2025
Molecular simulations reveal gas transport mechanisms in polyamide membranes
Qian J, Wang R, Wu H, Wang F, Elimelech M. Molecular simulations reveal gas transport mechanisms in polyamide membranes. Journal Of Membrane Science 2025, 731: 124056. DOI: 10.1016/j.memsci.2025.124056.Peer-Reviewed Original ResearchGas separation processesPA membraneGas separationM-phenylenediamineMembrane-based gas separationsTrimesoyl chlorideSingle gas permeationMolecular dynamics simulationsMolecular sieving effectNon-equilibrium molecular dynamics simulationsSeparation processPolymerization of m-phenylenediamineMembrane pore structureAromatic polyamidesNanoporous materialsSmall gasesInterfacial polymerization of m-phenylenediamineMolecular simulationsPolymeric membranesDynamics simulationsInterfacial polymerizationGas permeationPA filmSieving effectPore size distribution
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-diffusion
2020
Direct observation of anisotropic growth of water films on minerals driven by defects and surface tension
Yalcin SE, Legg BA, Yeşilbaş M, Malvankar NS, Boily JF. Direct observation of anisotropic growth of water films on minerals driven by defects and surface tension. Science Advances 2020, 6: eaaz9708. PMID: 32832658, PMCID: PMC7439304, DOI: 10.1126/sciadv.aaz9708.Peer-Reviewed Original ResearchMineral nanoparticlesWater filmAmplitude-modulated atomic force microscopyAtomic force microscopyFilm surface energySmooth film surfaceNanoscale topographyForce microscopySurface tensionWater vaporNanoparticlesMolecular simulationsAnisotropic growthHigh surface tensionSurface energyFilm surfaceThick filmsInhomogeneous thicknessThick meniscusFilm growthFilmsWater layerIce nucleationAtmospheric processesElement cycling
2019
Thermodynamically driven assemblies and liquid–liquid phase separations in biology
Falahati H, Haji-Akbari A. Thermodynamically driven assemblies and liquid–liquid phase separations in biology. Soft Matter 2019, 15: 1135-1154. PMID: 30672955, DOI: 10.1039/c8sm02285b.Peer-Reviewed Original ResearchConceptsPhase separationBiological self-assembly processesSelf-assembly processLiquid-liquid phase separationUnderlying physical principlesDriven AssemblyIntermolecular interactionsPhysical originBiomolecular complexesMembraneless organellesMolecular simulationsPhysicsPhysical principlesStatistical physicsSeparationThermodynamic variablesExperimental verificationAssembly processSustenance of lifeThermodynamicsBiological implicationsAssemblyComputational techniquesSubcellular structuresEnergy
2016
Design and synthesis of purine analogues as highly specific ligands for FcyB, a ubiquitous fungal nucleobase transporter
Lougiakis N, Gavriil E, Kairis M, Sioupouli G, Lambrinidis G, Benaki D, Krypotou E, Mikros E, Marakos P, Pouli N, Diallinas G. Design and synthesis of purine analogues as highly specific ligands for FcyB, a ubiquitous fungal nucleobase transporter. Bioorganic & Medicinal Chemistry 2016, 24: 5941-5952. PMID: 27720327, DOI: 10.1016/j.bmc.2016.09.055.Peer-Reviewed Original ResearchOrganic–inorganic interface simulation for new material discoveries
Ramakrishnan S, Zhu J, Gergely C. Organic–inorganic interface simulation for new material discoveries. Wiley Interdisciplinary Reviews Computational Molecular Science 2016, 7 DOI: 10.1002/wcms.1277.Peer-Reviewed Original ResearchProtein-surface interactionsMol Sci 2017Protein adsorption behaviorForce field developmentMolecular simulation methodsOrganic-inorganic interactionsNew materials discoveryInorganic surfacesBio-interfacesInterface scienceAdsorption behaviorComputational materials scienceSolvation effectsComputational BiochemistryNanobiotechnological applicationsMolecular simulationsFF parametersCoarse-grain simulationsMaterials discoveryConformational samplingMolecular dynamicsMaterials scienceAtomic levelNanoscale levelSurface morphology
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