2026-10-14T09:31:06Z https://api.figshare.com/v2/oai

oai:figshare.com:article/33977448 2026-09-23T18:08:50Z category_1 category_4 category_16 category_272 category_873 category_39 category_46 category_734 category_931 category_64 category_106 portal_63 item_type_3 month_year_09_2026

Diffusion Coefficients of Thiols in Hydrocarbon and Aqueous Alkaline Solutions Nikolay Madaminov (25099497) Alexander Razinov (25099500) Alexander Klinov (25099503) Victor Arkhipov (25099506) Ivan Anashkin (25099509) Ruslan Arkhipov (25099512) Renat Akhmadullin (25099515) Biophysics Biochemistry Physiology Environmental Sciences not elsewhere classified Chemical Sciences not elsewhere classified Ecology Immunology Biological Sciences not elsewhere classified Information Systems not elsewhere classified Cancer Science Policy wilke – chang theoretical analysis shows molecular dynamics simulations koh solutions ). aqueous alkaline solutions aqueous alkaline phases low thiol concentrations thiol diffusion coefficients diffusion coefficients transfer modeling study examines results show removal processes predictive performance nmr diffusometry n </ infinite dilution einstein self computational approaches also evaluated >- propanethiol >- pentane >- octane This study examines the diffusion coefficients of ethanethiol and <i>n</i>-propanethiol in model hydrocarbon phases (<i>n</i>-pentane and <i>n</i>-octane) and aqueous alkaline phases (NaOH and KOH solutions). A theoretical analysis shows that, at low thiol concentrations, the multicomponent diffusion matrices reduce to the Einstein self-diffusion coefficients, supporting their use in interphase mass-transfer modeling. Thiol diffusion coefficients were determined by NMR diffusometry and molecular dynamics simulations. The predictive performance of the Wilke–Chang and Lusis–Ratcliff equations was also evaluated, and thiol diffusion coefficients at infinite dilution in hydrocarbon mixtures were predicted. The results show that these computational approaches can be used to predict thiol diffusion coefficients for mass-transfer modeling of thiol-removal processes. 2026-09-23T00:00:00Z Dataset Dataset 10.1021/acs.jced.6c00232.s002 https://figshare.com/articles/dataset/Diffusion_Coefficients_of_Thiols_in_Hydrocarbon_and_Aqueous_Alkaline_Solutions/33977448 CC BY-NC 4.0