Construction of Ternary Phase Diagrams: Application of Quantitative NMR

Telford, Richard; Obule, Whitney; Seaton, Colin C.

doi:10.1021/acs.cgd.1c01311

Cited by 4 publications

(3 citation statements)

References 26 publications

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“…First, we analyze the historical per capita CO 2 emissions versus per capita GDP of economies of the world between 1980 and 2022 to determine if there is any recognizable trends (Figure a). Next, we plot the history of their energy mix in a ternary diagram , with coal, oil-and-gas and REN as apexes, thus visualizing their pathways of energy transition (Figure b). From this analysis, we recognize discernible pathways of energy mix during the energy transition of economies.…”

Section: Methodsmentioning

confidence: 99%

A Longitudinal Study on the History of Energy Transition and Its Implications on Global Decarbonization

Lau,

Tsai

2024

Energy Fuels

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A longitudinal study on per capita CO 2 emissions of 164 economies over four decades shows that there is an inverted U-shape relationship between per capita CO 2 emissions and per capita gross domestic product (GDP), as proposed by the environmental Kuznets curve. In general, an economy goes through three stages of energy transition based on its per capita GDP. When an economy's per capita GDP is less than $7000, change in per capita CO 2 emission exceeds or tracks the change in per capita GDP. When an economy's per capita GDP is between $7000 and $24,000, per capita CO 2 emission either tracks or lags behind per capita GDP. When an economy's per capita GDP exceeds $25,000, its per capita CO 2 emission is decoupled from per capita GDP and even decrease. Furthermore, the evolution of energy mix of an economy can be displayed in a ternary diagram, with coal, oil-andgas, and renewable and nuclear energies (REN) at the apexes. Results show that an economy's energy mix generally follows the trend going from coal-dominated to oiland-gas-dominated and then REN-dominated. However, the rate of change in energy mix is slow and is less than one percent point per year for many economies, and therefore, relying solely on REN to replace fossil fuels to achieve net zero by 2050 is impractical. Other options including carbon capture and storage will be needed. An energy mix index is introduced, which can be used to track an economy's progress toward replacing fossil fuels by REN for primary energy consumption.

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Section: Methodsmentioning

confidence: 99%

A Longitudinal Study on the History of Energy Transition and Its Implications on Global Decarbonization

Lau,

Tsai

2024

Energy Fuels

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“…The formation of co-crystal/double salt is attracting research interest due to its important applications in enhancing physicochemical or even mechanical properties of final crystalline products, for instance, its stability, solubility, hygroscopicity, ecology, and so on. − Burkeite is an inorganic co-crystal [Na 6 SO 4(2– y ) CO 3(1+ y ) , where y varies between −0.25 and +0.5] that has been historically intensive researched by the detergent industry. − One of the merits of Burkeite is that its stability is superior to both mother salts, such as no hydrates form, which is easier to store as a final product. Burkeite crystals usually grow into an agglomerated block-like shape.…”

Section: Introductionmentioning

confidence: 99%

Novel Application of an In Situ Raman Technique for a Co-Crystal Ternary Phase Diagram Determination

Zou

Lai

2023

Crystal Growth & Design

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Chemometric models were established using the Raman spectroscopy technique for in situ composition analysis of multi-component/ multi-phase inorganic mixtures. The X-ray powder diffraction technique was then used to validate chemometric models. Subsequently, a novel method was developed to determine a co-crystal ternary phase diagram of an inorganic sodium salt system. The common method to determine a ternary phase diagram requires analyzing the composition of liquid and solid phases of each constituent separately. It is a time-consuming process, often with a certain level of inaccuracy depending on which analytical techniques are applied, i.e., chemical analysis during the solid−liquid separation will have weight loss especially for high-temperature processes. However, the in situ Raman technique is able to capture the dynamic changes during the operation, especially for fast processes, which helps to understand and quantify the realtime evolution of the chemicals/crystalline in the system without being influenced by sample preparation and methodology operation conditions. In addition, it is a faster method to characterize equilibrium systems as it quantifies when equilibrium is achieved. In this study, an isothermal ternary phase diagram was rapidly achieved by applying the in situ Raman technique together with the chemometric models. With this new approach, the composition information of each constituent was evaluated from this phase diagram over the operation time.

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“…These suspensions are represented by green squares in Figure . After equilibration, equilibrium solid phases can be identified (e.g., by XRPD) while liquid-phase composition can be determined (e.g., by HPLC, NMR, or via a mass balance). − The resulting phase compositions can then be used to draw tie lines and phase boundaries. With these established methods, obtaining a reliable phase diagram is time consuming, especially with more complex phase diagrams at multiple solvent compositions, as a large number of measurements are required.…”

Section: Introductionmentioning

confidence: 99%

Co-crystal Phase Diagram Determination by the Solution Addition Method

Svoboda

Venkatramanan

Jaap

et al. 2022

Crystal Growth & Design

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Multicomponent crystals such as co-crystals, salts, and solid solutions can be used to modify physical properties of active pharmaceutical ingredients. Phase diagrams of such multicomponent crystals are essential for crystallization process development, especially in the case where multiple solid phases may coexist. However, additional components and solid phases make phase diagrams more complex and their determination more time consuming. We propose to accelerate this process by identifying the eutectic points and constructing the rest of the phase diagram using thermodynamic models, informed by further measurements, if necessary. In this work, a novel solution addition method is proposed for determining the eutectic points in a cocrystal system. This method implements gradual compositional changes to traverse various regions of the phase diagram. Phase boundaries are determined by monitoring changes in the liquid phase (UV−vis) and solid phase (Raman), and eutectic points are obtained from intersection of phase boundaries. The results from solution addition are compared to those of an equilibration method, which combines gravimetry, XRPD, and NMR to identify the eutectic solution composition starting from a composition in the three-phase region of a co-crystal phase diagram. Both methods were able to locate all eutectic points, allowing construction of the ternary phase diagrams of benzoic acid and isonicotinamide in ethanol.

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Construction of Ternary Phase Diagrams: Application of Quantitative NMR

Cited by 4 publications

References 26 publications

A Longitudinal Study on the History of Energy Transition and Its Implications on Global Decarbonization

A Longitudinal Study on the History of Energy Transition and Its Implications on Global Decarbonization

Novel Application of an In Situ Raman Technique for a Co-Crystal Ternary Phase Diagram Determination

Co-crystal Phase Diagram Determination by the Solution Addition Method

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