FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4385693756> ?p ?o ?g. }

• W4385693756 endingPage "13106" @default.
• W4385693756 startingPage "13096" @default.
• W4385693756 abstract "In this paper, we present an all-atomistic molecular dynamics simulation study to understand the separation of cadmium (Cd2+) and lead (Pb2+) from the aqueous waste using directional solvent extraction (DSE) using decanoic acid (DEC) as an extractant. Different structural, dynamic, and thermodynamic properties were evaluated such as mass density profiles, radial distribution functions, self-diffusion, solvation free energy (ΔGSolv), and transfer free energy (ΔGTransfer). The peak intensity of mass density distribution of Cd(NO3)2 and Pb(NO3)2 shows an increase with an increase in temperature (T). The radial distribution function between the Cd2+ and NO3– and Pb2+ and NO3– shows a significantly higher interaction with the maximum interaction between Cd2+ and NO3–. Compared to the intermolecular structure between bulk water and solvent mixed systems, we observe that metal ion water interactions are higher in bulk water, which start to decrease in the presence of a solvent. We further investigate thermodynamic analysis using free energy simulations. The ΔGSolv of Cd2+ and Pb2+ becomes favorable with an increase in T in DEC, while it becomes unfavorable in H2O. The ΔGTransfer of Cd2+ and Pb2+ from H2O to DEC becomes favorable with an increase in T. The partition coefficient (log P) values show positive values for Cd2+ and Pb2+. The self-diffusion (D) of metal ions shows a 60% decrease for Cd2+ and a 75% decrease for Pb2+ compared to their D values in bulk water. The D values of H2O increase with T. Overall, we observe that the H2O, solvent, and metal ions are sensitive to the temperature. These molecule-level results help in guiding the solvent design for separating heavy metal ions using DSE." @default.
• W4385693756 created "2023-08-10" @default.
• W4385693756 creator A5049221911 @default.
• W4385693756 creator A5068168358 @default.
• W4385693756 date "2023-08-09" @default.
• W4385693756 modified "2023-09-27" @default.
• W4385693756 title "Molecular Simulations of Understanding Separation of Cadmium and Lead Ions from Aqueous Waste Water Using Directional Solvent Extraction" @default.
• W4385693756 cites W1968615703 @default.
• W4385693756 cites W1970258751 @default.
• W4385693756 cites W1976411592 @default.
• W4385693756 cites W1997125900 @default.
• W4385693756 cites W1999832112 @default.
• W4385693756 cites W2000456051 @default.
• W4385693756 cites W2009417754 @default.
• W4385693756 cites W2017196167 @default.
• W4385693756 cites W2028046413 @default.
• W4385693756 cites W2030933656 @default.
• W4385693756 cites W2031291644 @default.
• W4385693756 cites W2036042608 @default.
• W4385693756 cites W2044609304 @default.
• W4385693756 cites W2046033034 @default.
• W4385693756 cites W2051381895 @default.
• W4385693756 cites W2060726941 @default.
• W4385693756 cites W2067174909 @default.
• W4385693756 cites W2076003498 @default.
• W4385693756 cites W2080828217 @default.
• W4385693756 cites W2081693079 @default.
• W4385693756 cites W2085316857 @default.
• W4385693756 cites W2086790176 @default.
• W4385693756 cites W2088427790 @default.
• W4385693756 cites W2093346098 @default.
• W4385693756 cites W2125752728 @default.
• W4385693756 cites W2128572087 @default.
• W4385693756 cites W2171268876 @default.
• W4385693756 cites W2190331132 @default.
• W4385693756 cites W2323928241 @default.
• W4385693756 cites W2346247665 @default.
• W4385693756 cites W2411454388 @default.
• W4385693756 cites W2560946359 @default.
• W4385693756 cites W2734568102 @default.
• W4385693756 cites W2751124789 @default.
• W4385693756 cites W2780702312 @default.
• W4385693756 cites W2801981613 @default.
• W4385693756 cites W2900416870 @default.
• W4385693756 cites W2919633401 @default.
• W4385693756 cites W2923025694 @default.
• W4385693756 cites W2943191838 @default.
• W4385693756 cites W2945202622 @default.
• W4385693756 cites W2948039828 @default.
• W4385693756 cites W3003564351 @default.
• W4385693756 cites W3025226374 @default.
• W4385693756 cites W3036567943 @default.
• W4385693756 cites W307497677 @default.
• W4385693756 cites W3082045216 @default.
• W4385693756 cites W3125672775 @default.
• W4385693756 cites W3164990389 @default.
• W4385693756 cites W3173877488 @default.
• W4385693756 cites W3193807011 @default.
• W4385693756 cites W3197221637 @default.
• W4385693756 cites W4229017784 @default.
• W4385693756 cites W4281479355 @default.
• W4385693756 cites W4303418485 @default.
• W4385693756 doi "https://doi.org/10.1021/acs.iecr.3c01329" @default.
• W4385693756 hasPublicationYear "2023" @default.
• W4385693756 type Work @default.
• W4385693756 citedByCount "0" @default.
• W4385693756 crossrefType "journal-article" @default.
• W4385693756 hasAuthorship W4385693756A5049221911 @default.
• W4385693756 hasAuthorship W4385693756A5068168358 @default.
• W4385693756 hasConcept C113196181 @default.
• W4385693756 hasConcept C121332964 @default.
• W4385693756 hasConcept C145148216 @default.
• W4385693756 hasConcept C147597530 @default.
• W4385693756 hasConcept C147789679 @default.
• W4385693756 hasConcept C148093993 @default.
• W4385693756 hasConcept C178790620 @default.
• W4385693756 hasConcept C184651966 @default.
• W4385693756 hasConcept C185592680 @default.
• W4385693756 hasConcept C192552737 @default.
• W4385693756 hasConcept C199164860 @default.
• W4385693756 hasConcept C2780471494 @default.
• W4385693756 hasConcept C43617362 @default.
• W4385693756 hasConcept C4725764 @default.
• W4385693756 hasConcept C544153396 @default.
• W4385693756 hasConcept C544657597 @default.
• W4385693756 hasConcept C59593255 @default.
• W4385693756 hasConcept C69357855 @default.
• W4385693756 hasConcept C97355855 @default.
• W4385693756 hasConceptScore W4385693756C113196181 @default.
• W4385693756 hasConceptScore W4385693756C121332964 @default.
• W4385693756 hasConceptScore W4385693756C145148216 @default.
• W4385693756 hasConceptScore W4385693756C147597530 @default.
• W4385693756 hasConceptScore W4385693756C147789679 @default.
• W4385693756 hasConceptScore W4385693756C148093993 @default.
• W4385693756 hasConceptScore W4385693756C178790620 @default.
• W4385693756 hasConceptScore W4385693756C184651966 @default.
• W4385693756 hasConceptScore W4385693756C185592680 @default.
• W4385693756 hasConceptScore W4385693756C192552737 @default.

• next