Diffusivities in Binary Mixtures of n-Decane, n-Hexadecane, n-Octacosane, 2-Methylpentane, 2,2-Dimethylbutane, Cyclohexane, Benzene, Ethanol, 1-Decanol, Ethyl Butanoate, or n-Hexanoic Acid with Dissolved He or Kr Close to Infinite Dilution

Lenahan F, Piszko M, Klein T, Fröba AP (2022)

Publication Language: English

Publication Type: Journal article, Original article

Publication year: 2022

Journal

Journal of Chemical and Engineering Data American Chemical Society

Book Volume: 67

Pages Range: 622-635

Journal Issue: 3

DOI: 10.1021/acs.jced.1c00922

Abstract

Diffusive mass transport in binary mixtures of a liquid solvent and dissolved helium (He) or krypton (Kr) close to infinite dilution is investigated by determining the Fick diffusion coefficient D-11 experimentally with dynamic light scattering (DLS). Equilibrium molecular dynamics (EMD) simulations are used to access the solute self-diffusion coefficient D-1, which is equal to D-11 at the limit of infinite dilution. To address how the molecular characteristics of the solvent influence molecular diffusion, a wide range of different solvents is considered, including n-decane, n-hexadecane, n-octacosane, ethanol, 1-decanol, cyclohexane, benzene, 2-methylpentane, 2,2-dimethylbutane, ethyl butanoate, and n-hexanoic acid. Mixtures are investigated between (303 and 448) K and up to 6.5 MPa. The average expanded experimental uncertainty (k = 2) of D-11 from DLS experiments is 8.6%, and the average expanded statistical uncertainty (k = 2) of D-1 from EMD simulations is 5.8%. Solvent force fields (FF) used in EMD simulations to describe interactions within and between molecules are primarily based on the all-atom optimized potentials for liquid simulation (OPLS) FF, and a temperature-dependent modification developed within our research group is applied. The average absolute relative deviation of the simulated D-1 with respect to the experimental D-11 is 14%. Results from DLS and EMD show that diffusive mass transport in mixtures containing dissolved He for a given solvent is (20-50)% greater than in those with Kr. In comparison to mixtures based on linear alkanes, those based on branched alkanes have larger D-11, while mixtures based on oxygenated and cyclic components have smaller D-11.

Authors with CRIS profile

Frances Lenahan Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Maximilian Piszko Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Tobias Klein Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP) Andreas Paul Fröba Institute of Advanced Optical Technologies - Thermophysical Properties (AOT-TP)

Additional Organisation(s)

Erlangen Graduate School in Advanced Optical Technologies

Related research project(s)

Characterization of molecular diffusion in liquids with dissolved gases July 1, 2019 - June 30, 2023

How to cite

APA:

Lenahan, F., Piszko, M., Klein, T., & Fröba, A.P. (2022). Diffusivities in Binary Mixtures of n-Decane, n-Hexadecane, n-Octacosane, 2-Methylpentane, 2,2-Dimethylbutane, Cyclohexane, Benzene, Ethanol, 1-Decanol, Ethyl Butanoate, or n-Hexanoic Acid with Dissolved He or Kr Close to Infinite Dilution. Journal of Chemical and Engineering Data, 67(3), 622-635. https://dx.doi.org/10.1021/acs.jced.1c00922

MLA:

Lenahan, Frances, et al. "Diffusivities in Binary Mixtures of n-Decane, n-Hexadecane, n-Octacosane, 2-Methylpentane, 2,2-Dimethylbutane, Cyclohexane, Benzene, Ethanol, 1-Decanol, Ethyl Butanoate, or n-Hexanoic Acid with Dissolved He or Kr Close to Infinite Dilution." Journal of Chemical and Engineering Data 67.3 (2022): 622-635.

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