. All Li–Br bond lengths are 2.56 Å. Br1- is bonded to four equivalent Li1+ atoms to form corner-sharing BrLi4 tetrahedra.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Measured performance of a 3 ton LiBr absorption water chiller and its effect on cooling system operation

A three ton lithium bromide absorption water chiller was tested for a number of conditions involving hot water input, chilled water, and the cooling water. The primary influences on chiller capacity were the hot water inlet temperature and the cooling water inlet temperature. One combination of these two parameters extended the output to as much as 125% of design capacity, but no combination could lower the capacity to below 60% of design. A cooling system was conceptually designed so that it could provide several modes of operation. Such flexibility is needed for any solar cooling system to be able to accommodate the varying solar energy collection and the varying building demand. It was concluded that a three-ton absorption water chiller with the kind of performance that was measured can be incorporated into a cooling system such as that proposed, to provide efficient cooling over the specified ranges of operating conditions.

Namkoong, D.↗
NASA NTRS1976

Measured performance of a 3-ton LiBr absorption water chiller and its effect on cooling system operation

A 3-ton lithium bromide absorption water chiller was tested for a number of conditions involving hot-water input, chilled water, and the cooling water. The primary influences on chiller capacity were the hot water inlet temperature and the cooling water inlet temperature. One combination of these two parameters extended the output to as much as 125% of design capacity, but no combination could lower the capacity to below 60% of design. A cooling system was conceptually designed so that it could provide several modes of operation. Such flexibility is needed for any solar cooling system to be able to accommodate the varying solar energy collection and the varying building demand. It is concluded that a 3-ton absorption water chiller with the kind of performance that was measured can be incorporated into a cooling system such as that proposed, to provide efficient cooling over the specified ranges of operating conditions.

Namkoong, D.↗
DOE OSTI2021

Thermal performance of an absorption-assisted two-stage ejector air-to-water heat pump

In this work, a gas-fired air-to-water ejector heat pump (EHP) for domestic hot water production is proposed and analyzed thermodynamically. The COP of the EHP is improved by using binary fluids (HFE7500 and water), and the high backpressure in the primary ejector (first-stage) is actively controlled by either a second-stage ejector and/or a LiBr-H 2 O absorption subsystem. A thermodynamic model is established for analysis and performance evaluation. A case study shows the backpressure of the first-stage ejector is reduced by 53.5%, and the backpressure control using the second-stage ejector increases the system COP by 21.0% compared with that using LiBr-H 2 O absorption. Parametric studies are conducted to investigate the roles of the first-stage ejector, the second-stage ejector, and the LiBr-H 2 O absorption subsystem. The first-stage ejector plays a dominant role in the EHP system performance. The EHP’s heating COP can reach 2.0 with an entrainment ratio of 0.12 in the first-stage ejector. EHP performance can be improved with a high entrainment ratio and a low-temperature primary working fluid in the first-stage and second-stage ejectors, a low condensation temperature in the first-stage ejector, and a high generating temperature and a low concentration of the LiBr-H 2 O solution.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2022

Alkali metal halide–coated perovskite redox catalysts for anaerobic oxidative dehydrogenation of n -butane

Oxidative dehydrogenation (ODH) of n-butane has the potential to efficiently produce butadiene without equilibrium limitation or coke formation. Despite extensive research efforts, single-pass butadiene yields are limited to <23% in conventional catalytic ODH with gaseous O 2 . This article reports molten LiBr as an effective promoter to modify a redox-active perovskite oxide, i.e., La 0.8 Sr 0.2 FeO 3 (LSF), for chemical looping–oxidative dehydrogenation of n-butane (CL-ODHB). Under the working state, the redox catalyst is composed of a molten LiBr layer covering the solid LSF substrate. Characterizations and ab initio molecular dynamics (AIMD) simulations indicate that peroxide species formed on LSF react with molten LiBr to form active atomic Br, which act as reaction intermediates for C–H bond activation. Meanwhile, molten LiBr layer inhibits unselective CO 2 formation, leading to 42.5% butadiene yield. The redox catalyst design strategy can be extended to CL-ODH of other light alkanes such as iso-butane conversion to iso-butylene, providing a generalized approach for olefin production.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Thermodynamic modeling of aqueous lithium salt solutions with association electrolyte nonrandom two-liquid activity coefficient model

The high charge density of lithium ion and the resulting strong association phenomena make thermodynamic modeling of aqueous lithium electrolyte solutions extremely challenging. In this study, the association electrolyte nonrandom two-liquid activity coefficient model of Lin et al. (AIChE J. 2022, 68(2), e17422) is utilized to correlate and predict thermodynamic properties and solubility behavior of aqueous single electrolyte solutions of LiCl, LiBr, LiI, and LiNO 3 , and their mixed electrolyte solutions. Capturing self-association of water, cross-association of ion and water for hydration, and cross-association of cation and anion for ion-pairing, the association model accurately represents the literature experimental data up to saturation concentrations and at the temperature ranging from 263 K to 523 K. Here, this study further investigated the effect of anions of the lithium salts, and re-confirmed that the order of solution non-ideality as LiI > LiBr > LiCl > LiNO 3 because the anions with stronger association strengths are more likely to form ion pairs and thus lower the mean ionic activity coefficients.

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

Thermodynamic and Kinetic Barriers Limiting Solid-State Reactions Resolved through In Situ Synchrotron Studies of Lithium Halide Salts

Although halide salts such as LiCl and LiBr are routinely used as a source of Li ions during ion exchange reactions, a detailed understanding of the processes controlling the rates of these reactions is presently lacking. Recently, it has been discovered that the rate limiting barriers for ion exchange are commonly associated with these salts rather than the ceramic target of ion exchange, making it important to quantitatively understand of salt processes. Here it is demonstrated that in situ synchrotron studies of ion exchange reactions can be used to precisely quantify the thermodynamic activation energies associated with these solid state reactions in a manner that can be directly compared with predictions from density functional theory (DFT). While the temperature dependence of the LiCl reaction rate is found to be set by a barrier associated with ion hopping, it was discovered that for LiBr it is also affected by the defect formation energy – an energy found to be substantially lower than predicted by DFT. Furthermore, it is shown that when reaction rates for different relative amounts of reactants are varied, it is possible to identify the rate-limiting reagent and to elucidate an overall scaling relationship that controls the concentration-dependence of the reaction rate. Also, it is demonstrated that global fits across doped and undoped salts can be used to probe both intrinsic and extrinsic vacancy concentrations. This improved understanding of ion exchange mechanisms can be used to accelerate ion exchange reaction rates by orders of magnitude. In conclusion, the techniques demonstrated here can be broadly applied to probe the kinetics and thermodynamics of solid state reactions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBBr2 by Materials Project

LiBrBBr crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four boron molecules, four hydrobromic acid molecules, and one LiBr framework. In the LiBr framework, Li is bonded to four equivalent Br atoms to form corner-sharing LiBr4 tetrahedra. All Li–Br bond lengths are 3.12 Å. Br is bonded to four equivalent Li atoms to form corner-sharing BrLi4 tetrahedra.

36 MATERIALS SCIENCE↗