A5102707356- Metal-Organic Frameworks: Synthesis and Applications
- Membrane Separation and Gas Transport
- Machine Learning in Materials Science
- Ionic liquids properties and applications
- Carbon Dioxide Capture Technologies
- Phase Equilibria and Thermodynamics
- Catalytic Processes in Materials Science
- Zeolite Catalysis and Synthesis
- NMR spectroscopy and applications
- Covalent Organic Framework Applications
- Advanced Photocatalysis Techniques
- Fuel Cells and Related Materials
- Advanced Nanomaterials in Catalysis
- Wireless Sensor Networks for Data Analysis
- Electrochemical Analysis and Applications
- Extraction and Separation Processes
- Catalysis and Oxidation Reactions
- Carbon and Quantum Dots Applications
- Graphene research and applications
- Crystallography and molecular interactions
- Silicone and Siloxane Chemistry
- CO2 Reduction Techniques and Catalysts
- Fiber-reinforced polymer composites
- TiO2 Photocatalysis and Solar Cells
- Carbon dioxide utilization in catalysis
National Energy Technology Laboratory
2018-2024
Braskem (Brazil)
2024
University of Wyoming
2024
Defense Logistics Agency
2024
Wyoming Department of Education
2024
Battelle
2023
Digital Research Alliance of Canada
2023
Leidos (United States)
2022
London Rebuilding Society
2019
AECOM (China)
2018
Mixed matrix membranes are being studied for their potential use in post-combustion carbon capture on the premise that they could dramatically lower costs relative to mature technologies available today.
Amine functionalization methods in porous organic polymers for CO 2 capture applications. The figure was created by Michael J. Gipple.
Molecular dynamics and Gibbs ensemble Monte Carlo simulations were used to compute the self-diffusion coefficients solubilities of CO2, CH4, H2 in model membranes consisting slit pores with diameters 2 5 nm. Solubility selectivities, diffusion permselectivities CO2 for binary gas mixtures CO2/CH4 CO2/H2 also computed. The calculations repeated same filled ionic liquid (IL) 1-n-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([C4mim]+[Tf2N]−) bulk IL. IL system was as a supported...
Self-diffusion and related short-time dynamic structural properties were investigated for mixtures of carbon dioxide the ionic liquid 1-n-butyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide [bmim]+[Tf2N]− a broad range molar fractions at different temperatures. The studies performed by novel multinuclear pulsed field gradient (PFG) NMR technique, which combines advantages high magnetic (17.6 T) (up to 30 T/m), in combination with molecular dynamics simulations. In general,...
The knowledge of the mixture solubility and diffusivity gases in ionic liquids (ILs) is critical for design supported liquid membranes (SILMs). Because mixed gas solubilities diffusivities ILs are much more difficult to measure than pure properties, data typically used along with an ideal solubility/diffusivity assumption estimate permselectivities. It not clear, however, if assumptions valid. In this work, molecular dynamics (MD) Gibbs ensemble Monte Carlo (GEMC) simulations were compute...
Using fixed atom force fields to model gas adsorption in flexible metal–organic frameworks (MOFs) is known pose difficulties accurately reproducing and predicting experimental results. This paper studies the difference accuracy between CO2 measurements MAF-2 ([Cu(etz)]∞ (MAF-2, Hetz) 3,5-diethyl-1,2,4-triazole), an NbO-type triazolate scaffold with a bcu cavity system attached ethyl groups. The field used run hybrid molecular dynamics, grand canonical Monte Carlo calculations were generated...
A simple approach was developed to computationally construct a polymer dataset by combining simplified molecular-input line-entry system (SMILES) strings of targeted backbone and variety molecular fragments. This method used create 14 datasets seven backbones molecules from two large (MOSES QM9). Polymer that were studied include four polydimethylsiloxane (PDMS) based backbones, poly(ethylene oxide) (PEO), poly(allyl glycidyl ether) (PAGE), polyphosphazene (PPZ). The generated can be for...
NMR exchange spectroscopy (EXSY) and diffusion (PFG NMR) were applied in combination with kinetic Monte Carlo (MC) simulations to investigate self-diffusion a mixture of carbon dioxide an amine-functionalized ionic liquid under conditions molecules between the reacted unreacted states mixture. EXSY studies enabled residence times be obtained two states, whereas PFG revealed time-dependent effective diffusivities for comparable larger than times. Analytical treatment attenuation curves as...
A simple approach was developed to computationally construct a polymer by composing simplified molecular-input line-entry system (SMILES) strings of backbone and molecular fragment. This method used create 14 datasets combining seven backbones two large (ZINC QM9). Polymer that were studied include four polydimethylsiloxane (PDMS) based backbones, polyethylene oxide (PEO), poly-allyl glycidyl ether, polyphosphazene. The generated can be for various cheminformatics tasks, including...
Corn stover, an agricultural waste, was used to prepare nitrogen self-doped carbon quantum dots (CQDs) through a simple hydrothermal method with only water at near room temperature for the first time. The surface, electrochemical, and photovoltaic characteristics of CQDs doped TiO2 in dye sensitized solar cells (DSSCs) were thoroughly systematically examined. average diameter blue-fluorescence measured by high-resolution transmission electron microscope (HR-TEM) 4.63 ± 0.87 nm, which...