Molecular Dynamics Simulations of the Adsorption of Phthalate Esters on Smectite Clay Surfaces

Physics & Astronomy

• phthalates 98%
• montmorillonite 92%
• esters 81%
• clays 78%
• adsorption 54%
• molecular dynamics 51%
• methodology 32%
• contaminants 31%
• simulation 27%
• affinity 22%
• partitions 19%
• free energy 16%
• disrupting 14%
• plasticizers 13%
• adsorbents 12%
• intercalation 11%
• water 11%
• coefficients 10%
• lamella 10%
• molecules 10%
• soils 10%
• solid surfaces 10%
• minerals 10%
• interlayers 9%
• predictions 5%
• diffraction 5%
• x rays 4%

Engineering & Materials Science

• Molecular dynamics 79%
• Esters 77%
• Clay 69%
• Adsorption 69%
• Impurities 41%
• Computer simulation 38%
• Clay minerals 38%
• Free energy 33%
• Molecules 27%
• Intercalation 21%
• Nanopores 21%
• Surface charge 20%
• Charge density 19%
• Plasticizers 18%
• Specific surface area 18%
• Adsorbents 17%
• Water 15%
• X ray diffraction 13%
• Soils 11%
• Experiments 5%

Chemical Compounds

• Phthalate Ester 100%
• Phthalate 66%
• Molecular Dynamics 52%
• Simulation 44%
• Adsorption 34%
• Partition Coefficient 24%
• Surface 22%
• Free Energy of Adsorption 15%
• Clay Mineral 13%
• Plasticizer 11%
• Charge Density 11%
• Intercalation Compound 10%
• Soil 10%
• Specific Surface Area 9%
• Gibbs Free Energy 8%
• Adsorbent 8%
• Molecule 8%
• Environment 6%
• X-Ray Diffraction 5%