Modelling drug adsorption in metal–organic frameworks: the role of solvent
Abhishek T. Sose, Hannah D. Cornell, Bradley Gibbons, Ashley A. Burris, Amanda J. Morris, Sanket A. Deshmukh
Abstract
) energy decreased with decrease in the size of a drug molecule in all three MOFs at all simulated pressures. At high pressure the interaction energy increases with increase in the MOFs pore size as the number of molecules adsorbed increases. Thus, our research shows the important role played by solvent in drug adsorption and suggests that it is critical to consider solvent while performing computational studies.
Topics & Concepts
Metal-organic frameworkAdsorptionOrganic solventSolventChemistryDrugInorganic chemistryChemical engineeringOrganic chemistryPharmacologyMedicineEngineeringMetal-Organic Frameworks: Synthesis and ApplicationsEnhanced Oil Recovery TechniquesX-ray Diffraction in Crystallography