Determination of diffusivities of triolein in pressurized liquids and in supercritical CO2

Cai, Guoxiao; Katsumata, Wataru; Okajima, Idzumi; Sako, Takeshi; Funazukuri, Toshitaka; Kong, Chang Yi

doi:10.1016/j.molliq.2022.118860

Cited by 8 publications

(6 citation statements)

References 39 publications

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“…The diffusivity of the ketones and aldehydes follows the expected general trends as previously verified for other compounds in dense solvent studies [42,43,52]. First, it can be observed that for any solute the diffusion increases with temperature, which can be attributed to the increasing internal energy of the system that subsequently facilitates solute movement.…”

Section: Trends With Temperature and Pressuresupporting

confidence: 78%

See 1 more Smart Citation

Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol

Zêzere

Buchgeister

Faria

et al. 2022

Journal of Molecular Liquids

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Section: Trends With Temperature and Pressuresupporting

confidence: 78%

“…Based on the fundamental work developed by Taylor [5][6][7] and Aris [8], the CPB technique has been widely employed to measure diffusion coefficients at infinite dilution [42,43]. The CPB method is based on the injection of a solute impulse into a laminar flow solvent stream inside a capillary tube.…”

Section: Chromatographic Peak Broadening Techniquementioning

confidence: 99%

Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol

Zêzere

Buchgeister

Faria

et al. 2022

Journal of Molecular Liquids

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“…Tracer binary diffusion coefficients can be experimentally measured using different methods, namely, solid dissolution (SD) technique [29], photon correlation spectroscopy (PCS) [29], radioactive tracer response (RTR) [29], nuclear magnetic resonance (NMR) [30], and, most commonly, by chromatographic methods among which we have the chromatographic peak broadening (CPB) (also called Taylor-Aris) technique [31][32][33][34][35], the modified Taylor-Aris technique, and the chromatographic impulse response (CIR) method [36][37][38]. However, the experimental measurement of D 12 is expensive, time consuming and requires specific equipment that very often operates under limited range of conditions.…”

Section: Introductionmentioning

confidence: 99%

Diffusivities of ketones and aldehydes in liquid ethanol by molecular dynamics simulations

Zêzere

Portugal

Silva

et al. 2023

Journal of Molecular Liquids

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“…When a solute pulse is injected into a steady–state, laminar transport fluid within a cylindrical capillary diffusion column, the solute pulse undergoes dispersion due to both advection and diffusivity. As a result, the center of gravity of the solute concentration profile C ( t ) shown in eq , , which represents the solute concentration at time t , moves at the average velocity U̅ of the fluid. true{ .25ex2ex C false( t false) = true( m π R 2 true) · 1 4 π italicKt · exp true( prefix− ( L − U̅ t ) 2 4 italicKt true) K = D 12 + R 2 U̅ 2 48 D 12 where m represents the injection amount, R is the radius of the cylindrical capillary diffusion column, K is the effective diffusivity, L is the length between the injector and detector, and D 12 represents the infinite dilution binary diffusion coefficient. The significance of density measurement lies in the movement of the center of gravity with the average velocity U̅ .…”

Section: Experimental Modeling and Simulation Sectionsmentioning

confidence: 99%

Comprehensive Volumetric Property of Eco-Friendly Pressurized Fluids by Experimental, Theoretical Modeling, and MD Simulation for Sustainable Oil Extraction from Waste Rice Bran

Cai,

Fu,

Kong

2023

ACS Sustainable Chem. Eng.

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A comprehensive investigation into the densities of eco-friendly pressurized fluids, including pressurized biobased ethanol, CO 2 -expanded ethanol (CXE), and supercritical CO 2 (sc-CO 2 ), is notably lacking. This research gap covers experimental, theoretical modeling, and molecular dynamics (MD) simulations. Moreover, there is limited research on the extraction of rice bran oil (RBO). We have comprehensively investigated the densities of these pressurized fluids, employing a combination of experimental, theoretical modeling, and MD simulation approaches, combined with eco-friendly fluid techniques, to extract RBO from the waste biomass of rice bran. We have first developed a novel pulse response method with curve fitting for the simultaneous determination of density and diffusivity in pressurized fluids. Initially, density measurements were conducted for pressurized CO 2 and pressurized ethanol, showing strong agreement with literature data within 298.15−323.15 K and 1.97−25.09 MPa. Applying this method to CXE resulted in minimal deviation within 6.0−10.0 MPa at 313.15 K. Moreover, this study introduces new density data for CXE at 313.15 K. The data covers CO 2 mole fraction x 1 values from 0.18 to 0.88 at 15.0 MPa and from 0.4 to 0.95 at 20.0 MPa. These findings are significant, revealing density peaks near x 1 = 0.7 and providing valuable insights for the first time. Simultaneously, the experimental densities were successfully correlated using the semiempirical equation, while PC-SAFT EoS accurately represented the density. MD simulations cover pressurized CO 2 , pressurized ethanol, CXE, and sc-CO 2 densities over varied temperatures and pressures. The densities of CO 2 were simulated by using four models: Cygan, EPM2, TraPPE, and Zhang. EPM2 proves most accurate with an average absolute relative deviation (AARD) of 5.5%, outperforming the other models. Ethanol densities were replicated using the OPLS-AA model with an AARD of 5.5%. The novel ReaxFF and CPMD models exhibited excellent agreement for CXE, with AARD of 1.90 and 1.38%, respectively. Furthermore, CPMD performed extremely well compared with classical MD simulation and ReaxFF for all pressurized fluids, particularly near the critical point of CO 2 and the critical point of ethanol. Expanding on research into pressurized fluid properties, novel eco-friendly extraction methods employing pressurized ethanol, CXE, and sc-CO 2 have been developed for RBO extraction from rice bran. Notably, the pioneering CXE technique demonstrates outstanding results with a remarkable 0.23 yield ratio achieved at 313.15 K, 20.0 MPa, and x 1 = 0.7. These insights into pressurized fluid equilibrium and transport properties hold great potential for diverse environmentally friendly industrial applications.

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Determination of diffusivities of triolein in pressurized liquids and in supercritical CO2

Cited by 8 publications

References 39 publications

Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol

Diffusivities of linear unsaturated ketones and aldehydes in compressed liquid ethanol

Diffusivities of ketones and aldehydes in liquid ethanol by molecular dynamics simulations

Comprehensive Volumetric Property of Eco-Friendly Pressurized Fluids by Experimental, Theoretical Modeling, and MD Simulation for Sustainable Oil Extraction from Waste Rice Bran

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