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131.
The READY program: Building a global potential energy surface and reactive dynamic simulations for the hydrogen combustion 下载免费PDF全文
READY (REActive DYnamics) is a program for studying reactive dynamic systems using a global potential energy surface (PES) built from previously existing PESs corresponding to each of the most important elementary reactions present in the system. We present an application to the combustion dynamics of a mixture of hydrogen and oxygen using accurate PESs for all the systems involving up to four oxygen and hydrogen atoms. Results at the temperature of 4000 K and pressure of 2 atm are presented and compared with model based on rate constants. Drawbacks and advantages of this approach are discussed and future directions of research are pointed out. © 2014 Wiley Periodicals, Inc. 相似文献
132.
Fernando P. Carvalho João M. Oliveira M. Malta M. Eugénia Lemos 《Journal of Radioanalytical and Nuclear Chemistry》2014,299(1):119-125
During the past century extensive uranium mining took place in Portugal for radium and uranium production. One such uranium mine was the Boco Mine, in operation during the 1960s and 70s. Mining waste and open pits were left uncovered since mine closure. During the nineties a quarry for sand extraction was operated in the same site and water from a local stream was extensively used in sand sieving. Downstream the mine area, agriculture soil is used for cattle grazing. Water from the stream, water wells, soil, pasture and sheep meat were now analyzed for radionuclides of uranium natural series. The U-series radionuclide 226Ra was generally the highest in concentrations especially in soil, pasture, and in internal organs of sheep. 226Ra concentrations were 1,093 ± 96 Bq/kg (dry weight, dw) in soil, 43 ± 3 Bq/kg (dw) in pasture, and 193 ± 84 mBq/kg (wet weight, ww) in muscle tissue of sheep. Other sheep internal organs displayed much higher 226Ra concentrations, such as the brain and kidneys with 1,850 ± 613 mBq/kg (ww) and 6,043 ± 6,023 mBq/kg (ww), respectively. Results of analyses of tissue samples from sheep grown in a comparison area were 2 to 16 times lower, depending on the organ. Absorbed radiation doses for internal organs were computed and may exceed 5.2 mGy/y in the case of kidneys, near three times higher than in animals from the reference area, but below the threshold for biological effects. Radionuclide transfer in the terrestrial food chain and radiation exposure of the human population is discussed. 相似文献
133.
Thanh-Thuy Nguyen-Boisse Joëlle Saulnier Nicole Jaffrezic-Renault Florence Lagarde 《Analytical and bioanalytical chemistry》2014,406(4):1039-1048
A new conductometric enzyme-based biosensor was developed for the determination of formaldehyde (FA) in aqueous solutions. The biosensor was prepared by cross-linking formaldehyde dehydrogenase from Pseudomonas putida with bovine serum albumin in saturated glutaraldehyde vapours (GA) at the surface of interdigitated gold microelectrodes. Nicotinamide adenine dinucleotide cofactor (NAD+) was added in solution at each measurement to maintain enzyme activity. Addition of a Nafion layer over the enzyme modified electrode resulted in a significant increase of biosensor signal due to enhanced accumulation of protons generated by enzymatic reaction at the electrode surface. Different parameters affecting enzyme activity or playing a role in ionic transfer through the Nafion membrane were optimised. In optimal conditions (0.045 mg enzyme, 30 min exposure to GA, 0.3 μL of a 1 % (v/v) Nafion solution deposit, measurement in 5 mM phosphate buffer pH 7 containing 20 μM NAD+), the biosensor signal was linear up to 10 mM FA, and the detection limit was 18 μM. Relative standard deviations calculated from five consecutive replicates of FA solutions were lower than 5 % in the 1–10 mM range. The biosensor was successfully applied to the determination of FA in spiked water samples (tap water and Rhone river water), with recoveries in the 95–110 % range. Figure
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134.
Silk‐Pectin Hydrogel with Superior Mechanical Properties,Biodegradability, and Biocompatibility 下载免费PDF全文
Keiji Numata Shoya Yamazaki Takuya Katashima Jo‐Ann Chuah Naofumi Naga Takamasa Sakai 《Macromolecular bioscience》2014,14(6):799-806
A new method is developed to prepare silk hydrogels and silk‐pectin hydrogels via dialysis against methanol to obtain hydrogels with high concentrations of silk fibroin. The relationship between the mechanical and biological properties and the structure of the silk‐pectin hydrogels is subsequently evaluated. The present results suggest that pectin associates with silk molecules when the silk concentration exceeds 15 wt%, suggesting that a silk concentration of over 15 wt% is critical to construct interacting silk‐pectin networks. The silk‐pectin hydrogel reported here is composed of a heterogeneous network, which is different from fiber‐reinforced, interpenetrated networks and double‐network hydrogels, as well as high‐stiffness hydrogels (elastic modulus of 4.7 ± 0.9 MPa, elastic stress limit of 3.9 ± 0.1 MPa, and elastic strain limit of 48.4 ± 0.5%) with regard to biocompatibility and biodegradability. 相似文献
135.
Daniel F. Kienle João V. de Souza Erik B. Watkins Tonya L. Kuhl 《Analytical and bioanalytical chemistry》2014,406(19):4725-4733
The thickness and refractive index of 1,2-dipalmitoyl-sn-glycero-3-phosphatidyl choline (DPPC) and 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine (DPPE) monolayers Langmuir--Blodgett (LB) deposited on mica were measured in dry air and bulk water using multiple-beam interferometry (MBI). Measurements of thickness using atomic force microscopy (AFM) of identical monolayers, and X-ray reflectivity (XRR) of the monolayers on quartz were taken for comparison. The measurement of the properties of solid-supported monolayers in dry air allows lipid optical properties to be determined free from solvent effects. The thickness and refractive index measured by MBI were 25.5?±?0.6 Å and 1.485?±?0.007 for DPPE monolayers, and 23.9?±?0.5 Å and 1.478?±?0.006 for DPPC monolayers in dry air. These thicknesses are consistent with the other techniques used in this work as well as other measurements in the literature. The refractive indices of solid-supported lipid monolayers have not been previously measured. The values are higher than previous measurements on black lipid films done by reflectometry, which is attributed to increased lipid packing density and the absence of hydrocarbon solvents. Applying water to the monolayers had no measurable effect on their properties, indicating that any change in hydration was below detection. Figure
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136.
Soraia Meghdadi Mehdi Amirnasr Maryam Bagheri Fatemeh Ahmadi Najafabadi Kurt Mereiter Kurt Joß Schenk Fahimeh Ziaee 《Journal of the Iranian Chemical Society》2014,11(4):985-991
Nickel(II) and copper(II) complexes of two unsymmetrical tetradentate Schiff base ligands [Ni(Me-salabza)] (1), [Cu(Me-salabza)] (2) and [Ni(salabza)] (3), {H2salabza = N,N′-bis[(salicylidene)-2-aminobenzylamine] and H2Me-salabza = N,N′-bis[(methylsalicylidene)-2-aminobenzylamine]}, have been synthesized and characterized by elemental analysis and spectroscopic methods. The crystal structures of 2 and 3 complexes have been determined by single crystal X-ray diffraction. Both copper(II) and nickel(II) ions adopt a distorted square planar geometry in [Cu(Me-salabza)] and [Ni(salabza)] complexes. The cyclic voltammetric studies of these complexes in dichloromethane indicate the electronic effects of the methyl groups on redox potential. 相似文献
137.
Jo Sungkwon Cho Donghyun Lee Dae Hoon Kang Woo Seok 《Plasma Chemistry and Plasma Processing》2022,42(6):1311-1327
Plasma Chemistry and Plasma Processing - CF4 is commonly used in semiconductor industries, and its removal requires a large amount of energy because it is a highly stable perfluorinated compound.... 相似文献
138.
Dr. Tiago Fernandes Prof. Helena I. S. Nogueira Dr. Carlos O. Amorim Dr. João S. Amaral Dr. Ana L. Daniel-da-Silva Prof. Tito Trindade 《Chemistry (Weinheim an der Bergstrasse, Germany)》2022,28(61):e202202382
Chemical analyses in the field using surface-enhanced Raman scattering (SERS) protocols are expected to be part of several analytical procedures applied to water quality monitoring. To date, these endeavors have been supported by developments in SERS substrate nanofabrication, instrumentation portability, and the internet of things. Here, we report distinct chemical strategies for preparing magneto-plasmonic (Fe3O4 : Au) colloids, which are relevant in the context of trace-level detection of water contaminants due to their inherent multifunctionality. The main objective of this research is to investigate the role of poly(amidoamine) dendrimers (PAMAMs) in the preparation of SERS substrates integrating both functionalities into single nanostructures. Three chemical routes were investigated to design magneto-plasmonic nanostructures that translate into different ways for assessing SERS detection by using distinct interfaces. Hence, a series of magneto-plasmonic colloids have been characterized and then assessed for their SERS activity by using a model pesticide (thiram) dissolved in aqueous samples. 相似文献
139.
Graziela C. Sedenho Ayaz Hassan João C.P. de Souza Frank N. Crespilho 《Current Opinion in Electrochemistry》2022
Understanding the biocatalytic or the interfacial electron transfer processes of redox enzymes is decisive to develop high-performance biofuel cells, mimetic catalysts, bioelectrosynthesis reactors, biosensors, and bioelectronic devices. The state-of-art of redox enzyme electrochemistry lies in using in situ and operando instrumentation, in which protein electrochemistry is resourcefully coupled to or hyphenated with numerous analytical techniques. Nevertheless, there is still a lot to research about the manipulation of redox proteins in the unusual sample holding environments, and bioelectrodes engineering emerges as a key. Here, we discuss these challenges in detail, focusing on contemporary instrumentation setups. 相似文献
140.
Pradip K. Bhowmik Tae S. Jo Jung J. Koh Jongwon Park Bidyut Biswas Ronald Carlo G. Principe Haesook Han Andrs F. Wacha Matti Knaapila 《Molecules (Basel, Switzerland)》2021,26(6)
A series of poly(pyridinium salt)s-fluorene main-chain ionic polymers with various organic counterions were synthesized by using ring-transmutation polymerization and metathesis reactions. Their chemical structures were characterized by Fourier Transform Infrared (FTIR), proton (1H), and fluorine 19 (19F) nuclear magnetic resonance (NMR) spectrometers. These polymers showed a number-average molecular weight (Mns) between 96.5 and 107.8 kg/mol and polydispersity index (PDI) in the range of 1.12–1.88. They exhibited fully-grown lyotropic phases in polar protic and aprotic solvents at different critical concentrations. Small-angle X-ray scattering for one polymer example indicates lyotropic structure formation for 60–80% solvent fraction. A lyotropic smectic phase contains 10 nm polymer platelets connected by tie molecules. The structure also incorporates a square packing motif within platelets. Thermal properties of polymers were affected by the size of counterions as determined by differential scanning calorimetry and thermogravimetric analysis measurements. Their ultraviolet-visible (UV-Vis) absorption spectra in different organic solvents were essentially identical, indicating that the closely spaced π-π* transitions occurred in their conjugated polymer structures. In contrast, the emission spectra of polymers exhibited a positive solvatochromism on changing the polarity of solvents. They emitted green lights in both polar and nonpolar organic solvents and showed blue light in the film-states, but their λem peaks were dependent on the size of the counterions. They formed aggregates in polar aprotic and protic solvents with the addition of water (v/v, 0–90%), and their λem peaks were blue shifted. 相似文献