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Xu Jiao, Yuvaraja Gutha, Weijiang Zhang
The utilization of CS/PVA/CuO as a novel adsorbent for the removal of Pb(II) from aqueous solution has been examined in a batch adsorption process with several experimental conditions including initial solution pH, dose, contact time, initial metal ion concentration, and temperature. The new and novel material was characterized by structural (XRD), spectral (FTIR), morphological with elemental (SEM with EDS), and size of the nanoparticles (TEM) analyses. The pseudo-first-order, pseudo-second-order and intraparticle diffusion kinetics equations were used to analyze the kinetic data of the adsorption process and the data was fitted well with the pseudo-second-order kinetic model with R(2) values (close to the unity)...
October 13, 2016: Colloids and Surfaces. B, Biointerfaces
Min Wu, Ting Wan, Xiongbo Wan, Yuxiao Du, Jinhua She
This letter describes the improvement of two methods of detecting high-frequency oscillations (HFO) and their use to localize epileptic seizure onset zones (SOZs). The wavelet transform (WT) method was improved by combining the complex Morlet WT with Shannon entropy to enhance the temporal-frequency resolution during HFO detection. And the matching pursuit (MP) method was improved by combining it with an adaptive genetic algorithm to improve the speed and accuracy of the calculations for HFO detection. The HFOs detected by these two methods were used to localize SOZs in five patients...
October 20, 2016: Neural Computation
Aviroop Dutt-Mazumder, Seymon M Slobounov, John Henry Challis, Karl Maxim Newell
This investigation examined the effects of slope of the surface of support (35°, 30°, 20°, 10° Facing(Toe) Down, 0° Flat and 10°, 20°, 25° Facing (Toe) Up) and postural orientation on the margins of postural stability in quiet standing of young adults. The findings showed that the center of pressure-CoP (displacement, area and length) had least motion at the baseline (0° Flat) platform condition that progressively increased as a function of platform angle in both facing up and down directions. The virtual time to collision (VTC) dynamics revealed that the spatio-temporal margins to the functional stability boundary were progressively smaller and the VTC time series also more regular (SampEn-Sample Entropy) as slope angle increased...
2016: PloS One
Pesia Katan, Shani Kahta, Ayelet Sasson, Rachel Schiff
Graph complexity as measured by topological entropy has been previously shown to affect performance on artificial grammar learning tasks among typically developing children. The aim of this study was to examine the effect of graph complexity on implicit sequential learning among children with developmental dyslexia. Our goal was to determine whether children's performance depends on the complexity level of the grammar system learned. We conducted two artificial grammar learning experiments that compared performance of children with developmental dyslexia with that of age- and reading level-matched controls...
October 19, 2016: Annals of Dyslexia
S Shi, J F Wan, X W Zuo, N L Chen, J H Zhang, Y H Rong
The martensite/parent coherent interface of Mn-based shape memory alloys (SMAs) is a significant part in the research of their martensitic transformation, reversible shape memory effect and magnetic shape memory effect. In the present work, a chemical-structural model was proposed to calculate the martensite/parent coherent interfacial energy of Mn-X (X = Cu, Fe) alloys. In this model, the coherent heterophase interfacial energy consists of chemical and structural parts. Resulting from the formation process of the heterophase interface, the chemical interfacial energy is expressed as the incremental value of bond energy, while the structural part is obtained by calculating the interfacial strain energy...
October 20, 2016: Physical Chemistry Chemical Physics: PCCP
Alberto Muñoz, Xavier Santos, Ángel M Felicísimo
Ecological Niche Models (ENMs) are widely used to describe how environmental factors influence species distribution. Modelling at a local scale, compared to a large scale within a high environmental gradient, can improve our understanding of ecological species niches. The main goal of this study is to assess and compare the contribution of environmental variables to amphibian and reptile ENMs in two Spanish national parks located in contrasting biogeographic regions, i.e., the Mediterranean and the Atlantic area...
2016: PeerJ
Jakub Tomek, Rebecca A B Burton, Gil Bub
Cardiac arrhythmias are one of the most frequent causes of death worldwide. A popular biological model used to study arrhythmogenesis is the cultured cardiac cell monolayer, which provides a good trade-off between physiological relevance and experimental access. Excitation wave patterns are imaged using high-bandwidth detectors, producing large data sets that are typically analyzed manually. To make such analysis less time consuming and less subjective, we have designed and implemented a toolkit for segmentation and tracking of cardiac waves in optical mapping recordings...
October 18, 2016: Biophysical Journal
Jing Li, Tengfei Fan, Yong Xu, Xuemin Wu
Emulsifiers for pesticide microemulsions contain a part of volatile organic compounds (VOCs), and ionic liquids (ILs) are becoming potential substitutes. In order to apply ILs in pesticide microemulsions, the study of interaction between ILs and surfactants is necessary. Therefore, the surface properties and aggregation of anionic surfactant sodium dodecyl sulfate (SDS) in ILs, including N-hexyl-N-methylmorpholinyl bromide ([C6mm][Br]), N-hexyl-N-methylpiperidyl bromide ([C6mp][Br]), N-hexyl-N-methylpyrrolidyl bromide ([C6mpyr][Br]), N-octyl-N-methylpyrrolidyl bromide ([C8mpyr][Br]), N-dodecyl-N-methylpyrrolidyl bromide ([C12mpyr][Br]) and N-hexadecyl-N-methylpyrrolidyl bromide ([C16mpyr][Br]), were investigated in terms of surface tension, conductivity, dynamic light scattering (DLS), viscosity, fluorescence, pseudo-ternary phase diagram and (1)H NMR measurements...
October 19, 2016: Physical Chemistry Chemical Physics: PCCP
Shuyun Wu, Minghua Lai, Jiahao Luo, Jingwen Pan, Li-Ming Zhang, Liqun Yang
To understand the mechanism responsible for the α-amylase inhibitory activity of tea polysaccharides, the interaction between α-amylase and an acidic branched tea polysaccharide (TPSA) was investigated using fluorescence spectroscopy and resonance light scattering analysis. TPSA, exhibiting inhibitory activity towards α-amylase (the maximum inhibition percentage of 65%), was isolated from green tea (Camellia sinensis) and characterized by nuclear magnetic resonance spectroscopy, Fourier transform infrared spectroscopy, ultraviolet-visible spectroscopy, and gas chromatography...
October 15, 2016: International Journal of Biological Macromolecules
András Szilágyi, Dániel Györffy, Péter Závodszky
In an earlier study, we showed that two-domain segment-swapped proteins can evolve by domain swapping and fusion, resulting in a protein with two linkers connecting its domains. We proposed that a potential evolutionary advantage of this topology may be the restriction of interdomain motions, which may facilitate domain closure by a hinge-like movement, crucial for the function of many enzymes. Here, we test this hypothesis computationally on uroporphyrinogen III synthase, a two-domain segment-swapped enzyme essential in porphyrin metabolism...
October 18, 2016: Proteins
Anthony G Messina, Michael Wang, Marshall J Ward, Chase C Wilker, Brett B Smith, Daniel P Vezina, Nathan Leon Pace
BACKGROUND: General anaesthesia is usually associated with unconsciousness. 'Awareness' is when patients have postoperative recall of events or experiences during surgery. 'Wakefulness' is when patients become conscious during surgery, but have no postoperative recollection of the period of consciousness. OBJECTIVES: To evaluate the efficacy of two types of anaesthetic interventions in reducing clinically significant awareness:- anaesthetic drug regimens; and- intraoperative anaesthetic depth monitors...
October 18, 2016: Cochrane Database of Systematic Reviews
A V Karavaev, V V Dremov
A method for evaluation of solid-solid phase equilibrium curves in molecular dynamics simulation for a given model of interatomic interaction is proposed. The method allows to calculate entropies of crystal phases and provides an accuracy comparable with that of the thermodynamic integration method by Frenkel and Ladd while it is much simpler in realization and less intense computationally. The accuracy of the proposed method was demonstrated in MD calculations of entropies for EAM potential for iron and for MEAM potential for beryllium...
October 18, 2016: Journal of Physics. Condensed Matter: An Institute of Physics Journal
Fanny Orlhac, Christophe Nioche, Michael Soussan, Irene Buvat
INTRODUCTION: The use of texture indices (TI) to characterize tumor heterogeneity from Positron Emission Tomography (PET) images is increasingly investigated in retrospective studies. Yet, the interpretation of PET-derived TI values has not been thoroughly reported. Furthermore, the calculation of TI lacks a standardized methodology, making it difficult to compare published results. To allow for TI value interpretation, we investigated the changes in value of six TI computed from simulated and real patient data...
October 6, 2016: Journal of Nuclear Medicine: Official Publication, Society of Nuclear Medicine
Gregory J O Beran, Joshua D Hartman, Yonaton N Heit
Molecular crystals occur widely in pharmaceuticals, foods, explosives, organic semiconductors, and many other applications. Thanks to substantial progress in electronic structure modeling of molecular crystals, attention is now shifting from basic crystal structure prediction and lattice energy modeling toward the accurate prediction of experimentally observable properties at finite temperatures and pressures. This Account discusses how fragment-based electronic structure methods can be used to model a variety of experimentally relevant molecular crystal properties...
October 18, 2016: Accounts of Chemical Research
Anthony G Hudetz, Jeannette A Vizuete, Siveshigan Pillay, George A Mashour
Consciousness has been linked to the repertoire of brain states at various spatiotemporal scales. Anesthesia is thought to modify consciousness by altering information integration in cortical and thalamocortical circuits. At a mesoscopic scale, neuronal populations in the cortex form synchronized ensembles whose characteristics are presumably state-dependent but this has not been rigorously tested. In this study, spontaneous neuronal activity was recorded with 64-contact microelectrode arrays in primary visual cortex of chronically instrumented, unrestrained rats under stepwise decreasing levels of desflurane anesthesia (8%, 6%, 4%, and 2% inhaled concentrations) and wakefulness (0% concentration)...
October 14, 2016: Neuroscience
James McDonagh, David S Palmer, Tanja Van Mourik, John B O Mitchell
We compare a range of computational methods for the prediction of sublimation thermodynamics (enthalpy, entropy and free energy of sublimation). These include a model from theoretical chemistry that utilizes crystal lattice energy minimization (with the DMACRYS program) and QSPR models generated by both machine learning (Random Forest and Support Vector Machines) and regression (Partial Least Squares) methods. Using these methods we investigate the predictability of the enthalpy, entropy and free energy of sublimation, with consideration of whether such a method may be able to improve solubility prediction schemes...
October 17, 2016: Journal of Chemical Information and Modeling
Jiong Zhao, Honggi Nam, Thuc Hue Ly, Seok Joon Yun, Sera Kim, Suyeon Cho, Heejun Yang, Young Hee Lee
Defects in bulk crystals can be classified into vacancies, interstitials, grain boundaries, stacking faults, dislocations, and so forth. In particular, the vacancy in semiconductors is a primary defect that governs electrical transport. Concentration of vacancies depends mainly on the growth conditions. Individual vacancies instead of aggregated vacancies are usually energetically more favorable at room temperature because of the entropy contribution. This phenomenon is not guaranteed in van der Waals 2D materials due to the reduced dimensionality (reduced entropy)...
October 17, 2016: Small
Arpan Kundu, GiovanniMaria Piccini, Kaido Sillar, Joachim Sauer
For CO and N2 on Mg(2+) sites of the metal-organic framework CPO-27-Mg (Mg-MOF-74), ab initio calculations of Gibbs free energies of adsorption have been performed. Combined with the Bragg-Williams/Langmuir model and taking into account the experimental site availability (76.5%), we obtained adsorption isotherms in close agreement with those in experiment. The remaining deviations in the Gibbs free energy (about 1 kJ/mol) are significantly smaller than the "chemical accuracy" limit of about 4 kJ/mol. The presented approach uses (i) a DFT dispersion method (PBE+D2) to optimize the structure and to calculate anharmonic frequencies for vibrational partition functions and (ii) a "hybrid MP2:(PBE+D2)+ΔCCSD(T)" method to determine electronic energies...
October 17, 2016: Journal of the American Chemical Society
Po-Chih Kuo, Yi-Ti Chen, Yong-Sheng Chen, Li-Fen Chen
Decoding the neural representations of pain is essential to obtaining an objective assessment as well as an understanding of its underlying mechanisms. The complexities involved in the subjective experience of pain make it difficult to obtain a quantitative assessment from the induced spatiotemporal patterns of brain activity of high dimensionality. Most previous studies have investigated the perception of pain by analyzing the amplitude or spatial patterns in the response of the brain to external stimulation...
October 13, 2016: NeuroImage
Xian-Hua Wang, Qian Dong, Ling-Ling Ying, Shuai-Shuai Chi, Yao-Han Lan, Yan-Ping Huang, Zhao-Sheng Liu
In this study, a new molecularly imprinted polymer chiral stationary phase (MIP-CSP) was prepared utilizing molecular crowding agent for improvement the selective separation ability. S-amlodipine (S-AML), methacrylic acid (MAA), ethylene glycol dimethacrylate (EDMA), and polymethyl methacrylate (PMMA) were selected as template, functional monomer, cross-linker, and molecular crowding agent, respectively. The composition of formulas for MIP-CSP was optimized, and the permeability and structural feature of resultant MIP-CSP were characterized...
October 15, 2016: Analytical and Bioanalytical Chemistry
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