We present the open-source software package, SHORYUKEN (Streamlined High-level Operations in Real-space to Yield, Understand, and Keep Exchange in Nanowires), for calculating nonlocal exchange interactions in nanowires with arbitrary geometries, sizes, doping densities, and compositions. In addition to enabling new calculations of nonlocal exchange, the SHORYUKEN software package is a significant enhancement of our previous HADOKEN code and includes new algorithmic improvements as well as an improved treatment of surface states for nanowires with intrinsic polarization. Our calculations show that the inclusion of nonlocal exchange can have significant effects on the eigenenergy spectrum, number of occupied states, and distribution of electrons within these nanosystems. The open-source SHORYUKEN software package is the first open-source code for calculating nonlocal exchange to predict electron gas formation in nanowire systems with arbitrary cross-sectional geometries. Program Title: SHORYUKEN CPC Library link to program files: https://doi.org/10.17632/f77p84pbcv.1 Licensing provisions: GNU General Public License 3 Programming language: MATLAB Nature of problem: The SHORYUKEN code calculates nonlocal exchange interactions of electrons in nanowires by solving modified nonlocal exchange and Poisson-like equations self-consistently on a finite element grid. The software package is capable of performing calculations for core-multishell nanowires with arbitrary cross-sectional shapes. Solution method: iterative solution of the Schrödinger-Poisson equations with nonlocal exchange using finite element methods and sparse matrix linear algebra
Geometrically engineered thin fibers that feature introduced hump structures similar to wetted spider capture silk greatly improve the adhesive ability to drops than uniform ones, which is attributed to an unusual three-phase contact line that extends axially along the fibers. The hump structures improve the stability of the contact line through a combination of "slope" and "curvature" effects, which creates sufficient capillary adhesion to pin drops. Detailed facts of importance to specialist readers are published as "Supporting Information". Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.
Inspired by the structured architecture of natural materials, research has focused on the assembly of long-range three-dimensional (3D) anisotropic aligned structure through the synergy of silylated binary-composite and bidirectional gradient freezing using renewable and biocompatible cellulose nanofibrils. Low-cost methyltrimethoxysilane (MTMS) was introduced to reinforce the cross-linking strength between nanofibrils, simultaneously improving the surface hydrophobicity of cellulose foams. A copper coldfinger with a thermal insulative polydimethylsiloxane (PDMS) wedge was used to build bidirectional anisotropic aligned porous structures using bitemperature gradients to control the nucleation and propagation of ice crystals. This two-step method successfully assembled the cellulose nanofibrils into ultralight and ultraporous foams. The effects of freezing techniques, including freezer freezing, unidirectional gradient freezing, and bidirectional gradient freezing on the internal morphology and surface structure of modified foams have been thoroughly investigated by micro-CT and SEM characterizations. The developed 3D anisotropic honeycomb-like foams exhibited excellent compressive elasticity and enhanced ultraporous properties. Moreover, the synergistic effect of chemical techniques and freezing methods has realized a dual enhancement of the surface hydrophobicity and mechanical properties of cellulose foams. Our methodology could provide an effective way of achieving precise control of the final architecture of high-aspect-ratio fibril materials. Moreover, it offers a flexible process for preparing various functional composites: in particular, advanced materials such as for energy storage, thermal insulation, and composites requiring a higher level of structure control.
The essential oils from Santalum album heartwood is known as East Indian sandalwood oil and has been approved for daily intake as food recently. In order to develop a quick authentication method for East Indian sandalwood oil, the essential oils are hydro distillated from trunks of five Santalum species (Santalum album, Santalum lanceolatum, Santalum spicatum, Santalum austrocaledonicum, and Santalum yasi) and assessed by attenuated total reflectance-Fourier transform mid-infrared spectroscopy (ATR-FTIR). The mid-red spectra obtained from essential oils from all five Santalum species are similar and assigned to chemicals with the same functional groups. Most essential oils from other four Santalum species can be discriminated from those from Santalum album by principal component analysis (PCA). In addition, the results of partial least square (PLS) models suggested the strong correlations between santalols proportions quantified by GC-MS and ATR-FTIR spectra of essential oils, which suggests that FTIR combined with chemometric analysis might be a rapid analytical technique for sandalwood oil quality assessments.
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