The use of process simulation in supercritical fluids applications

Ortiz, F.J. Gutiérrez; Kruse, Andrea

doi:10.1039/c9re00465c

Cited by 32 publications

(10 citation statements)

References 150 publications

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“…65 scCO 2 is well known to interact strongly with small apolar molecules and with polar unsaturated bonds. 63,64 NC has much weaker interaction with toluene (Fig. 6F and H) as is evident from the less intense first maximum in the RDF at a longer distance.…”

Section: Resultsmentioning

confidence: 89%

“…Even though there are several models that attempt to explain the solvation mechanism of scCO 2 (acid–base Lewis, π–π interactions), 63,64 it is generally accepted that quadrupole–polar interactions play a significant role. To probe how the solvent influences the control of the polymerisation, pair distribution or radial distribution functions (RDF) were computed from molecular dynamics simulations.…”

Section: Resultsmentioning

confidence: 99%

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Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO₂

et al. 2021

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Section: Resultsmentioning

confidence: 89%

Section: Resultsmentioning

confidence: 99%

Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO₂

et al. 2021

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“…For example, SFs exfoliation method (supercritical water and supercritical carbon dioxide, etc.) is widely used to obtain graphene from graphite. − The process involves a rapid expansion of SFs between graphene layers and is a fluid–solid interface heat and mass transfer problem. The interactions of SFs with the graphene surface under different temperature and pressure conditions determine the morphology and physical properties of the prepared samples.…”

Section: Introductionmentioning

confidence: 99%

Effect of Pressure and Surface Wettability on Thermal Resistance across Solid–Liquid Interface in Supercritical Regime

Dong,

Xu,

Wang

et al. 2024

J. Phys. Chem. C

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Micro-and nanoscale effects such as temperature jumps have a significant impact on heat transfer processes at the fluid−solid interface. Pressure is an important parameter for describing subcritical and supercritical fluids (SFs). However, with the wide application of the SFs heat transfer process in shale and deep geothermal systems, the effect of pressure on thermal resistance at the supercritical fluid−solid interface is unknown. In this study, the heat conduction process at the supercritical water−graphene interface is performed by molecular dynamics simulations. The effect of pressure on the interfacial thermal resistance under different surface wettabilities is investigated. The results show that the interfacial thermal resistance decreases with increasing pressure under all surface wettability. The effect of pressure becomes weaker as the surface wettability or pressure increases. The interfacial thermal resistance is determined by the peak density and structure factor of the first fluid layer and linearly related to the inverse of the product of the peak density and structure factor. The vibrational coupling of in-plane and out-of-plane phonon density of states is characterized by the structure factor and peak density, which represent the horizontal ordering mechanism and vertical layering mechanism of interfacial heat transfer, respectively. Moreover, the vertical layering mechanism is the main determinant of the interfacial thermal resistance. The mechanism of interfacial thermal resistance proposed in this study is verified for application to a wide range of wettability and supercritical water−copper interfaces. The lower interfacial thermal resistance of the supercritical water−copper interface results from the enhanced ordering of interfacial fluid represented by the horizontal mechanism. This study deepens the understanding of the mechanism of interfacial thermal resistance and is helpful for supercritical heat transfer at the micro-and nanoscale.

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“…Process sustainability is influenced by thermodynamic properties, whereas the size and scale-up of equipment depend on transport properties and chemical kinetics parameters, so the process design and evaluation can be performed. By using process design, it is possible to reduce energy loss and material costs [ 15 ].…”

Section: Introductionmentioning

confidence: 99%

Supercritical Fluid Extraction Kinetics of Cherry Seed Oil: Kinetics Modeling and ANN Optimization

Dimić

Pezo

Rakić

et al. 2021

Foods

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This study was primarily focused on the supercritical fluid extraction (SFE) of cherry seed oil and the optimization of the process using sequential extraction kinetics modeling and artificial neural networks (ANN). The SFE study was organized according to Box-Behnken design of experiment, with additional runs. Pressure, temperature and flow rate were chosen as independent variables. Five well known empirical kinetic models and three mass-transfer kinetics models based on the Sovová’s solution of SFE equations were successfully applied for kinetics modeling. The developed mass-transfer models exhibited better fit of experimental data, according to the calculated statistical tests (R2, SSE and AARD). The initial slope of the SFE curve was evaluated as an output variable in the ANN optimization. The obtained results suggested that it is advisable to lead SFE process at an increased pressure and CO2 flow rate with lower temperature and particle size values to reach a maximal initial slope.

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The use of process simulation in supercritical fluids applications

Abstract: Modelling and simulation from micro- to macro-scale are needed to attain a broader commercialization of supercritical technologies.

Cited by 32 publications

References 150 publications

Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO₂

Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO₂

Effect of Pressure and Surface Wettability on Thermal Resistance across Solid–Liquid Interface in Supercritical Regime

Supercritical Fluid Extraction Kinetics of Cherry Seed Oil: Kinetics Modeling and ANN Optimization

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The use of process simulation in supercritical fluids applications

Abstract: Modelling and simulation from micro- to macro-scale are needed to attain a broader commercialization of supercritical technologies.

Cited by 32 publications

References 150 publications

Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO2

Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO2

Effect of Pressure and Surface Wettability on Thermal Resistance across Solid–Liquid Interface in Supercritical Regime

Supercritical Fluid Extraction Kinetics of Cherry Seed Oil: Kinetics Modeling and ANN Optimization

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Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO₂

Influence of structure and solubility of chain transfer agents on the RAFT control of dispersion polymerisation in scCO₂