Model-based optimal design of phase change ionic liquids for efficient thermal energy storage

Shi, Huaiwei; Zhang, Xiang; Sundmacher, Kai; Zhou, Teng

doi:10.1016/j.gee.2020.12.017

Cited by 33 publications

(16 citation statements)

References 41 publications

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“…The classical configurations of ILs in ambient condition or beneath ≤100 °C can assume fused, molten, and liquids organic salts. [ 5 ] Few ILs‐based polymers are supposed to be exclusively ionic, while being defined as deep eutectic solvents (DESs) and protic ILs (PILs) that are rare with the reagent of Olah's. [ 6 ] Furthermore, ILs have a significant lower viscosity and vapor pressure, and they may not vaporize easily beneath room temperature.…”

Section: Introductionmentioning

confidence: 99%

Ionic Liquid‐Based Polymer Nanocomposites for Sensors, Energy, Biomedicine, and Environmental Applications: Roadmap to the Future

et al. 2022

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Current interest toward ionic liquids (ILs) stems from some of their novel characteristics, like low vapor pressure, thermal stability, and nonflammability, integrated through high ionic conductivity and broad range of electrochemical strength. Nowadays, ionic liquids represent a new category of chemical‐based compounds for developing superior and multifunctional substances with potential in several fields. ILs can be used in solvents such as salt electrolyte and additional materials. By adding functional physiochemical characteristics, a variety of IL‐based electrolytes can also be used for energy storage purposes. It is hoped that the present review will supply guidance for future research focused on IL‐based polymer nanocomposites electrolytes for sensors, high performance, biomedicine, and environmental applications. Additionally, a comprehensive overview about the polymer‐based composites’ ILs components, including a classification of the types of polymer matrix available is provided in this review. More focus is placed upon ILs‐based polymeric nanocomposites used in multiple applications such as electrochemical biosensors, energy‐related materials, biomedicine, actuators, environmental, and the aviation and aerospace industries. At last, existing challenges and prospects in this field are discussed and concluding remarks are provided.

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Section: Introductionmentioning

confidence: 99%

Ionic Liquid‐Based Polymer Nanocomposites for Sensors, Energy, Biomedicine, and Environmental Applications: Roadmap to the Future

et al. 2022

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“…12 To predict partition coefficients and related thermodynamic properties, group contribution-based thermodynamic models (such as UNIFAC) can be used to estimate a compound's properties based on the contributions of predefined groups in the molecular structure. 13 Group contribution methods have seen longstanding use in the chemical industry and have been applied to complex systems including ionic liquids, 14 polymers, 15 reaction solvents 16 with energy system applications in thermal energy storage, 17 carbon capture, 18 and wastewater treatment. 19 However, as suggested by Joback and Reid 20 and Su et al, 21 group contribution parameters are obtained by fitting experimental data that generally involve uncertainties or errors and can lead to inaccurate designs.…”

Section: Introductionmentioning

confidence: 99%

Adaptive Conformer Sampling for Property Prediction Using the Conductor-like Screening Model for Real Solvents

Maravelias

Lehn

2022

Ind. Eng. Chem. Res.

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The valorization of lignocellulose-derived bioproducts requires effective separation from excessive water. Liquid−liquid extraction is a promising low-energy separation technology, but effective extraction requires solvent selection based on the thermodynamic properties of the bioproduct and solvent components. We propose a computational framework for predicting such properties by developing an adaptive conformer selection approach for use with COSMO-RS (conductor-like screening model for real solvents) calculations. In this framework, molecular dynamics simulations are used to generate many molecular structures (conformers) at representative temperatures in varying solvent environments. Conformers are then clustered based on structural metrics in a low-dimensional space and selected using a mixed-integer quadratic programming problem to iteratively insert a sampled conformer. At each iteration, we determine bioproduct properties using COSMO-RS. We demonstrate the capability of the proposed framework on representative bioproducts to show convergence of the adaptive sampling toward experimentally measured properties with fewer calculations than required by random conformer sampling, enabling the improved screening of solvent systems for liquid-phase separation.

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“…Then, the IL design problem is formulated as an optimization problem where IL structure is optimized, in terms of the combination of building blocks, to maximize a certain performance indicator (e.g., CO 2 solubility). 15,16 Applications of CAILD include the design of ILs for thermal energy storage, 17 hybrid separation processes, 18 bioethanol production, 19 and so forth.…”

Section: ■ Introductionmentioning

confidence: 99%

“…In CAILD, the IL is represented as a vector of building blocks (e.g., anion, cation core, and cation substituent) and its properties are calculated using structure–property relationship models. Then, the IL design problem is formulated as an optimization problem where IL structure is optimized, in terms of the combination of building blocks, to maximize a certain performance indicator (e.g., CO 2 solubility). , Applications of CAILD include the design of ILs for thermal energy storage, hybrid separation processes, bioethanol production, and so forth.…”

Section: Introductionmentioning

confidence: 99%

Data-Driven Ionic Liquid Design for CO₂ Capture: Molecular Structure Optimization and DFT Verification

Zhang

Wang

Song

et al. 2021

Ind. Eng. Chem. Res.

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To identify optimal ionic liquids (ILs) for CO2 capture, an efficient computer-aided IL design (CAILD) approach is desired. The traditional CAILD methods usually combine an equation of state with the UNIFAC-IL model to calculate gas solubility, which is computationally expensive and sometimes cannot give quantitatively satisfying results. In this contribution, a new CAILD approach is presented for the optimal design of ILs for CO2 capture, where mathematically simple and reliable data-driven models are applied to predict CO2 solubility. The IL design problem is formulated as a mixed-integer nonlinear programming (MINLP) problem with the objective of maximizing the CO2 solubility of ILs under prespecified conditions. Global optimal solutions are successfully obtained due to model simplicity. Moreover, to prevent misleading results led by poor extrapolability of data-driven models, multiple data-driven models are trained from the same experimental solubility database. These models are then adopted in different batches of the MINLP formulation. For each batch, the optimization problem is solved to generate top IL candidates. Only the ILs that repeatedly appear in different batches are considered as reliable solutions falling into the validity domain of the data-driven models. Such a new strategy can effectively enhance design reliability. The CO2 capture performance of the designed ILs is finally confirmed using density functional theory calculations. The applicability of the proposed method is illustrated in a case study of post-combustion carbon capture.

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Model-based optimal design of phase change ionic liquids for efficient thermal energy storage

Cited by 33 publications

References 41 publications

Ionic Liquid‐Based Polymer Nanocomposites for Sensors, Energy, Biomedicine, and Environmental Applications: Roadmap to the Future

Ionic Liquid‐Based Polymer Nanocomposites for Sensors, Energy, Biomedicine, and Environmental Applications: Roadmap to the Future

Adaptive Conformer Sampling for Property Prediction Using the Conductor-like Screening Model for Real Solvents

Data-Driven Ionic Liquid Design for CO₂ Capture: Molecular Structure Optimization and DFT Verification

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Model-based optimal design of phase change ionic liquids for efficient thermal energy storage

Cited by 33 publications

References 41 publications

Ionic Liquid‐Based Polymer Nanocomposites for Sensors, Energy, Biomedicine, and Environmental Applications: Roadmap to the Future

Ionic Liquid‐Based Polymer Nanocomposites for Sensors, Energy, Biomedicine, and Environmental Applications: Roadmap to the Future

Adaptive Conformer Sampling for Property Prediction Using the Conductor-like Screening Model for Real Solvents

Data-Driven Ionic Liquid Design for CO2 Capture: Molecular Structure Optimization and DFT Verification

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Data-Driven Ionic Liquid Design for CO₂ Capture: Molecular Structure Optimization and DFT Verification