Multi-Determinant Wave-functions in Quantum Monte Carlo
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Influence of lipid composition on the phase transition temperature of liposomes composed of both DPPC and HSPC
OBJECTIVE: Phase transition of the lipid membrane is one of the most important properties of liposomes. The objective of this study was to investigate the influence of molar ratio of 1,2-dipalmitoyl-sn-glycero-3-phosphocholine (DPPC) and hydrogenated soy phosphatidylcholine (HSPC) on the phase transition temperature (…
Stretchable Light‐Emitting Electrochemical Cells Using an Elastomeric Emissive Material
Dispersing an ionic transition metal complex into an elastomeric matrix enables the fabrication of intrinsically stretchable light-emitting devices that possess large emission areas (∼175 mm(2)) and tolerate linear strains up to 27% and repetitive cycles of 15% strain. This work demonstrates the suitability of this ap…
Subgroup Decomposition of Plasmonic Resonances in Hybrid Oligomers: Modeling the Resonance Lineshape
Plasmonic resonances with a Fano lineshape observed in metallic nanoclusters often arise from the destructive interference between a dark, subradiant mode and a bright, super-radiant one. A flexible control over the Fano profile characterized by its linewidth and spectral contrast is crucial for many potential applica…
Directional Scattering and Hydrogen Sensing by Bimetallic Pd–Au Nanoantennas
Nanoplasmonic sensing is typically based on quantification of changes in optical extinction or scattering spectra. Here we explore the possibility of facile self-referenced hydrogen sensing based on angle-resolved spectroscopy. We found that heterodimers built from closely spaced gold and palladium nanodisks exhibit p…
Bithiophene Imide and Benzodithiophene Copolymers for Efficient Inverted Polymer Solar Cells
Bithiophene imide (BTI) and benzodithiophene (BDT) copolymers are synthesized for application in organic photovoltaic (OPV) cells. The electron deficiency of the BTI units leads to polymers with a low-lying HOMOs (∼-5.6 eV). Inverted solar cells are fabricated to investigate the OPV performance of the BTI-based polyme…
Theoretical Investigation of the Metal-Doped SrTiO 3 Photocatalysts for Water Splitting
The effects of a series metal dopants on the photocatalytic activity of SrTiO 3 -based photocatalyst are investigated using first principle DFT calculations. The SrTiO 3:Rh(1%) loaded with Pt has been found to give the best efficiency in water splitting. However, the same host doped with Ru leads to very low H 2 evolu…
Water Soluble Polymers as Proton Exchange Membranes for Fuel Cells
The relentless increase in the demand for useable power from energy-hungry economies continues to drive energy-material related research. Fuel cells, as a future potential power source that provide clean-at-the-point-of-use power offer many advantages such as high efficiency, high energy density, quiet operation, and…
A Micromechanics Based Constitutive Model for Brittle Failure at High Strain Rates
The micromechanical damage mechanics formulated by Ashby and Sammis, 1990, “The Damage Mechanics of Brittle Solids in Compression,” Pure Appl. Geophys., 133(3), pp. 489–521, and generalized by Deshpande and Evans 2008, “Inelastic Deformation and Energy Dissipation in Ceramics: A Mechanism-Based Constitutive Model,” J.…
Mechanics of Epidermal Electronics
Epidermal electronic system (EES) is a class of integrated electronic systems that are ultrathin, soft, and lightweight, such that it could be mounted to the epidermis based on van der Waals interactions alone, yet provides robust, intimate contact to the skin. Recent advances on this technology will enable many medic…
Electromagnetically induced transparency in terahertz plasmonic metamaterials via dual excitation pathways of the dark mode
We observe the excitation and tuning of electromagnetically induced transparency (EIT) by the interference between different excitation pathways of the dark mode in a planar terahertz metamaterial. The EIT unit cell consists of a cut wire as the bright resonator and a pair of split ring resonators (SRRs) as the dark e…
Spin torque switching of 20 nm magnetic tunnel junctions with perpendicular anisotropy
Spin-transfer torque magnetic random access memory (STT-MRAM) is one of the most promising emerging non-volatile memory technologies. MRAM has so far been demonstrated with a unique combination of density, speed, and non-volatility in a single chip, however, without the capability to replace any single mainstream memo…
Binder‐Free LiCoO2/Carbon Nanotube Cathodes for High‐Performance Lithium Ion Batteries
Binder-free LiCoO(2) -SACNT cathodes with excellent flexibility and conductivity are obtained by constructing a continuous three-dimensional super-aligned carbon nanotube (SACNT) framework with embedded LiCoO(2) particles. These binder-free cathodes display much better cycling stability, greater rate performance, and…
Transport of drugs by the multidrug transporter AcrB involves an access and a deep binding pocket that are separated by a switch-loop
AcrAB-TolC is the major efflux protein complex in Escherichia coli extruding a vast variety of antimicrobial agents from the cell. The inner membrane component AcrB is a homotrimer, and it has been postulated that the monomers cycle consecutively through three conformational stages designated loose (L), tight (T), and…
Polymer–Graphene Nanocomposites as Ultrafast-Charge and -Discharge Cathodes for Rechargeable Lithium Batteries
Electroactive polymers are a new generation of "green" cathode materials for rechargeable lithium batteries. We have developed nanocomposites combining graphene with two promising polymer cathode materials, poly(anthraquinonyl sulfide) and polyimide, to improve their high-rate performance. The polymer-graphene nanocom…
Routine Microsecond Molecular Dynamics Simulations with AMBER on GPUs. 1. Generalized Born
We present an implementation of generalized Born implicit solvent all-atom classical molecular dynamics (MD) within the AMBER program package that runs entirely on CUDA enabled NVIDIA graphics processing units (GPUs). We discuss the algorithms that are used to exploit the processing power of the GPUs and show the perf…
Strain effect on the surface potential and nanoscale switching characteristics of multiferroic BiFeO3 thin films
The BiFeO3 films were deposited on the SrTiO3 (001) substrates via tuning the thickness of the SrRuO3 (SRO) bottom electrode by pulsed laser deposition. The macroscopic ferroelectric and dielectric properties were dramatically impacted by the various nanoscale domain structures for both films due to the tunable SRO th…
Principles of examining thermal nonuniformity in steam superheaters made of austenitic steels using a ferrotometer
The elemental and phase compositions of the altered layer, as well as the conditions under which this layer emerges and grows in coils made of chromium-nickel (Grade 12Cr18Ni12Ti) and chromium-manganese 10Cr13Mn12Si2Ni2Cu2Nb (Grade DI59) austenitic steels are investigated. The dependence of layer thickness on the oper…
Coralloite, Mn2+Mn23+(AsO4)2(OH)2{middle dot}4H2O, a new mixed valence Mn hydrate arsenate: Crystal structure and relationships with bermanite and whitmoreite mineral groups
Coralloite is a new mineral found at the Monte Nero Mine (Rocchetta Vara, La Spezia, Liguria, Italy) having the simplified formula Mn 2+ Mn 2 3+ (AsO 4 ) 2 (OH) 2 ·4H 2 O. It occurs as sub-millimetric lamellar cinnabar-red crystals elongated on [100] and flattened on (001), isolated or forming wisps up to 0.5-1 mm lon…
Ferroelectric liquid crystal over silicon devices
Over the past 20 years, ferroelectric liquid crystal over silicon (FLCOS) devices have made a wide impact on applications as diverse as optical correlation and holographic projection. To cover the entire gamut of this technology would be difficult and long winded; hence, this paper describes the significant developmen…