Molecular Simulation of Capture of Sulfur-Containing Gases by Porous Aromatic Frameworks

Engineering & Materials Science

• Functional groups 100%
• Adsorption 92%
• Sulfur 91%
• Gas adsorption 56%
• Gases 54%
• Gas mixtures 43%
• Coulomb interactions 30%
• Density functional theory 28%
• Electrons 19%
• Molecules 18%
• Temperature 7%

Physics & Astronomy

• sulfur 90%
• adsorption 72%
• selectivity 51%
• gases 48%
• simulation 36%
• gas mixtures 25%
• low pressure 11%
• inclusions 10%
• density functional theory 10%
• electrostatics 10%
• trends 10%
• porosity 9%
• molecules 7%
• electrons 5%
• interactions 5%

Chemical Compounds

• Simulation 60%
• Porosity 55%
• Monte Carlo Method 50%
• Gas 50%
• Adsorption 40%
• Purity 18%
• Mixture 15%
• Pressure 13%
• Pore 7%
• Density Functional Theory 7%
• Volume 6%
• Molecule 4%