Cyberattack Forecasting System (CAFS)
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97 MATHEMATICS AND COMPUTING↗
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Single-Cell Transcriptomic Analysis of Tumor-Derived Fibroblasts and Normal Tissue-Resident Fibroblasts Reveals Fibroblast Heterogeneity in Breast Cancer
Cancer-associated fibroblasts (CAFs) are a prominent stromal cell type in solid tumors and molecules secreted by CAFs play an important role in tumor progression and metastasis. CAFs coexist as heterogeneous populations with potentially different biological functions. Although CAFs are a major component of the breast cancer stroma, molecular and phenotypic heterogeneity of CAFs in breast cancer is poorly understood. In this study, we investigated CAF heterogeneity in triple-negative breast cancer (TNBC) using a syngeneic mouse model, BALB/c-derived 4T1 mammary tumors. Using single-cell RNA sequencing (scRNA-seq), we identified six CAF subpopulations in 4T1 tumors including: 1) myofibroblastic CAFs, enriched for α-smooth muscle actin and several other contractile proteins; 2) ‘inflammatory’ CAFs with elevated expression of inflammatory cytokines; and 3) a CAF subpopulation expressing major histocompatibility complex (MHC) class II proteins that are generally expressed in antigen-presenting cells. Comparison of 4T1-derived CAFs to CAFs from pancreatic cancer revealed that these three CAF subpopulations exist in both tumor types. Interestingly, cells with inflammatory and MHC class II-expressing CAF profiles were also detected in normal breast/pancreas tissue, suggesting that these phenotypes are not tumor microenvironment-induced. This work enhances our understanding of CAF heterogeneity, and specifically targeting these CAF subpopulations could be an effective therapeutic approach for treating highly aggressive TNBCs.
60 APPLIED LIFE SCIENCES↗
Heterogeneous response of cancer-associated fibroblasts to the glucose deprivation through mitochondrial calcium uniporter
Highlights: • CAFs from a tumor mass are heterogeneous under the glucose deficient condition. • CAFs survive under glucose deficient condition by activation of TGF-β and calcium. • Calcium influx to mitochondria is critical for survival of glucose-deficient CAFs. • MCU in CAFs could be a feasible target for the development of anticancer drugs. Cancer-associated fibroblasts (CAFs) are an abundant component of the tumor microenvironment and have distinct features from normal fibroblasts (NFs). However, the discriminative nature of heterogeneous CAFs under glucose starvation remains unknown. In this study, we investigated the changes in the mitochondrial calcium concentration and relevant intracellular machinery in CAFs under glucose-deficient conditions. Xenografted tumor masses were dissected into multiple pieces and subjected to the CAF isolation using magnetically activated cell sorting (MACS). NFs were separated from the normal lung and skin. Under glucose starvation, CAFs from the tumor mass exhibited heterogeneity in cell proliferation, ATP production and calcium concentration. Compared to NFs, mitochondrial calcium concentration was significantly higher in glucose-starved CAFs with upregulation of mitochondrial calcium uniporter (MCU) that led to enhancement of ATP production and cell growth. Intriguingly, treatment of glucose-starved CAFs with oligomycin increased apoptosis by disrupted calcium homeostasis following overactivation of the mPTP. Moreover, oligomycin-induced apoptosis was mitigated by calcium chelation. This study demonstrated that the discriminative calcium influx to mitochondria through MCU coordinated cell growth and apoptosis in glucose-starved CAFs but not in NFs.
60 APPLIED LIFE SCIENCES↗
Toughening Sm–Co sintered magnets via microstructure modification with additives
We report the mechanical properties of the brittle Smsingle bondCo permanent magnets are of great practical significance. However, studies on the magnets have mostly focused on their magnetic properties. This paper reports the modified microstructure and refined unimodal grain size, enhanced flexural strength, and magnetic properties of Sm 2 (Co,Fe,Cu,Zr) 17 sintered magnets doped with La 2 O 3 , MgO, and CaF 2 fine particulates. The correlations between microstructure, phase composition, and mechanical and magnetic properties were studied. Doping of a small amount (e.g., 0.5–3 wt%) of La 2 O 3 , MgO, or CaF 2 fine particulates could significantly refine the unimodal grain sizes of the Smsingle bondCo magnets via the Zener pinning effect. Moreover, doping significantly improved the flexural strengths σ of the magnets. For example, the σ values of the magnets with 0.5 wt% MgO, 1 wt% La 2 O 3 , and 1 wt% CaF 2 were approximately 65%, 63%, and 42% higher than that of the reference magnet, respectively. Micromechanical simulations revealed that the fine particles of La 2 O 3 could deflect crack growth, while the CaF 2 particles could attract or arrest cracks during the fracture process. The mechanical strengthening effect was mainly due to grain size refinement. The Smsingle bondCo magnets with 0.5–1.5 wt% CaF2 and 0.5 wt% La 2 O 3 exhibited excellent magnetic properties while doping 1–3 wt% La2O3 and 0.5–3 wt% MgO deteriorated magnetic performance. The rational design of CaF 2 - or La 2 O 3 -doped microstructure can be an economical and effective method for producing toughened Sm–Co sintered magnets with high magnetic performance.
36 MATERIALS SCIENCE↗
Cadherin 11 Promotes Immunosuppression and Extracellular Matrix Deposition to Support Growth of Pancreatic Tumors and Resistance to Gemcitabine in Mice
Pancreatic ductal adenocarcinomas (PDACs) are characterized by fibrosis and an abundance of cancer-associated fibroblasts (CAFs). Here, we investigated strategies to disrupt interactions among CAFs, the immune system, and cancer cells, focusing on adhesion molecule CDH11, which has been associated with other fibrotic disorders and is expressed by activated fibroblasts. We compared levels of CDH11 messenger RNA in human pancreatitis and pancreatic cancer tissues and cells with normal pancreas, and measured levels of CDH11 protein in human and mouse pancreatic lesions and normal tissues. We crossed p48-Cre;LSL-Kras G12D/+ ;LSL-Trp53 R172H/+ (KPC) mice with CDH11-knockout mice and measured survival times of offspring. Pancreata were collected and analyzed by histology, immunohistochemistry, and (single-cell) RNA sequencing; RNA and proteins were identified by imaging mass cytometry. Some mice were given injections of PD1 antibody or gemcitabine and survival was monitored. Pancreatic cancer cells from KPC mice were subcutaneously injected into Cdh11 +/+ and Cdh11 –/– mice and tumor growth was monitored. Pancreatic cancer cells (mT3) from KPC mice (C57BL/6), were subcutaneously injected into Cdh11 +/+ (C57BL/6J) mice and mice were given injections of antibody against CDH11, gemcitabine, or small molecule inhibitor of CDH11 (SD133) and tumor growth was monitored. Levels of CDH11 messenger RNA and protein were significantly higher in CAFs than in pancreatic cancer epithelial cells, human or mouse pancreatic cancer cell lines, or immune cells. KPC/Cdh11 +/– and KPC/Cdh11 –/– mice survived significantly longer than KPC/Cdh11 +/+ mice. Markers of stromal activation entirely surrounded pancreatic intraepithelial neoplasias in KPC/Cdh11 +/+ mice and incompletely in KPC/Cdh11 +/– and KPC/Cdh11 –/– mice, whose lesions also contained fewer FOXP3 + cells in the tumor center. Compared with pancreatic tumors in KPC/Cdh11 +/+ mice, tumors of KPC/Cdh11 +/– mice had increased markers of antigen processing and presentation; more lymphocytes and associated cytokines; decreased extracellular matrix components; and reductions in markers and cytokines associated with immunosuppression. Administration of the PD1 antibody did not prolong survival of KPC mice with 0, 1, or 2 alleles of Cdh11. Gemcitabine extended survival of KPC/Cdh11 +/– and KPC/Cdh11 –/– mice only or reduced subcutaneous tumor growth in mT3 engrafted Cdh11 +/+ mice when given in combination with the CDH11 antibody. A small molecule inhibitor of CDH11 reduced growth of pre-established mT3 subcutaneous tumors only if T and B cells were present in mice. Knockout or inhibition of CDH11, which is expressed by CAFs in the pancreatic tumor stroma, reduces growth of pancreatic tumors, increases their response to gemcitabine, and significantly extends survival of mice. CDH11 promotes immunosuppression and extracellular matrix deposition, and might be developed as a therapeutic target for pancreatic cancer.
59 BASIC BIOLOGICAL SCIENCES↗
Designing a GIS-based supply chain for producing carinata-based sustainable aviation fuel in Georgia, USA
Carinata is a potential crop for sustainable aviation fuel (SAF) production in the southern USA. However, as a novel crop, the cost-effectiveness and environmental feasibility of carinata feedstock are unknown, and there are questions about the optimal supply chain configuration for carinata-based SAF production. This study aims to design a supply chain model for carinata-based SAF production by optimizing the location of farms and facilities (e.g. storage units, crushing mills, biorefineries) for a minimum transportation cost under a set of supply and demand conditions. An integrated mixed-integer linear programming (MILP) model was combined with geographical information system (GIS) analysis to design a spatially explicit supply chain configuration. The GIS-based network analysis considered all of the counties in Georgia to set the candidate locations of carinata farms and facilities, and determined minimum cost and emission routes between those counties and the airport using existing transportation networks and modes (e.g. road, rail and pipeline). The MILP model determined the final selection of the farms and the number of facilities and their locations over those minimum-cost routes. With this supply chain configuration, the minimum price of SAF was $\$$0.92 L –1 , which is $\$$0.44 higher than conventional aviation fuel (CAF). The associated carbon intensity of SAF was estimated at 940.7 g CO 2 e L –1 , a reduction of 66% relative to the carbon intensity of equivalent CAF. The study found that a carbon tax (or subsidy) of $\$$230.48 t CO 2 e –1 would be needed to overcome the cost differential with CAF and promote carinata-based SAF in Georgia.
09 BIOMASS FUELS↗
Supply chain optimization of sustainable aviation fuel from carinata in the Southeastern United States
We report carinata is a purpose-grown oilseed feedstock for renewable fuels, including sustainable aviation fuel (SAF) that can replace conventional aviation fuel (CAF). Given carinata is a new crop in the Southeastern United States, it is crucial to analyze its sustainability from a supply chain perspective. This study developed a mixed-integer linear programming (MILP) model and simulated it for 20 years, starting from a farm (county-level data) and ending at the airport. About 2.06 million ha in Alabama, Florida, and Georgia combined were found suitable for carinata production. Given the three-year rotation period, about 0.69 million hectares can be cultivated annually, approximately 65% of which was in Georgia. About 2.4% of the combined SAF annual demand of four major airports (about 210 thousand t) in the study area is satisfied at that level of carinata cultivation. However, all available SAF was supplied to the Atlanta airport as this decision minimizes the supply chain cost. A total of 1343 storage units, one oil extraction mill, and one biorefinery were needed to meet the overall demand. We found that SW Georgia is the top supplier of carinata seeds. The unit cost of production and carbon intensity were estimated to be $\$$0.89 L -1 (or $\$$26.79 GJ -1 ) and 0.91 kg CO 2 e L -1 (or 27.28 kg CO 2 e GJ -1 ), respectively. This carbon intensity of carinata-based SAF was 67.8% lower than that of CAF. With variations included in SAF demand, yield, and soil carbon sequestration, carbon savings remained between 66.5% and 67.8%. Given the GHG advantage of SAF over CAF, there is justification for subsidies required to make SAF competitive.
10 SYNTHETIC FUELS↗
Effects of Methylating Imidazolium-Based Ionic Liquids on Viscosity: New Insights from the Compensated Arrhenius Formalism
Methylation of the C(2) carbon on imidazolium-based room temperature ionic liquids (RTILs) causes an unexpected increase in viscosity when paired with the anion bis(trifluoromethylsulfonamide) [Tf 2 N] – , but the viscosity decreases when the methylated imidazolium is paired with a tetracyanoborate [B(CN) 4 ] – anion. Herein, this paper investigates these different observations in viscosity using the compensated Arrheniusformalism (CAF) for fluidity (inverse viscosity), which assumes fluidity to be a thermally activated process. CAF activation energies are determined for imidazolium [Tf 2 N] – and methylated imidazolium [Tf 2 N] – and compared to imidazolium [B(CN) 4 ] – and methylated imidazolium [B(CN) 4 ] – . The results show that the activation energy increases with methylation for [Tf 2 N] – , but it decreases with methylation for [B(CN) 4 ] – . The CAF results also yield information concerning the entropy of activation, which are compared for the two systems
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Frequency reproducibility of solid-state thorium-229 nuclear clocks
Solid-state thorium-229 ( 229 Th) nuclear clocks are set to provide new opportunities for precision metrology and fundamental physics. Taking advantage of inherent low sensitivity of a nuclear transition to its environment, orders of magnitude more emitters can be hosted in a solid-state crystal compared with current optical lattice atomic clocks. Furthermore, solid-state systems needing only simple thermal control are key to the development of field-deployable compact clocks. Here we explore and characterize the frequency reproducibility of the 229 Th:CaF 2 nuclear clock transition, a key performance metric for all clocks. We measure the transition linewidth and centre frequency as a function of the doping concentration, temperature and time. We report the concentration-dependent inhomogeneous linewidth of the nuclear transition, limited by the intrinsic host crystal properties. We determine an optimal working temperature for the 229 Th:CaF 2 nuclear clock at 196(5) K, at which the first-order thermal sensitivity vanishes. This would enable in situ temperature co-sensing using different quadrupole-split lines, reducing the temperature-induced systematic shift below the 10 −18 fractional frequency uncertainty level. At 195 K, the reproducibility of the nuclear transition frequency is 220 Hz (fractionally 1.1 × 10 −13 ) for two differently doped 229 Th:CaF 2 crystals over 7 months. Furthermore, these results form the foundation for understanding, controlling and harnessing the coherent nuclear excitation of 229 Th in solid-state hosts and for their applications in constraining temporal variations of fundamental constants.
Atomic and molecular physics↗
Loss of Cadherin-11 in pancreatic ductal adenocarcinoma alters tumor-immune microenvironment
Pancreatic ductal adenocarcinoma (PDAC) is one of the top five deadliest forms of cancer with very few treatment options. The 5-year survival rate for PDAC is 10% following diagnosis. Cadherin 11 (Cdh11), a cell-to-cell adhesion molecule, has been suggested to promote tumor growth and immunosuppression in PDAC, and Cdh11 inhibition significantly extended survival in mice with PDAC. However, the mechanisms by which Cdh11 deficiency influences PDAC progression and anti-tumor immune responses have yet to be fully elucidated. To investigate Cdh11-deficiency induced changes in PDAC tumor microenvironment (TME), we crossed p48-Cre; LSL-Kras G12D/+ ; LSLTrp53 R172H/+ (KPC) mice with Cdh11 +/- mice and performed single-cell RNA sequencing (scRNA-seq) of the non-immune (CD45 - ) and immune (CD45 + ) compartment of KPC tumor-bearing Cdh11 proficient (KPC-Cdh11 +/+ ) and Cdh11 deficient (KPC-Cdh11 +/- ) mice. Our analysis showed that Cdh11 is expressed primarily in cancer-associated fibroblasts (CAFs) and at low levels in epithelial cells undergoing epithelial-to-mesenchymal transition (EMT). Cdh11 deficiency altered the molecular profile of CAFs, leading to a decrease in the expression of myofibroblast markers such as Acta2 and Tagln and cytokines such as Il6, Il33 and Midkine (Mdk). We also observed a significant decrease in the presence of monocytes/macrophages and neutrophils in KPC-Cdh11 +/- tumors while the proportion of T cells was increased. Additionally, myeloid lineage cells from Cdh11-deficient tumors had reduced expression of immunosuppressive cytokines that have previously been shown to play a role in immune suppression. In summary, our data suggests that Cdh11 deficiency significantly alters the fibroblast and immune microenvironments and contributes to the reduction of immunosuppressive cytokines, leading to an increase in anti-tumor immunity and enhanced survival.
59 BASIC BIOLOGICAL SCIENCES↗
Silicon Anodes with Improved Calendar Life Enabled By Multivalent Additives
Silicon is widely recognized as the most promising upgrade for graphite anodes due to its much higher capacity, natural abundance, and ability to be directly applied in the slurry-based, roll-to-roll production lines. However, in addition to the fast capacity decay, silicon anodes also suffer from inferior calendar life in practical applications due to the unstable solid-electrode interface (SEI). Until now, strategies to effectively improve the calendar life by tailored SEIs remain largely unclear, especially in high-Si content, zero-graphite anodes. Here, silicon anodes with superior calendar life are developed by adding small concentrations of multivalent salts into the baseline electrolyte. The Ca additive reacts with the F ions in the electrolyte, forming a layer of nanocrystalline CaF 2 that is closely coated around the silicon particles. The CaF 2 -enabled new SEI is strong and dense, which effectively protects the silicon core from side reactions, leading to lower capacity decay after calendar aging at high voltage. More importantly, the Ca additive is effective universally for all available commercial silicon or SiO sources. This study provides a feasible and low-cost solution for developing silicon anodes with long calendar life, paving the way towards commercially viable silicon anodes.
25 ENERGY STORAGE↗
X-ray Inspection Model Validation with Physical Dosimetry
A non-functional printed circuit board assembly was developed using ULTIboard and a simple computational transport model was created for use with the Monte Carlo software MCNP. EBT 3 film radiography was used to compare with Monte Carlo simulation to validate the board representation. The computational transport model was then revised to include connection pins, solder balls, highly attenuating internal structures, and copper trace distribution. Results from the revised model were compared to the EBT 3 films to observe improvements to dose profiles. It was found that this method was useful in verifying the placement of components, as the dose profiles were observed to follow the same trends. The experiment was then repeated using XRQA 2 films to achieve the same level of contrast with 1% the dose of EBT 3 films. It was found that high contrast may be achieved using these films to identify major issues with the model geometry, at a cost of dose profile accuracy. A second validation method was applied to the model using 37 CaF 2 thermoluminescent dosimeters (TLDs). TLD measurements were compared with the simplified and complex transport models to identify the features that have the greatest impact on simulation accuracy. The TLD calibration to CaF 2 was found to be accurate within 5.6%, while calibration to dose in Si was found to be accurate within 4.7%. Finally, it was observed that the accurate representation of solder balls and proper modeling of highly attenuating internal structures had the greatest impact on simulation accuracy.
61 RADIATION PROTECTION AND DOSIMETRY↗
Enhanced detection of volatile organic compounds (VOCs) by caffeine modified carbon nanotube junctions
Detection of vapor phase analytes and gas molecules is primarily essential for numerous applications including medical diagnostic, environmental monitoring, chemical threat detection, food quality control, and chemical warfare agents. Here, we developed Caffeine functionalized carbon nanotubes (CNTs) random network based vapor quantum resistive sensors (vQRSs) for volatile organic compounds (VOCs) detection. The localized transmission electron microscopy (TEM) image and energy dispersive X-ray spectroscopy (EDS) confirm migration of caffeine to CNT–CNT junction (CNTj). We have recorded more than one order of magnitude higher sensitivity and unique selectivity towards selective VOCs (e.g., acetone, toluene, ethanol, methanol, etc.) with short response time (few seconds) for caffeine modified CNT junction (Caf-CNTj) vQRSs. Molecular dynamics (MD) calculations suggest that the sensitivity of the sensor is diffusion limited, with an advective contribution for ethanol. Furthermore, the designed Caf-CNTj sensors can potentially be important candidate to be a part of electronic nose used for various application such as breath analysis and food quality monitoring.
36 MATERIALS SCIENCE↗
Surface Energy Balance Responses to Radiative Forcing in the Central Arctic From MOSAiC and Models
The Arctic surface energy budget (SEB) couples the atmosphere with the sea ice, making it useful for both studying surface processes as well as evaluating models. Improved understanding of atmosphere-ice interactions is required to improve models, requiring year-round observations to address seasonally dependent biases. This work uses novel observations from the MOSAiC expedition to quantify the responses of surface fluxes to radiative forcing over sea ice throughout a complete annual cycle. We identify two primary regimes of flux response: an ice growth regime in winter and an ice melt regime in summer. In the growth regime, changes in radiative forcing impact upwelling longwave, sensible heat, and subsurface heat fluxes, whereas in the melt regime changes in radiative forcing primarily alter the amount of melt and subsurface transmission because the surface temperature is fixed. These observed responses of surface fluxes to radiative forcing are used to evaluate seven weather forecast models during the ice growth regime. In most models, the responses of surface fluxes to radiative forcing do not match observations. Many models also have biased downwelling longwave. One model (the Coupled Arctic Forecast System; CAFS) adequately captures both the mean radiative forcing and the flux responses in winter. CAFS is further evaluated against observations spanning the full MOSAiC year, demonstrating sufficient agreement to provide a more generalized understanding of these SEB process relationships across the Arctic.
54 ENVIRONMENTAL SCIENCES↗
Determination of fluorine distribution in shark teeth by laser-induced breakdown spectroscopy
Quantifying the chemical composition of fast-growing hard tissues in the environment can shed valuable information in terms of understanding ecosystems both prehistoric and current. Changes in chemical composition can be correlated with environmental conditions and can provide information about the organism's life. Sharks can lose 0.1 to 1.1 teeth/day, depending on species, which offers a unique opportunity to record environmental changes over a short duration of time. Shark teeth contain a biomineral phase that is made up of fluorapatite [Ca 5 (PO 4 ) 3 F], and the F distribution within the tooth can be correlated to tooth hardness. Typically, this is determined by bulk acid digestion, energy-dispersive X-ray spectroscopy (EDS), or wavelength-dispersive spectroscopy. Here we present laser-induced breakdown spectroscopy (LIBS) as an alternative and faster approach for determining F distribution within shark teeth. Using a two-volume laser ablation chamber (TwoVol3) with innovative embedded collection optics for LIBS, shark teeth were investigated from sand tiger (Carcharias Taurus), tiger (Galeocerdo Cuvier), and hammerhead sharks (Sphyrnidae). Fluorine distribution was mapped using the CaF 603 nm band (CaF, Β 2 Σ + → X 2 Σ + ) and quantified using apatite reference materials. In addition, F measurements were cross referenced with EDS analyses to validate the findings. Distributions of F (603 nm), Na (589 nm), and H (656 nm) within the tooth correlate well with the expected biomineral composition and expected tooth hardness. This rapid methodology could transform the current means of determining F distribution, particularly when large sample specimens (350 mm 2 , presented here) and large quantities of specimens are of interest.
36 MATERIALS SCIENCE↗
Three-dimensional stacking of canted antiferromagnetism and pseudospin current in undoped Sr 2 IrO 4 : Symmetry analysis and microscopic model realization
Recent optical second-harmonic generation experiments observed unexpected broken spatial symmetries in the undoped spin-orbit Mott insulator Sr2 IrO4, leading to intensive debates on the nature of its ground state. Here we propose that it is a canted antiferromagnetism (CAF) with a hidden order of circulating staggered pseudospin current. Symmetry analysis shows that a proper c-axis stacking of the CAF and the pseudospin current lead to a magnetoelectric coexistence state that breaks the twofold rotation, inversion, and time-reversal symmetries, consistent with experimental observations. We construct a three-dimensional Hubbard model with spin-orbit coupling and structural distortion for the five localized 5d Wannier orbitals centered at Ir sites and demonstrate the microscopic realization of the desired coexistence state in a wide range of band parameters via a combination of self-consistent Hartree-Fock and variational calculations.
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
Laser Excitation of the Th-229 Nucleus
The 8.4 eV nuclear isomer state in Th-229 is resonantly excited in Th-doped CaF 2 crystals using a tabletop tunable laser system. A resonance fluorescence signal is observed in two crystals with different Th-229 dopant concentrations, while it is absent in a control experiment using Th-232. The nuclear resonance for the Th 4 + ions in Th: CaF 2 is measured at the wavelength 148.3821(5) nm, frequency 2020.409(7) THz, and the fluorescence lifetime in the crystal is 630(15) s, corresponding to an isomer half-life of 1740(50) s for a nucleus isolated in vacuum. These results pave the way toward Th-229 nuclear laser spectroscopy and realizing optical nuclear clocks. Published by the American Physical Society 2024
Physics↗
Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering (SRO) in complex liquids such as molten salts, slag in metal processing, and electrolytic solutions. Here, the present work implements the MQMQA into the Python based open-source software PyCalphad for thermodynamic calculations. This endeavor facilitates the development of MQMQA-based thermodynamic database with uncertainty quantification (UQ) and propagation (UP) using the open-source software ESPEI. A new database structure based on Extensible Markup Language (XML) is proposed for ESPEI evaluation of MQMQA model parameters. Using the KF-NiF 2 , KCl-NaCl-MgCl 2 , and CaCl 2 -CaF 2 -LiCl-LiF salt systems as examples, we demonstrate the successful implementation of MQMQA in PyCalphad through thermodynamic calculations of Gibbs energy, equilibrium quadruplet fractions, and phase diagram, as well as database development with UQ and UP using ESPEI. Furthermore, as an application of the present implementation, both the LiF–TbF 3 and LiF-HoF 3 systems have been modeled by MQMQA for the first time, which are in good agreement with experiments. The present implementation hence offers an open-source capability for performing CALPHAD modeling for complex liquids with SRO using MQMQA plus a new XML database structure.
36 MATERIALS SCIENCE↗