통찰 - Chemical Engineering - # Solid-Liquid Equilibria of Aromatic Hydrocarbon + 1-Alkanol Mixtures

Solid-Liquid Equilibria for Binary Systems Containing Naphthalene or Biphenyl and Long-Chain 1-Alkanols

Q: How could the DISQUAC model be further improved to better describe the thermodynamic properties of mixtures containing polycyclic aromatic hydrocarbons?

The DISQUAC model, while effective in describing the thermodynamic properties of mixtures involving polycyclic aromatic hydrocarbons (PAHs), could be enhanced in several ways. Firstly, the model could incorporate a more detailed temperature dependence of interaction parameters specific to PAHs. Currently, the model assumes a uniform interaction parameter across different temperatures, which may not accurately reflect the behavior of PAHs, especially given their complex molecular structures and varying interactions at different temperatures. Additionally, the introduction of new main groups or subgroups within the DISQUAC framework could improve its predictive capabilities. For instance, defining specific interaction parameters for different types of PAHs (e.g., naphthalene vs. biphenyl) could lead to a more nuanced understanding of their interactions with alkanols and other solvents. Furthermore, integrating molecular dynamics simulations could provide insights into the microscopic interactions that govern the macroscopic properties of these mixtures. By combining experimental data with computational models, researchers could refine the interaction parameters and enhance the model's accuracy. Lastly, expanding the model to account for the effects of concentration fluctuations and self-association phenomena in PAH mixtures could also improve its applicability to real-world scenarios.

Q: What are the potential applications of the studied eutectic mixtures as phase change materials or deep eutectic solvents, and what are the key factors that would need to be considered for their practical implementation?

The eutectic mixtures of naphthalene or biphenyl with 1-tetradecanol or 1-hexadecanol present promising applications as phase change materials (PCMs) and deep eutectic solvents (DESs). As PCMs, these mixtures can effectively store and release thermal energy during phase transitions, making them suitable for applications in thermal energy storage systems, building materials, and temperature regulation in various industrial processes. Their ability to stabilize temperature within a narrow range due to large latent heats is particularly advantageous for enhancing energy efficiency. In the context of DESs, these mixtures could serve as environmentally friendly alternatives to traditional ionic liquids, offering low vapor pressure, non-toxicity, and cost-effectiveness. They can be utilized in various applications, including metal ion extraction, biomass processing, and as solvents in chemical reactions. Key factors for practical implementation include the thermal stability of the mixtures, their melting and solidification temperatures, and the efficiency of heat transfer during phase transitions. Additionally, the compatibility of these mixtures with other materials in practical applications, their long-term stability, and potential environmental impacts must be thoroughly evaluated. Economic considerations, such as the cost of raw materials and the scalability of production processes, are also critical for the successful commercialization of these eutectic mixtures.

Q: What other types of organic compound mixtures, beyond the ones studied here, could benefit from a detailed investigation of their solid-liquid equilibria and how the results could provide insights into molecular-level interactions and their impact on macroscopic properties?

Beyond the mixtures of naphthalene or biphenyl with 1-tetradecanol or 1-hexadecanol, several other organic compound mixtures could benefit from detailed investigations of their solid-liquid equilibria (SLE). For instance, mixtures involving other polycyclic aromatic hydrocarbons (PAHs) with various alkanols or fatty acids could provide insights into the effects of molecular structure on phase behavior and thermodynamic properties. Additionally, the study of mixtures containing biodegradable polymers and organic solvents could yield valuable information for the development of sustainable materials and processes. Investigating the SLE of these mixtures could reveal how molecular interactions, such as hydrogen bonding and van der Waals forces, influence solubility and crystallization behavior. Mixtures of ionic liquids with organic solvents or polymers also warrant investigation, as understanding their SLE could enhance the design of solvents for extraction processes or catalysis. The results from these studies could elucidate the role of molecular interactions in determining macroscopic properties such as viscosity, melting point, and thermal stability, ultimately guiding the development of new materials and optimizing existing processes in chemical engineering and materials science.

핵심 개념

The study reports solid-liquid equilibrium data for binary mixtures of naphthalene or biphenyl with 1-tetradecanol or 1-hexadecanol, determined using differential scanning calorimetry. The systems exhibit simple eutectic behavior, and the data are correlated using thermodynamic models.

초록

The authors used differential scanning calorimetry to obtain solid-liquid equilibrium (SLE) data for the binary mixtures of naphthalene or biphenyl with 1-tetradecanol or 1-hexadecanol. All the systems showed a simple eutectic point, and the final eutectic composition was determined using Tamman's plots.

The experimental SLE phase diagrams were described using the DISQUAC and UNIFAC (Dortmund) thermodynamic models. The DISQUAC model provided a slightly better overall description of the SLE curves compared to UNIFAC. The comparison of the two models for naphthalene + 1-alkanol mixtures revealed that the temperature dependence of the interaction parameters is more suitable in DISQUAC.

The study also investigated the systems in terms of the concentration-concentration structure factor (SCC(0)). It was shown that the positive deviations from Raoult's law become weaker as the homocoordination (self-association) of the components decreases with increasing alkanol chain length.

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arxiv.org

통계

The melting temperatures (Tm) and molar enthalpies of fusion (ΔHm) for the pure compounds are provided in Table 2.
The solid-liquid equilibrium temperatures (TSLE) for the binary mixtures are given in Table 3.
The eutectic temperatures (Teu) and the eutectic heats (ΔHeu) are listed in Table 4.

인용구

"SLE data have also gained interest due to their applications in the field of the accumulation and transference of thermal energy. Such applications are based on the heat absorbed and released during a physical state change (typically, solid-liquid transitions)."
"Due to its stability and inertness, biphenyl is employed as heat-storage material [16], and the eutectic mixture diphenyl ether + biphenyl is used as heat transfer agent [17]."
"The study of PAH mixtures is also useful to achieve a suitable description of heavy petroleum fractions, needed to avoid flocculation and deposition of asphaltenes [18,19], a crucial problem during the exploitation, transport and storage of crude oil."

핵심 통찰 요약

Solid-Liquid Equilibria for the Binary Systems Naphthalene or Biphenyl + 1-Tetradecanol or + 1-Hexadecanol

by Luis... 게시일 arxiv.org 10-01-2024

https://arxiv.org/pdf/2409.20102.pdf

Solid-Liquid Equilibria for the Binary Systems Naphthalene or Biphenyl + 1-Tetradecanol or + 1-Hexadecanol

더 깊은 질문

How could the DISQUAC model be further improved to better describe the thermodynamic properties of mixtures containing polycyclic aromatic hydrocarbons?

The DISQUAC model, while effective in describing the thermodynamic properties of mixtures involving polycyclic aromatic hydrocarbons (PAHs), could be enhanced in several ways. Firstly, the model could incorporate a more detailed temperature dependence of interaction parameters specific to PAHs. Currently, the model assumes a uniform interaction parameter across different temperatures, which may not accurately reflect the behavior of PAHs, especially given their complex molecular structures and varying interactions at different temperatures.
Additionally, the introduction of new main groups or subgroups within the DISQUAC framework could improve its predictive capabilities. For instance, defining specific interaction parameters for different types of PAHs (e.g., naphthalene vs. biphenyl) could lead to a more nuanced understanding of their interactions with alkanols and other solvents.
Furthermore, integrating molecular dynamics simulations could provide insights into the microscopic interactions that govern the macroscopic properties of these mixtures. By combining experimental data with computational models, researchers could refine the interaction parameters and enhance the model's accuracy. Lastly, expanding the model to account for the effects of concentration fluctuations and self-association phenomena in PAH mixtures could also improve its applicability to real-world scenarios.

What are the potential applications of the studied eutectic mixtures as phase change materials or deep eutectic solvents, and what are the key factors that would need to be considered for their practical implementation?

The eutectic mixtures of naphthalene or biphenyl with 1-tetradecanol or 1-hexadecanol present promising applications as phase change materials (PCMs) and deep eutectic solvents (DESs). As PCMs, these mixtures can effectively store and release thermal energy during phase transitions, making them suitable for applications in thermal energy storage systems, building materials, and temperature regulation in various industrial processes. Their ability to stabilize temperature within a narrow range due to large latent heats is particularly advantageous for enhancing energy efficiency.
In the context of DESs, these mixtures could serve as environmentally friendly alternatives to traditional ionic liquids, offering low vapor pressure, non-toxicity, and cost-effectiveness. They can be utilized in various applications, including metal ion extraction, biomass processing, and as solvents in chemical reactions.
Key factors for practical implementation include the thermal stability of the mixtures, their melting and solidification temperatures, and the efficiency of heat transfer during phase transitions. Additionally, the compatibility of these mixtures with other materials in practical applications, their long-term stability, and potential environmental impacts must be thoroughly evaluated. Economic considerations, such as the cost of raw materials and the scalability of production processes, are also critical for the successful commercialization of these eutectic mixtures.

What other types of organic compound mixtures, beyond the ones studied here, could benefit from a detailed investigation of their solid-liquid equilibria and how the results could provide insights into molecular-level interactions and their impact on macroscopic properties?

Beyond the mixtures of naphthalene or biphenyl with 1-tetradecanol or 1-hexadecanol, several other organic compound mixtures could benefit from detailed investigations of their solid-liquid equilibria (SLE). For instance, mixtures involving other polycyclic aromatic hydrocarbons (PAHs) with various alkanols or fatty acids could provide insights into the effects of molecular structure on phase behavior and thermodynamic properties.
Additionally, the study of mixtures containing biodegradable polymers and organic solvents could yield valuable information for the development of sustainable materials and processes. Investigating the SLE of these mixtures could reveal how molecular interactions, such as hydrogen bonding and van der Waals forces, influence solubility and crystallization behavior.
Mixtures of ionic liquids with organic solvents or polymers also warrant investigation, as understanding their SLE could enhance the design of solvents for extraction processes or catalysis. The results from these studies could elucidate the role of molecular interactions in determining macroscopic properties such as viscosity, melting point, and thermal stability, ultimately guiding the development of new materials and optimizing existing processes in chemical engineering and materials science.