Journal
JOURNAL OF CHEMICAL AND ENGINEERING DATA
Volume 67, Issue 3, Pages 622-635Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jced.1c00922
Keywords
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Funding
- German Research Foundation (Deutsche Forschungsgemeinschaft, DFG) [FR 1709/11-2]
- Erlangen Graduate School in Advanced Optical Technologies (SAOT) by the Bavarian State Ministry for Science and Art
- Erlangen Regional Computing Center (RRZE)
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Diffusive mass transport in binary mixtures of liquid solvent and dissolved helium or krypton close to infinite dilution was investigated through experimental determination of the Fick diffusion coefficient D-11 using dynamic light scattering, and equilibrium molecular dynamics simulations were utilized to access solute self-diffusion coefficient D-1. Results show that the molecular characteristics of the solvent influence molecular diffusion, with mixtures containing dissolved helium showing better mass transport efficiency compared to those with krypton.
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.
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