2024
Molecular simulations of organic solvent transport in dense polymer membranes: Solution-diffusion or pore-flow mechanism?
He J, Fan H, Elimelech M, Li Y. Molecular simulations of organic solvent transport in dense polymer membranes: Solution-diffusion or pore-flow mechanism? Journal Of Membrane Science 2024, 708: 123055. DOI: 10.1016/j.memsci.2024.123055.Peer-Reviewed Original ResearchDense polymer membranesPolymer membranesOrganic solventsSolution-diffusion modelHigh-performance polymer membranesSolvent transportFractional free volumeMolecular-level guidanceOrganic solvent nanofiltrationMolecular dynamics simulationsPore flow mechanismNon-equilibrium molecular dynamics simulationsMembrane pore sizeSolvent sizeSolvent permeanceSolvent nanofiltrationSeparation applicationsTransport mechanisms of waterMolecular simulationsFree volumeDynamics simulationsWater transport mechanismSolventReverse osmosisSolution-diffusionThe physical basis for solvent flow in organic solvent nanofiltration
Fan H, He J, Heiranian M, Pan W, Li Y, Elimelech M. The physical basis for solvent flow in organic solvent nanofiltration. Science Advances 2024, 10: eado4332. PMID: 38875330, PMCID: PMC11177934, DOI: 10.1126/sciadv.ado4332.Peer-Reviewed Original ResearchOrganic solvent nanofiltrationOrganic solvent nanofiltration membranesMembrane pore structureSolvent nanofiltrationNonequilibrium molecular dynamics simulationsMolecular dynamics simulationsPore structureSolvent transport mechanismsSolvent moleculesSolvent flowSolvent permeanceSolvent affinityOSN membranesFlory-Rehner theoryDynamics simulationsSolvent transportMembrane technologyChemical separationNanofiltrationPressure gradientPermeanceStructureTransport mechanismMoleculesInhibition of silica scaling with functional polymers: Role of ionic strength, divalent ions, and temperature
Kaneda M, Cao T, Dong D, Zhang X, Chen Y, Zhang J, Bryantsev V, Zhong M, Elimelech M. Inhibition of silica scaling with functional polymers: Role of ionic strength, divalent ions, and temperature. Water Research 2024, 258: 121705. PMID: 38776744, DOI: 10.1016/j.watres.2024.121705.Peer-Reviewed Original ResearchInhibition efficiencySilicic acid solutionAcid solutionPolymerization inhibitorIonic strengthMolecular dynamics simulationsDivalent ionsFunctional polymersAmmonium groupsSodium ionsInorganic cationsDynamics simulationsDivalent inorganic cationsInhibition performanceIonsSolution conditionsCationsPolymerSolution temperatureEffective stabilizationElevated temperaturesSilicaSilica scale formationSilica scaleSaline industrial wastewater
2023
Molecular Design of Functional Polymers for Silica Scale Inhibition
Kaneda M, Dong D, Chen Y, Zhang X, Xue Y, Bryantsev V, Elimelech M, Zhong M. Molecular Design of Functional Polymers for Silica Scale Inhibition. Environmental Science And Technology 2023, 58: 871-882. PMID: 38150403, DOI: 10.1021/acs.est.3c06504.Peer-Reviewed Original ResearchConceptsFunctional polymersSilica polymerizationSilicic acidNitrogen-containing polymersMolecular design principlesWater treatment membranesExtended chain conformationMolecular dynamics simulationsSuperior inhibition performanceNeutral pH conditionsSilicic acid precursorsCondensation reactionPolymer chainsHydration shellMolecular designMolecular structureAlkyl segmentsAmine groupsSilica inhibitionMaterial synthesisAmide groupInhibition performancePolymersChain conformationHydrophobic nature