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- W4385598122 endingPage "113913" @default.
- W4385598122 startingPage "113913" @default.
- W4385598122 abstract "Experimentally measuring the diffusivities of CO2 and H2S in aqueous alkanolamine solutions presents an extremely challenging task. To overcome this challenge, we performed Molecular Dynamics (MD) simulations to study the effects of temperature and N-methyldiethanolamine (NDEA) concentration on self-diffusivities of CO2 (DCO2) and H2S (DH2S) in aqueous MDEA solutions. We compute the densities and viscosities of aqueous MDEA solutions for an MDEA concentration range of 10 – 50 wt% and a temperature range of 288 – 333 K showing an excellent agreement with experimental data from literature. We compute the self-diffusivity of MDEA (DMDEA) in aqueous MDEA solutions and our findings show that the computed values of DMDEA are in excellent agreement with experimental and simulation results from literature. The self-diffusivities DCO2 and DH2S in aqueous MDEA solutions are computed for a wide range of temperatures and MDEA concentrations and our results show that both DCO2 and DH2S depend significantly on temperature and MDEA concentration. We also show that both CO2 and H2S diffuse slower in aqueous MDEA solutions than in aqueous MEA solutions. By comparing the radial distribution functions of CO2, H2S, water, and MDEA, we show that H2S has stronger interactions with the surrounding molecules than CO2, which makes H2S diffuse slower in aqueous MDEA solutions. We also investigate the densities and viscosities of acid gas loaded aqueous MDEA solutions and self-diffusivities of the reaction products of CO2 and H2S with aqueous MDEA solutions. We show that the self-diffusivities of CO2-loaded solutions significantly decrease with increasing CO2 loading while the self-diffusivities of H2S-loaded solutions do not change with changing H2S loading. Our results will be helpful in the design and optimization of acid gas removal units." @default.
- W4385598122 created "2023-08-05" @default.
- W4385598122 creator A5004821943 @default.
- W4385598122 creator A5020898077 @default.
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- W4385598122 creator A5076113256 @default.
- W4385598122 creator A5077184006 @default.
- W4385598122 creator A5092600073 @default.
- W4385598122 date "2023-12-01" @default.
- W4385598122 modified "2023-10-14" @default.
- W4385598122 title "Densities, viscosities, and diffusivities of loaded and unloaded aqueous CO2/H2S/MDEA mixtures: A molecular dynamics simulation study" @default.
- W4385598122 cites W1973756300 @default.
- W4385598122 cites W1976782120 @default.
- W4385598122 cites W1976792214 @default.
- W4385598122 cites W1979952782 @default.
- W4385598122 cites W1984599229 @default.
- W4385598122 cites W1994055814 @default.
- W4385598122 cites W1995623410 @default.
- W4385598122 cites W2000456051 @default.
- W4385598122 cites W2003570528 @default.
- W4385598122 cites W2005381580 @default.
- W4385598122 cites W2008372066 @default.
- W4385598122 cites W2010088099 @default.
- W4385598122 cites W2013269110 @default.
- W4385598122 cites W2017500505 @default.
- W4385598122 cites W2019465613 @default.
- W4385598122 cites W2020932614 @default.
- W4385598122 cites W2024891605 @default.
- W4385598122 cites W2027887362 @default.
- W4385598122 cites W2029667189 @default.
- W4385598122 cites W2030139715 @default.
- W4385598122 cites W2030870886 @default.
- W4385598122 cites W2038767330 @default.
- W4385598122 cites W2042733317 @default.
- W4385598122 cites W2044748236 @default.
- W4385598122 cites W2044940178 @default.
- W4385598122 cites W2051381895 @default.
- W4385598122 cites W2057089150 @default.
- W4385598122 cites W2057910943 @default.
- W4385598122 cites W2058637897 @default.
- W4385598122 cites W2062393756 @default.
- W4385598122 cites W2064772892 @default.
- W4385598122 cites W2065633927 @default.
- W4385598122 cites W2066484344 @default.
- W4385598122 cites W2073778680 @default.
- W4385598122 cites W2075892010 @default.
- W4385598122 cites W2079810943 @default.
- W4385598122 cites W2080885412 @default.
- W4385598122 cites W2085288858 @default.
- W4385598122 cites W2090494945 @default.
- W4385598122 cites W2091654157 @default.
- W4385598122 cites W2092420325 @default.
- W4385598122 cites W2093663957 @default.
- W4385598122 cites W2095010636 @default.
- W4385598122 cites W2122199548 @default.
- W4385598122 cites W2129799743 @default.
- W4385598122 cites W2156454985 @default.
- W4385598122 cites W2162777558 @default.
- W4385598122 cites W2190299242 @default.
- W4385598122 cites W2205439981 @default.
- W4385598122 cites W2274103454 @default.
- W4385598122 cites W2314695446 @default.
- W4385598122 cites W2315890359 @default.
- W4385598122 cites W2319240801 @default.
- W4385598122 cites W2320833265 @default.
- W4385598122 cites W2320849323 @default.
- W4385598122 cites W2323037334 @default.
- W4385598122 cites W2333840603 @default.
- W4385598122 cites W2336716883 @default.
- W4385598122 cites W2339511459 @default.
- W4385598122 cites W2418247804 @default.
- W4385598122 cites W2434533016 @default.
- W4385598122 cites W2514031353 @default.
- W4385598122 cites W2557870972 @default.
- W4385598122 cites W2559102409 @default.
- W4385598122 cites W2592647770 @default.
- W4385598122 cites W2593860606 @default.
- W4385598122 cites W2596581693 @default.
- W4385598122 cites W2607294209 @default.
- W4385598122 cites W2618532754 @default.
- W4385598122 cites W2734067309 @default.
- W4385598122 cites W2753942009 @default.
- W4385598122 cites W2776335488 @default.
- W4385598122 cites W2785825585 @default.
- W4385598122 cites W2793874468 @default.
- W4385598122 cites W2801572038 @default.
- W4385598122 cites W2890451163 @default.
- W4385598122 cites W2898144038 @default.
- W4385598122 cites W2911474718 @default.
- W4385598122 cites W2944443875 @default.
- W4385598122 cites W2945726524 @default.
- W4385598122 cites W2949410542 @default.
- W4385598122 cites W2975706726 @default.
- W4385598122 cites W2991836918 @default.
- W4385598122 cites W2992427308 @default.
- W4385598122 cites W3004340074 @default.
- W4385598122 cites W3012532779 @default.
- W4385598122 cites W3020306472 @default.