Chemical Sciences Division Publications

Publications

Spontaneous imbibition of water and determination of effective contact angles in the Eagle Ford Shale Formation using neutron imaging

Journal: Spinger Link

Understanding of fundamental processes and prediction of optimal parameters during the horizontal drilling and hydraulic fracturing process results in economically effective improvement of oil and natural gas extraction. Although modern analytical and computational models can capture fracture growth, there is a lack...

Destabilization of Magnetic Order in a Dilute Kitaev Spin Liquid Candidate

Journal: APS Physics

The insulating honeycomb magnet α−RuCl3 exhibits fractionalized excitations that signal its proximity to a Kitaev quantum spin liquid state; however, at T=0 , fragile long-range magnetic order arises from non-Kitaev terms in the Hamiltonian. Spin vacancies in the form of Ir3+ substituted for Ru are found to...

Insights into the Evolution of Host Association through the Isolation and Characterization of a Novel Human Periodontal Pathobiont, Desulfobulbus oralis

Journal: American Society for Microbiology

The human oral microbiota encompasses representatives of many bacterial lineages that have not yet been cultured. Here we describe the isolation and characterization of previously uncultured Desulfobulbus oralis, the first human-associated representative of its genus. As mammalian-associated microbes rarely have free-...

Bis-lactam-1,10-phenanthroline (BLPhen), a New Type of Preorganized Mixed N,O-Donor Ligand That Separates Am(III) over Eu(III) with Exceptionally High Efficiency

Journal: Inorganic Chemistry

We report a new family of preorganized bis-lactam-1,10-phenanthroline (BLPhen) complexants that possess both hard and soft donor atoms within a convergent cavity and show unprecedented extraction strength for the trivalent f-block metal ions. BLPhen ligands with saturated and unsaturated δ-lactam rings have notable...

Theoretical prediction of Am(III)/Eu(III) selectivity to aid the design of actinide-lanthanide separation agents

Journal: Dalton Transactions

Selective extraction of minor actinides from lanthanides is a critical step in the reduction of radiotoxicity of spent nuclear fuels. However, the design of suitable ligands for separating chemically similar 4f- and 5f-block trivalent metal ions poses a significant challenge. First-principles calculations should play...

On the structure dependence of CO oxidation over CeO 2 nanocrystals with well-defined surface planes

Journal: Journal of Catalysis

CO oxidation is a model reaction for probing the redox property of ceria-based catalysts. In this study, CO oxidation was investigated over ceria nanocrystals with defined surface planes (nanoshapes) including rods ({110}+{100}), cubes ({100}), and octahedra ({111}). To understand the strong dependence of CO oxidation...

Superstretchable, Self-Healing Polymeric Elastomers with Tunable Properties

Journal: Advanced Functional Materials

Utilization of self-healing chemistry to develop synthetic polymer materials that can heal themselves with restored mechanical performance and functionality is of great interest. Self-healable polymer elastomers with tunable mechanical properties are specially attractive for a variety of applications. Herein, a series...

Mechanically Robust, Sodium-Ion Conducting Membranes for Nonaqueous Redox Flow Batteries

Journal: ACS Energy Lettters

Sodium-based batteries are promising for grid-storage applications because of significantly lower cost compared to lithium-based systems. The advancement of solid-state and redox-flow sodium-ion batteries requires sodium-ion exchange membranes with high conductivity, electrochemical stability, and mechanical...

Additive manufacturing of anisotropic hybrid NdFeB-SmFeN nylon composite bonded magnets

Journal: ScienceDirect

In this work, we demonstrate a novel method of extrusion-based 3D printing additive manufacturing of bonded magnets comprising 65 vol% anisotropic composite powders of Dy-free magfine Nd-Fe-B and Sm-Fe-N in nylon. The 3D printing was performed using a big area additive manufacturing (BAAM) process. The effects of...

Fabrication of highly dense isotropic Nd-Fe-B nylon bonded magnets via extrusion-based additive manufacturing

Journal: ScienceDirect

Magnetically isotropic bonded magnets with a high loading fraction of 70 vol.% Nd-Fe-B are fabricated via an extrusion-based additive manufacturing, or 3D printing system that enables rapid production of large parts. The density of the printed magnet is ∼ 5.2 g/cm3. The room temperature magnetic properties are:...

Acid–Base Reactivity of Perovskite Catalysts Probed via Conversion of 2-Propanol over Titanates and Zirconates

Journal: ACS Catalysis

Although perovskite catalysts are well-known for their excellent redox property, their acid–base reactivity remains largely unknown. To explore the potential of perovskites in acid–base catalysis, we made a comprehensive investigation in this work on the acid–base properties and reactivity of a series of selected...

Controlling Reaction Selectivity through the Surface Termination of Perovskite Catalysts

Journal: Wiley Online Library

Although perovskites have been widely used in catalysis, tuning of their surface termination to control reaction selectivity has not been well established. In this study, we employed multiple surface-sensitive techniques to characterize the surface termination (one aspect of surface reconstruction) of SrTiO3 (STO)...

The Kalanchoë genome provides insights into convergent evolution and building blocks of crassulacean acid metabolism

Journal: Nature Communications

Crassulacean acid metabolism (CAM) is a water-use efficient adaptation of photosynthesis that has evolved independently many times in diverse lineages of flowering plants. We hypothesize that convergent evolution of protein sequence and temporal gene expression underpins the independent emergences of CAM from C3...

Direct Neutron Spectroscopy Observation of Cerium Hydride Species on a Cerium Oxide Catalyst

Journal: Journal of the American Chemical Society (JACS)

Ceria has recently shown intriguing hydrogenation reactivity in catalyzing alkyne selectively to alkenes. However, the mechanism of the hydrogenation reaction, especially the activation of H2, remains experimentally elusive. In this work, we report the first direct spectroscopy evidence for the presence of both...

Spontaneous imbibition of water and determination of effective contact angles in the Eagle Ford Shale Formation using neutron imaging

Journal: Journal of Earth Science

Understanding of fundamental processes and prediction of optimal parameters during the horizontal drilling and hydraulic fracturing process results in economically effective improvement of oil and natural gas extraction.  Although modern analytical and computational models can capture fracture growth, there is a lack...

Membrane-Based Gas Separation Accelerated by Hollow Nanosphere Architectures

Journal: Advanced Materials

The coupling of hollow carbon nanospheres with triblock copolymers is a promising strategy to fabricate mixed-matrix membranes. This is because the symmetric microporous shells combine with the hollow space to promote gas transport, and the unique soft–rigid molecular structure of triblock copolymers can accommodate a...

Integrated omics analyses reveal the details of metabolic adaptation of Clostridium thermocellum to lignocellulose-derived growth inhibitors released during the deconstruction of switchgrass

Journal: Biotechnology for Biofuels

Clostridium thermocellum is capable of solubilizing and converting lignocellulosic biomass into ethanol. Although much of the work-to-date has centered on characterizing this microbe’s growth on model cellulosic substrates, such as cellobiose, Avicel, or filter paper, it is vitally important to understand its...

Big Effect of Small Nanoparticles: A Shift in Paradigm for Polymer Nanocomposites

Journal: ACS Nano

Polymer nanocomposites (PNCs) are important materials that are widely used in many current technologies and potentially have broader applications in the future due to their excellent property tunability, light weight, and low cost. However, expanding the limits in property enhancement remains a fundamental scientific...

Processing of Onion-like Carbon for Electrochemical Capacitors

Journal: ECS Journal of Solid State Science and Technology

Multi-shell fullerenes known as onion-like carbon (OLC) are especially attractive in applications relative to energy storage, such as electrochemical capacitors, due to a near-spherical shape of particles, their nanoscale diameters and high conductivity leading to fast rate performance. Because of this, onion-like...

Computational insight into the capacitive performance of graphene edge planes

Journal: Carbon

Recent experiments have shown that electric double-layer capacitors utilizing electrodes consisting of graphene edge plane exhibit higher capacitance than graphene basal plane. However, theoretical understanding of this capacitance enhancement is still limited. Here we applied a self-consistent joint density...

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