Extended ensemble molecular dynamics study of cellulose I–ethylenediamine complex crystal models: atomistic picture of desorption behaviors of ethylenediamine
Toshifumi Yui, Takuya Uto
Topics & Concepts
EthylenediamineMolecular dynamicsMoleculeDesorptionCelluloseCrystal (programming language)SolvationMaterials scienceChemical physicsChemistryCrystallographyComputational chemistryPhysical chemistryAdsorptionComputer scienceOrganic chemistryProgramming languageAdvanced Cellulose Research StudiesLignin and Wood ChemistryPolysaccharides and Plant Cell Walls