High-efficiency prediction of water adsorption performance of porous adsorbents by lattice grand canonical Monte Carlo molecular simulation
Zhilu Liu, Wei Li, Song Li
Abstract
A lattice GCMC method (LGCMC) was attempted to accurately and rapidly simulate the water adsorption performance of adsorbents using a coarse-grained Molinero water (mW) model.
Topics & Concepts
Monte Carlo methodAdsorptionPorosityGrand canonical ensembleStatistical physicsMaterials scienceLattice (music)ThermodynamicsPhysicsChemistryPhysical chemistryMathematicsStatisticsComposite materialAcousticsCatalytic Processes in Materials ScienceMathematical Approximation and IntegrationMetal-Organic Frameworks: Synthesis and Applications