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Meeting Materials Science & Technology 2019
Symposium Synthesis, Characterization, Modeling and Applications of Functional Porous Materials
Presentation Title Density Functional Theory Studies of Ferrous Metal-organic Cages
Author(s) Eric Cockayne, Mitchell C. Groenenboom, Kathleen A. Schwarz
On-Site Speaker (Planned) Eric Cockayne
Abstract Scope Coordination cages, also known as metal-organic cages (MOC), consist of metal ions or clusters linked by organic ligands to form a closed structure. In many cases, the interior is large enough to accommodate a adsorbate molecule in a "guest-host" relationship. We have investigated the structural and charge properties of two MOCs using density functional theory: the 384-atom tetrahedral Fe(II) triazine MOC of Bolliger et al. [J. Am. Chem. Soc. 2014, 136, 14545−14553] and a 118-atom analog with a similar Fe(II) environment. The crystalline sulfate structures of each MOC were predicted. Phonon frequencies and dynamical ionic charges were calculated Anomalous dynamical changes were rationalized in terms of electronic Wannier functions. Preliminary molecular dynamics studies of ion pairing in aqueous solution were performed.
Proceedings Inclusion? Definite: At-meeting proceedings

OTHER PAPERS PLANNED FOR THIS SYMPOSIUM

3-D Topology of Micropores, Voids, and Channels in Selected Crystalline Porphyrins.
3D Morphology and Mechanical Behavior of Porous Cu Fabricated by Chemical De-Alloying Method
A Modified Scaling Law for Stiffness of Nanoporous Materials Accounting for Deformation Mode Effects of Nodes and Ligaments
A ScSZ-MC Dual-Phase Membrane for Pre-Combustion CO2 Capture
An Attempt to Interpret Pressure and Temperature Dependent Elasticity of Porous Ceramics using Resonant Ultrasound Spectroscopy
Defect-driven Metal Oxide Electrodes for Lithium Ion Batteries
Density Functional Theory Studies of Ferrous Metal-organic Cages
First-Principles Studies of Porous Manganese Dioxide Octahedral Molecular Sieve OMS-5
Flexible Metal-Organic Framework (MOF), NiL[Ni(CN)4]n, L=Azo-Pyridine
Flexible Metal-organic Frameworks for Gas Separation: A Mechanistic Investigation
Gas-Diffusion Layer Properties and Tin Electrodeposition Parameters for Carbon Dioxide Reduction Electrocatalysts
Metal-organic Framework Thin Films as Chemical Sensing Layer
Modeling of the Processes of Obtaining Porous Materials under SHS Conditions
Organic Functionalized One-Step Filtration-Catalysis Photoresponsive Titania Membranes
Oriented Growth of Covalent Organic Framework (COF) Films on Metal-hydroxides Thin Film
P2-77: A Novel Styrene-assisted Monomer Route for Polymer Derived Macroporous SiBCN Ceramic Monolith
P2-78: An Atomic Force Microscopic Investigation on Single Secondary Particle of Silica Aerogel Monolith
P2-79: Corrosion Studies of Open Cell Aluminum Foams in Simulated Marine Environments
P2-80: Epoxy Foam based Composites for Anechoic Chamber Application: From Elaboration to a Dielectric Characterization
P2-81: Foam Composites for Planar Absorber Application
P2-82: Inorganic Foam Composites for Absorption in X Band Frequency Range
P2-84: Rapid, Additive Synthesis of Functional Metal-Organic Framework Thin Films
P2-85: Time-Domain Thermoreflectance Investigation of the Thermal Conductivity for Amorphous Nano-porous Organo-Silicate Thin Films
Phase Field Simulation of Ni Coarsening in the Porous Anode of Solid Oxide Fuel Cell
Physisorbent Coated Sensors for Remote Leak Detection of CH4
Reference High-Pressure Adsorption Isotherms: Results of Interlaboratory Studies
Stochastic Mechanical Modeling of Nanoporous Materials Accounting for Connectivity and Mixed Loading States
Structure-Mechanical Properties In Solid Solution Strengthened Nanoporous Copper Alloys.
Studying the Scaling Laws and Mechanical Properties of Nano Porous (NP) Metals
Tensile Behavior of Stitched Log-pile Structures Developed via Direct Laser Writing
The Formation of Intermetallic Catalysts Porous Structures
Thermodynamic Complexity of Transition Metal Ion-Exchanged Zeolites
Understanding the Influence of Novel CO2-responsive Phase Changing Fluids on Directing Flow Through Geo-mimicked and Natural Porous Materials for Energy Recovery
UntiDual-Layer MOF Composite Membranes with Tunable Gas Transport Properties for Post-combustion CO2 Separationtled

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