A5078340612- Carbon Dioxide Capture Technologies
- Graphene research and applications
- Ionic liquids properties and applications
- Membrane Separation and Gas Transport
- Network Security and Intrusion Detection
- Machine Learning in Materials Science
- Covalent Organic Framework Applications
- Catalytic Processes in Materials Science
- Membrane-based Ion Separation Techniques
- X-ray Diffraction in Crystallography
- Mobile Ad Hoc Networks
- Electrochemical Analysis and Applications
- Catalysis and Hydrodesulfurization Studies
- Extraction and Separation Processes
- Thermal and Kinetic Analysis
- Fuel Cells and Related Materials
- Graphene and Nanomaterials Applications
- Molecular Communication and Nanonetworks
- Opportunistic and Delay-Tolerant Networks
- Boron and Carbon Nanomaterials Research
- Neuroinflammation and Neurodegeneration Mechanisms
- Alzheimer's disease research and treatments
- Catalysis for Biomass Conversion
- Membrane Separation Technologies
- Phase Equilibria and Thermodynamics
Pacific Northwest National Laboratory
2020-2025
Battelle
2023
Physical Sciences (United States)
2023
Ningbo University
2019-2022
Washington State University
2022
Government of the United States of America
2022
Yunnan University
2015-2022
Pennsylvania State University
2016-2020
Richland College
2020
University of Florida
2016-2019
Single-site copper-based catalysts have shown remarkable activity and selectivity for a variety of reactions. However, deactivation by sintering in high-temperature reducing environments remains challenge often limits their use due to irreversible structural changes the catalyst. Here, we report zeolite-based copper which oxide agglomerates formed after reaction can be repeatedly redispersed back single sites using an oxidative treatment air at 550 °C. Under different environments,...
The friction of adjacent Tin+1Cn (n = 1, 2, and 3) MXene layers is investigated using density functional theory (DFT) calculations classical molecular dynamics simulations with ReaxFF potentials. reveal the sliding pathways in all three systems low energy barriers. coefficients for interlayer are evaluated static calculations. Both DFT methods predict between 0.24 0.27 normal loads less than 1.2 GPa. effect titanium (Ti) vacancies sublayers terminal oxygen (O) at surfaces on further...
Enhanced sampling ab initio simulations enable to study chemical phenomena in catalytic systems including thermal effects & anharmonicity, collective dynamics describing enthalpic entropic contributions, which can significantly impact on reaction free energy landscapes.
Abstract Carbon capture, utilization and storage is a key yet cost-intensive technology for the fight against climate change. Single-component water-lean solvents have emerged as promising materials post-combustion CO 2 but little known regarding their mechanism of action. Here we present combined experimental modelling study single-component solvents, find that capture accompanied by self-assembly reverse-micelle-like tetrameric clusters in solution. This spontaneous aggregation leads to...
The hydrogenation of benzaldehyde to benzyl alcohol on carbon-supported metals in water, enabled by an external potential, is markedly promoted polarization the functional groups. presence polar co-adsorbates, such as substituted phenols, enhances rate aldehyde two effects, that is, polarizing carbonyl group and increasing probability forming a transition state for H addition. These effects enable route, which phenol acts conduit proton addition, with higher than direct transfer from...
Alzheimer's disease (AD) is characterized by progressive neurodegeneration and impaired cognitive functions. Fascaplysin a β-carboline alkaloid isolated from marine sponge Fascaplysinopsis bergquist in 1988. Previous studies have shown that fascaplysin might act on acetylcholinesterase β-amyloid (Aβ) to produce anti-AD properties. In this study, series of derivatives were synthesized. The cholinesterase inhibition activities, the neuronal protective effects, toxicities these compounds...
Swarm intelligence-based algorithms have proven successful in exploring a potential energy surfaces (PESs) of chemical systems. One the major limitations to recent implementations these is that they been implemented serially. To overcome this limitation we present our asynchronously parallel global optimisations (GO) artificial bee colony (ABC) methodology: pyGlobOpt. Furthermore, demonstrate methodologies properly tune and enhance pyGlobOpt for system specific character by developing...
Due to their unique physiochemical properties that may be tailored for specific purposes, ionic liquids (ILs) have been investigated various applications, including chemical separations, catalysis, energy storage, and space propulsion. The different cations anions comprising ILs selected optimize a range of desired properties, such as thermal stability, conductivity, volatility, leading the designation certain designer “green” solvents. effect counterions on is both fundamental scientific...
As the chemical industry shifts toward sustainable practices, there is a growing initiative to replace conventional fossil-derived solvents with environmentally friendly alternatives such as ionic liquids (ILs) and deep eutectic (DESs). Artificial intelligence (AI) plays key role in discovery design of novel development green processes. This review explores latest advancements AI-assisted solvent screening specific focus on machine learning (ML) models for physicochemical property prediction...
The work presented in this study highlights an interesting and growing area the biochemical separations field. Biochemical of 2,3-butanediol from a fermentation broth presents non-trivial multifaceted task that requires careful consideration deep understanding solvent-solute interactions present mixture. In study, we have developed database 39,397 containing data with unique pairs, their SMILES string representation solubility pair. We further partitioned these into organic aqueous subsets...
Unraveling the physical and chemical properties of graphene–metal contacts is a key step toward development graphitic electronic nanodevices. Although many studies have revealed way that various metals interact with graphene, few described structure behavior large pieces nanostructures under different conditions. Here, we present first classical molecular dynamics study graphene–titanium (G–Ti) structures, without substrates. Physical equilibrium structures G–Ti interfaces amounts titanium...
The adsorption of pure SO2 and H2S their selective from various gas mixtures by porous aromatic frameworks (PAFs) are investigated using grand canonical Monte Carlo (GCMC) simulations first-principles density functional theory calculations. influence groups including −CH3, −CN, −COOH, −COOCH3, −OH, −OCH3, −NH2, −NO2 on the as well capture SO2/N2, SO2/CO2, H2S/CO2, H2S/CH4 is explored. Our calculations indicate that PAFs exhibit high loadings for at 298 K up to 40 bar compare other gases such...
Functionalization of graphene oxide (GO) membranes is generally achieved using carboxyl groups as binding sites for ligands. Herein, by taking advantage the ability imidazolium-based ionic liquids (ILs) to undergo an epoxide ring-opening reaction, a new approach GO modification was established, in which ILs were bonded abundant epoxides on without sacrificing groups. Computational methods confirmed this unique configuration GO, enabled dispersion IL/GO flakes water facile casting into...
Polyoxometalates (POMs) with localized radical or open-shell metal sites have the potential to be used as transformative electronic spin based molecular qubits (MQs) for quantum computing (QC). For practical applications, MQs immobilized in electronically optically addressable arrays which introduces interactions supports well neighboring POMs. Herein, we synthesized Keggin POMs both tungsten (W) and vanadium (V) addenda atoms. Ion soft landing, a highly-controlled surface modification...
Titanium carbide is used as a primary component in coating materials, thin films for electronic devices, and composites. Here, the structure of coherent semicoherent interfaces formed between close-packed TiC (111) Ti (0001) investigated classical molecular dynamics simulations. The forces on atoms simulations are determined using newly developed potential under framework third-generation charge optimized many-body (COMB3) suite potentials. work adhesion energies calculated compared with...
Abstract Capturing carbon dioxide from post‐combustion gas streams is an energy‐intensive process that required prior to either converting or sequestering CO 2 . Although a few commercial 1st and 2nd generation aqueous amine technologies have been proposed, the cost of capturing with these remains high. One approach decrease costs capture has development water‐lean solvents aim increase efficiency by reducing water content in solution. Water‐lean solvents, such as γ‐aminopropyl...
Abstract The hydrogenation of benzaldehyde to benzyl alcohol on carbon‐supported metals in water, enabled by an external potential, is markedly promoted polarization the functional groups. presence polar co‐adsorbates, such as substituted phenols, enhances rate aldehyde two effects, that is, polarizing carbonyl group and increasing probability forming a transition state for H addition. These effects enable route, which phenol acts conduit proton addition, with higher than direct transfer...
Functionalization of electrodes with clusters hydrophobic molecules may improve the energy efficiency and selectivity electrochemical separations by modulating desolvation process occurring at interface. Ionic liquids (ILs), which have a broad range compositions properties, are potential candidates for controlling transport, desolvation, adsorption target ions interfaces. Herein, we report joint experimental theoretical investigation structure, stability, selective properties IL...
Formation of highly reducible ionic liquid lead complexes in dilute aqueous solutions opens up new opportunities to employ green liquids separate heavy toxic metals efficiently.