1,147 research outputs found
Stress testing the ELBA water model
© 2015 © 2015 The Author(s). Published by Taylor & Francis. The ELBA coarse-grained model describes a water molecule as a single-site Lennard-Jones particle embedded with a point dipole. ELBA was previously reported to capture several properties of real water with relatively high accuracy, while being up to two orders of magnitude more computationally efficient than atomistic models. Here, we stress test the ELBA model by investigating the temperature and pressure dependences of two most important water properties, the liquid density and the self-diffusion coefficient. In particular, molecular dynamics simulations are performed spanning temperatures from 268 K up to 378 K and pressures from 1 atm up to 4000 atm. Comparisons are made with literature data from experiments and from simulations of traditional three-site atomistic models. Remarkably, the ELBA results show an overall similar (and sometimes higher) accuracy with respect to the atomistic data. We also calculate a number of additional thermodynamic properties at ambient conditions, namely isothermal compressibility, shear viscosity, isobaric heat capacity, thermal expansion coefficient and melting point. The accuracy of ELBA is relatively good compared to atomistic and other coarse-grained models
Cultural-based visual expression: Emotional analysis of human face via Peking Opera Painted Faces (POPF)
© 2015 The Author(s) Peking Opera as a branch of Chinese traditional cultures and arts has a very distinct colourful facial make-up for all actors in the stage performance. Such make-up is stylised in nonverbal symbolic semantics which all combined together to form the painted faces to describe and symbolise the background, the characteristic and the emotional status of specific roles. A study of Peking Opera Painted Faces (POPF) was taken as an example to see how information and meanings can be effectively expressed through the change of facial expressions based on the facial motion within natural and emotional aspects. The study found that POPF provides exaggerated features of facial motion through images, and the symbolic semantics of POPF provides a high-level expression of human facial information. The study has presented and proved a creative structure of information analysis and expression based on POPF to improve the understanding of human facial motion and emotion
Training Auto-encoder-based Optimizers for Terahertz Image Reconstruction
Terahertz (THz) sensing is a promising imaging technology for a wide variety
of different applications. Extracting the interpretable and physically
meaningful parameters for such applications, however, requires solving an
inverse problem in which a model function determined by these parameters needs
to be fitted to the measured data. Since the underlying optimization problem is
nonconvex and very costly to solve, we propose learning the prediction of
suitable parameters from the measured data directly. More precisely, we develop
a model-based autoencoder in which the encoder network predicts suitable
parameters and the decoder is fixed to a physically meaningful model function,
such that we can train the encoding network in an unsupervised way. We
illustrate numerically that the resulting network is more than 140 times faster
than classical optimization techniques while making predictions with only
slightly higher objective values. Using such predictions as starting points of
local optimization techniques allows us to converge to better local minima
about twice as fast as optimization without the network-based initialization.Comment: This is a pre-print of a conference paper published in German
Conference on Pattern Recognition (GCPR) 201
Integer and half-integer flux-quantum transitions in a niobium/iron-pnictide loop
The recent discovery of iron-based superconductors challenges the existing
paradigm of high-temperature superconductivity. Owing to their unusual
multi-orbital band structure, magnetism, and electron correlation, theories
propose a unique sign reversed s-wave pairing state, with the order parameter
changing sign between the electron and hole Fermi pockets. However, because of
the complex Fermi surface topology and material related issues, the predicted
sign reversal remains unconfirmed. Here we report a novel phase-sensitive
technique for probing unconventional pairing symmetry in the polycrystalline
iron-pnictides. Through the observation of both integer and half-integer
flux-quantum transitions in composite niobium/iron-pnictide loops, we provide
the first phase-sensitive evidence of the sign change of the order parameter in
NdFeAsO0.88F0.12, lending strong support for microscopic models predicting
unconventional s-wave pairing symmetry. These findings have important
implications on the mechanism of pnictide superconductivity, and lay the
groundwork for future studies of new physics arising from the exotic order in
the FeAs-based superconductors.Comment: 23 pages, including 4 figures and supplementary informatio
Ozone production and hydrocarbon reactivity in Hong Kong, Southern China
Author name used in this publication: Wang, T.Author name used in this publication: Ding, A.2006-2007 > Academic research: refereed > Publication in refereed journalVersion of RecordPublishe
DNA-based Self-Assembly of Chiral Plasmonic Nanostructures with Tailored Optical Response
Surface plasmon resonances generated in metallic nanostructures can be
utilized to tailor electromagnetic fields. The precise spatial arrangement of
such structures can result in surprising optical properties that are not found
in any naturally occurring material. Here, the designed activity emerges from
collective effects of singular components equipped with limited individual
functionality. Top-down fabrication of plasmonic materials with a predesigned
optical response in the visible range by conventional lithographic methods has
remained challenging due to their limited resolution, the complexity of
scaling, and the difficulty to extend these techniques to three-dimensional
architectures. Molecular self-assembly provides an alternative route to create
such materials which is not bound by the above limitations. We demonstrate how
the DNA origami method can be used to produce plasmonic materials with a
tailored optical response at visible wavelengths. Harnessing the assembly power
of 3D DNA origami, we arranged metal nanoparticles with a spatial accuracy of 2
nm into nanoscale helices. The helical structures assemble in solution in a
massively parallel fashion and with near quantitative yields. As a designed
optical response, we generated giant circular dichroism and optical rotary
dispersion in the visible range that originates from the collective
plasmon-plasmon interactions within the nanohelices. We also show that the
optical response can be tuned through the visible spectrum by changing the
composition of the metal nanoparticles. The observed effects are independent of
the direction of the incident light and can be switched by design between left-
and right-handed orientation. Our work demonstrates the production of complex
bulk materials from precisely designed nanoscopic assemblies and highlights the
potential of DNA self-assembly for the fabrication of plasmonic nanostructures.Comment: 5 pages, 4 figure
Controllable Synthesis of Magnesium Oxysulfate Nanowires with Different Morphologies
One-dimensional magnesium oxysulfate 5Mg(OH)2 · MgSO4 · 3H2O (abbreviated as 513MOS) with high aspect ratio has attracted much attention because of its distinctive properties from those of the conventional bulk materials. 513MOS nanowires with different morphologies were formed by varying the mixing ways of MgSO4 · 7H2O and NH4OH solutions at room temperature followed by hydrothermal treatment of the slurries at 150 °C for 12 h with or without EDTA. 513MOS nanowires with a length of 20â60 ÎŒm and a diameter of 60â300 nm were prepared in the case of double injection (adding MgSO4 · 7H2O and NH4OH solutions simultaneously into water), compared with the 513MOS with a length of 20â30 ÎŒm and a diameter of 0.3â1.7 ÎŒm in the case of the single injection (adding MgSO4 · 7H2O solution into NH4OH solution). The presence of minor amount of EDTA in the single injection method led to the formation of 513MOS nanowires with a length of 100â200 ÎŒm, a diameter of 80â200 nm, and an aspect ratio of up to 1000. The analysis of the experimental results indicated that the hydrothermal solutions with a lower supersaturation were favorable for the preferential growth of 513MOS nanowires along b axis
Fluid gels: a new feedstock for high viscosity jetting
Suspensions of gel particles which are pourable or spoonable at room temperature can be created by shearing a gelling biopolymer through its gelation (thermal or ion mediated) rather than allowing quiescent cooling â thus the term âfluid gelâ may be used to describe the resulting material. As agar gelation is thermoreversible this type of fluid gel is able to be heated again to melt agar gel particles to varying degrees then re-form a network quiescently upon cooling, whose strength depends on the temperature of re-heating, determining the amount of agar solubilised and subsequently able to partake in re-gelation. Using this principle, for the first time fluid gels have been applied to a high viscosity 3D printing process wherein the printing temperature (at the nozzle) is controllable. This allows the use of ambient temperature feedstocks and by altering the nozzle temperature, the internal nature (presence or absence of gel particles) and gel strength of printed droplets differs. If the nozzle prints at different temperatures for each layer a structure with modulated texture could be created
Advances in small lasers
M.T.H was supported by an Australian Research council Future Fellowship research grant for this work. M.C.G. is grateful to the Scottish Funding Council (via SUPA) for financial support.Small lasers have dimensions or modes sizes close to or smaller than the wavelength of emitted light. In recent years there has been significant progress towards reducing the size and improving the characteristics of these devices. This work has been led primarily by the innovative use of new materials and cavity designs. This Review summarizes some of the latest developments, particularly in metallic and plasmonic lasers, improvements in small dielectric lasers, and the emerging area of small bio-compatible or bio-derived lasers. We examine the different approaches employed to reduce size and how they result in significant differences in the final device, particularly between metal- and dielectric-cavity lasers. We also present potential applications for the various forms of small lasers, and indicate where further developments are required.PostprintPeer reviewe
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