Concepedia

Evaluating equilibrium and kinetics of CO2 and N2 adsorption into amine-functionalized metal-substituted MIL-101 frameworks using molecular simulation

Mina Sedighi, Mohammad Reza Talaie, Hassan Sabzyan, Seyed Foad Aghamiri, Pu Chen

Fuel · 2021 · 34 citations · 73 references

Concepts

Natural SciencesChemical EngineeringChemistryChemical KineticsComputational ChemistrySurface ScienceAdsorption ProcessesKinetic ModelingMolecular DynamicsMolecular SimulationSurface AdsorptionSurface KineticsAdsorption ChemistryAdsorption EquilibriumAdsorption KineticsAdsorption ModelingMetal-organic Framework AdsorptionMetal-organic FrameworksSurface Adsorption Simulation

References

73

Fast Parallel Algorithms for Short-Range Molecular Dynamics

Steven J. Plimpton · Journal of Computational Physics · 1995 · 44.6K citations

Computing, High-performance Computing, Physics +10

Computer Simulation of Liquids

S. P, K. J · Journal of Molecular Liquids · 1988 · 15.9K citations

Natural Sciences, Computer Science, Physics +12

COMPASS: An ab Initio Force-Field Optimized for Condensed-Phase ApplicationsOverview with Details on Alkane and Benzene Compounds

Huai Sun · The Journal of Physical Chemistry B · 1998 · 5.9K citations

Natural Sciences, Chemistry, Physics +17

A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions

Yan Zhao, Donald G. Truhlar · The Journal of Chemical Physics · 2006 · 5.1K citations

Natural Sciences, Chemistry, Physics +17

Thermodynamics of mixed‐gas adsorption

Alan L. Myers, John M. Prausnitz · AIChE Journal · 1965 · 3.7K citations

Natural Sciences, Chemical Engineering, Chemistry +17