Browsing Natural and Mathematical Sciences by Subject "Molecular simulation"
Now showing items 1-5 of 5
-
Facile synthesis of 2D Zn(II) coordination polymer and its crystal structure, selective removal of methylene blue and molecular simulations
(Elsevier, 2017)A new coordination polymer {[Zn(μ3-ppda)(H2O)(μ-bpa)Zn(μ-ppda)(μ-bpa)]·4H2O}n (1) (ppda = 1,4-phenylenediacetate, bpa = 1,2-bis(4-pyridyl)ethane) has been synthesized by microwave-assisted reaction and characterized by ... -
High-throughput molecular simulations of metal organic frameworks for co2 separation: opportunities and challenges
(Frontiers Media, 2018-02-02)Metal organic frameworks (MOFs) have emerged as great alternatives to traditional nanoporous materials for CO2 separation applications. MOFs are porous materials that are formed by self-assembly of transition metals and ... -
Molecular simulations of COFs, IRMOFs and ZIFs for adsorption-based separation of carbon tetrachloride from air
(Elsevier, 2019-01)Covalent organic frameworks (COFs), metal organic frameworks (MOFs) and zeolitic imidazolate frameworks (ZIFs) have been widely studied gas separation applications due to their large surface areas, high pore volumes, tunable ... -
A new era of modeling MOF-based membranes: Cooperation of theory and data science
(Wiley, 2024-01)Membrane-based separation can offer significant energy savings over conventional separation methods. Given their highly customizable and porous structures, metal–organic frameworks- (MOFs) are considered as next-generation ... -
Revealing the performance of bio-MOFs for adsorption-based uremic toxin separation using molecular simulations
(Elsevier, 2022-03-01)Recently, adsorption-based separation methods have been used to remove uremic toxins from the blood of chronic kidney patients. Among the porous adsorbents, metal organic frameworks (MOFs) are recognized as potential ...
Share this page