A5017216689- Radioactive element chemistry and processing
- Nuclear Materials and Properties
- Radioactive contamination and transfer
- Carbon Dioxide Capture Technologies
- Phase Equilibria and Thermodynamics
- Pickering emulsions and particle stabilization
- Membrane Separation and Gas Transport
- Machine Learning in Materials Science
- Advanced Polymer Synthesis and Characterization
- Rare-earth and actinide compounds
- Heat and Mass Transfer in Porous Media
- CO2 Reduction Techniques and Catalysts
- Fusion materials and technologies
- Ionic liquids properties and applications
- Spectroscopy and Quantum Chemical Studies
- Fluid Dynamics and Mixing
- Chemical Synthesis and Characterization
- Synthesis and properties of polymers
- Fuel Cells and Related Materials
- Process Optimization and Integration
- Carbon dioxide utilization in catalysis
- Wireless Sensor Networks for Data Analysis
- Surfactants and Colloidal Systems
- Chemical and Physical Properties in Aqueous Solutions
- Catalysis and Oxidation Reactions
National Energy Technology Laboratory
2019-2025
Defense Logistics Agency
2021-2024
Leidos (United States)
2019-2022
University of Notre Dame
2012-2019
Notre Dame of Dadiangas University
2018-2019
Intra- and intermolecular force field parameters for the interaction of actinyl ions (AnO2(n+), where, An = U, Np, Pu, Am n 1, 2) with water have been developed using quantum mechanical calculations. Water was modeled extended simple point charge potential (SPC/E). The resulting consists a form in which interactions are pairwise Lennard-Jones functions plus partial terms. Intramolecular bond stretching angle bending treated harmonic functions. new potentials were used to carry out extensive...
Advances in computational algorithms and methodologies make it possible to use highly accurate quantum mechanical calculations develop force fields (pair-wise additive intermolecular potentials) for condensed phase simulations. Despite these advances, this approach faces numerous hurdles the case of actinyl ions, AcO2(n+) (high-oxidation-state actinide dioxo cations), mainly due complex electronic structure resulting from an interplay s, p, d, f valence orbitals. Traditional methods a pair...
The dynamics of actinyl ions (AnO<sub>2</sub><sup>n+</sup>) in aqueous solutions is important not only for the design advanced separation processes but also understanding fate actinides environment.
Abstract Foaming prediction is critical for selecting materials and designing processes in industries such as bioprocessing gas processing. Existing models lack the generality needed a wide range of overlook foaming behavior pure liquids. This work presents novel method predicting liquids based on their density, surface tension, viscosity, using Reynolds ( Re ) Ohnesorge Oh numbers. A map, leveraging theory fluid drop behavior, was developed by plotting these map delineates distinct...
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...
Actinyl ions (AnO<sub>2</sub><sup>n+</sup>), the form in which actinides are commonly found aqueous solution, important species nuclear fuel cycle.
We have explored the relationship between physical properties and foaming behavior of 30 wt % aqueous monoethanolamine (MEA) solutions with three different surfactant-like additives. The additives included one commercial surfactant, cetyltrimethylammonium bromide (CTAB), two CO2 capture catalysts that behave as weak surfactants. interest were additives' affinity for liquid–vapor interface viscosity, surface tension, elasticity solutions. using molecular dynamics simulations well experiments....
This work describes the preparation of a set nine new novel hydrophobic PEG-substituted solvents. These solvents include linear, T-shaped, and disubstituted conformations PEG grafted with PDMS molecule. The effect changing both molecular conformation length side arm on physical properties CO2 absorption capacity was studied. are intended for separation H2 in precombustion capture to replace current-state-of-the-art glycol-based operate at higher temperature. exceptionally well suited...
A computational scheme was used to screen physical solvents for CO2 pre-combustion capture by integrating the commercial NIST database, an in-house chem-informatics, and molecular modeling. commercially available screened hydrophobic solvent, diethyl sebacate, identified from screening with favorable properties promising absorption performance. The performance use sebacate in has also been confirmed experiments. Water loading is very low, therefore, water kept H2 gas stream. interaction...
Foaming prediction is essential for the rational selection of materials and design processes in diverse industries ranging from bioprocesses to gas processing facilities. Existing foaming models lack generality needed a wide range overlook pure liquids. This work introduced novel approach predict liquids based on their density, surface tension, viscosity, calculated through Reynolds (Re) Ohnesorge (Oh) numbers. A map, representing plot between these numbers, was constructed by leveraging...
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...
Previous success in improving the CO2 capacity of physical solvents for pre-combustion carbon capture by imparting poly(ethylene glycol) (PEG) functionality led us to compare tributyl phosphate (TBP), tri-isobutyl (TiBP) and three analogous organophosphate which length PEG-substitution was varied. The PEG-substituted proved have acceptable densities viscosities application interest, but all showed poorer absorption than TBP or TiBP. Inclusion hydrophilic PEG groups (1) – (3) also undesired...
The aggregation of uranyl nanoclusters is investigated with molecular dynamics simulations.