Structures, Electronic Properties, and Gas Permeability of 3D Pillared Silicon Carbide Nanostructures.

Silicon carbide (SiC) is recognized as excellent material for high power/temperature applications with a wide-band gap semiconductor. With different structures at the nanosize scale, SiC nanomaterials offer outstanding mechanical, physical, and chemical properties leading to a variety of applications. In this work, new 3D pillared SiC nanostructures have been designed and investigated based on self-consistent charge density functional tight-binding (SCC-DFTB) including Van der Waals dispersion corrections. The structural and electronic properties of 3D pillared SiC nanostructures with effects of diameters and pillar lengths have been studied and compared with 3D pillared graphene nanostructures. The permeability of small gas molecules including H2O, CO2, N2, NO, O2, and NO2 have been demonstrated with different orientations into the 3D pillared SiC nanostructures. The promising candidate of 3D pillared SiC nanostructures for gas molecule separation application at room temperature is highlighted.

High-performance resistive humidity sensor based on Ag nanoparticles decorated with graphene quantum dots.

In this work, we present a low-cost, fast and simple fabrication of resistive-type humidity sensors based on the graphene quantum dots (GQDs) and silver nanoparticles (AgNPs) nanocomposites. The GQDs and AgNPs were synthesized by hydrothermal method and green reducing agent route, respectively. UV-Vis spectrophotometer, X-ray photoelectron spectroscopy and field-emission transmission electron microscopy were used to characterize quality, chemical bonding states and morphology of the nanocomposite materials and confirm the successful formation of core/shell-like AgNPs/GQDs structure. According to sensing humidity results, the ratio of GQDs/AgNPs 1 : 1 nanocomposite exhibits the best humidity response of 98.14% with exponential relation in the humidity range of 25-95% relative humidity at room temperature as well as faster response/recovery times than commercial one at the same condition. The sensing mechanism of the high-performance GQDs/AgNPs humidity sensor is proposed via Schottky junction formation and intrinsic synergistic effects of GQDs and AgNPs.

A hybrid electronic nose system for discrimination of pathogenic bacterial volatile compounds.

A hybrid electronic nose comprising an array of three organic-inorganic nanocomposite gas sensors [zinc tetra tert-butyl phthalocyanine (ZnTTBPc), zinc tetra-phenyl porphyrin (ZnTPP), and cobalt tetraphenyl-porphyrin (CoTPP)] coupled with three commercial metal-oxide semiconductor gas sensors (TGS 2444, TGS 2603 and TGS 2620) was developed to discriminate bacterial volatile compounds. Each type of gas sensor had its own strengths and weaknesses in terms of its capability to detect complex odors from the five different bacterial species tested. Bacterial samples were controlled at a fixed initial bacterial concentration by measuring the optical density at 600 nm of the culture suspensions. A comparative evaluation of the volatile compound fingerprints from five bacterial species grown in Luria-Bertani medium was conducted to identify the optimal incubation time for detection of volatile biomarkers to discriminate among bacteria. The results suggest that the hybrid electronic nose was indeed able to discriminate among the bacterial species and culture media, with a variance based on contributions of 92.4% from PC1 and 7.2% from PC2, at an incubation time of 6 hours. Furthermore, the results of hierarchical cluster analysis showed that bacterial odor data formed two major bacterial groups, with the maximum cluster distance close to 25. Intra-group similarity was demonstrated as the two bacterial species (E. cloacae and P. aeruginosa) from among the Gram-negative bacteria had a greater similarity with a cluster distance close to 4. Finally, the minimum distance between E. cloacae and S. Typhi was approximately 1, at an equal distance from E. coli and S. aureus.

Development of fabric-based chemical gas sensors for use as wearable electronic noses.

Novel gas sensors embroidered into fabric substrates based on polymers/ SWNT-COOH nanocomposites were proposed in this paper, aiming for their use as a wearable electronic nose (e-nose). The fabric-based chemical gas sensors were fabricated by two main processes: drop coating and embroidery. Four potential polymers (PVC, cumene-PSMA, PSE and PVP)/functionalized-SWCNT sensing materials were deposited onto interdigitated electrodes previously prepared by embroidering conductive thread on a fabric substrate to make an optimal set of sensors. After preliminary trials of the obtained sensors, it was found that the sensors yielded a electrical resistance in the region of a few kilo-Ohms. The sensors were tested with various volatile compounds such as ammonium hydroxide, ethanol, pyridine, triethylamine, methanol and acetone, which are commonly found in the wastes released from the human body. These sensors were used to detect and discriminate between the body odors of different regions and exist in various forms such as the urine, armpit and exhaled breath odor. Based on a simple pattern recognition technique, we have shown that the proposed fabric-based chemical gas sensors can discriminate the human body odor from two persons.

A novel wearable electronic nose for healthcare based on flexible printed chemical sensor array.

A novel wearable electronic nose for armpit odor analysis is proposed by using a low-cost chemical sensor array integrated in a ZigBee wireless communication system. We report the development of a carbon nanotubes (CNTs)/polymer sensor array based on inkjet printing technology. With this technique both composite-like layer and actual composite film of CNTs/polymer were prepared as sensing layers for the chemical sensor array. The sensor array can response to a variety of complex odors and is installed in a prototype of wearable e-nose for monitoring the axillary odor released from human body. The wearable e-nose allows the classification of different armpit odors and the amount of the volatiles released as a function of level of skin hygiene upon different activities.

"Structure-making" ability of Na+ in dilute aqueous solution: an ONIOM-XS MD simulation study.

An ONIOM-XS MD simulation has been performed to characterize the "structure-making" ability of Na(+) in dilute aqueous solution. The region of most interest, i.e., a sphere that includes Na(+) and its surrounding water molecules, was treated at the HF level of accuracy using LANL2DZ and DZP basis sets for the ion and waters, respectively, whereas the rest of the system was described by classical pair potentials. Detailed analyzes of the ONIOM-XS MD trajectories clearly show that Na(+) is able to order the structure of waters in its surroundings, forming two prevalent Na(+)(H(2)O)(5) and Na(+)(H(2)O)(6) species. Interestingly, it is observed that these 5-fold and 6-fold coordinated complexes can convert back and forth with some degrees of flexibility, leading to frequent rearrangements of the Na(+) hydrates as well as numerous attempts of inner-shell water molecules to interchange with waters in the outer region. Such a phenomenon clearly demonstrates the weak "structure-making" ability of Na(+) in aqueous solution.

Design and development of data glove based on printed polymeric sensors and Zigbee networks for Human-Computer Interface.

Current trends in Human-Computer Interface (HCI) have brought on a wave of new consumer devices that can track the motion of our hands. These devices have enabled more natural interfaces with computer applications. Data gloves are commonly used as input devices, equipped with sensors that detect the movements of hands and communication unit that interfaces those movements with a computer. Unfortunately, the high cost of sensor technology inevitably puts some burden to most general users. In this research, we have proposed a low-cost data glove concept based on printed polymeric sensor to make pressure and bending sensors fabricated by a consumer ink-jet printer. These sensors were realized using a conductive polymer (poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) [PEDOT:PSS]) thin film printed on glossy photo paper. Performance of these sensors can be enhanced by addition of dimethyl sulfoxide (DMSO) into the aqueous dispersion of PEDOT:PSS. The concept of surface resistance was successfully adopted for the design and fabrication of sensors. To demonstrate the printed sensors, we constructed a data glove using such sensors and developed software for real time hand tracking. Wireless networks based on low-cost Zigbee technology were used to transfer data from the glove to a computer. To our knowledge, this is the first report on low cost data glove based on paper pressure sensors. This low cost implementation of both sensors and communication network as proposed in this paper should pave the way toward a widespread implementation of data glove for real-time hand tracking applications.

A method for the detection of alcohol vapours based on optical sensing of magnesium 5,10,15,20-tetraphenyl porphyrin thin film by an optical spectrometer and principal component analysis.

In this work we have proposed a method for the detection of alcohol vapours, i.e. methanol, ethanol and isopropanol, based on the optical sensing response of magnesium 5,10,15,20-tetraphenyl porphyrin (MgTPP) thin films, as measured by optical spectrometry with the assistance of chemometric analysis. We have implemented a scheme which allows a laboratory UV-vis spectrometer to act as a so-called "electronic nose" with very little modification. MgTPP thin films were prepared by a spin coating technique, using chloroform as the solvent, and then subjected to thermal annealing at 280°C in an argon atmosphere. These MgTPP optical gas sensors presented significant responses with methanol compared to ethanol and isopropanol, based on the dynamic flow of alcohol vapours at the same mol% of alcohol concentration. Density functional theory (DFT) calculations were performed to model the underlying mechanism of this selectivity. The performance of the optical gas sensors was optimised by varying the fabrication parameters. It is hoped that the MgTPP thin film together with an off-the-shelf optical spectrometer and a simple chemometrics algorithm can be a valuable tool for the analysis of alcoholic content in the beverage industry.

Hybrid optical-electrochemical electronic nose system based on Zn-porphyrin and multi-walled carbon nanotube composite.

In this work, we have enhanced the capability of an e-nose system based on combined optical and electrochemical transduction within a single gas sensor array. The optical part of this e-nose is based on detection of the absorption changes of light emitted from eight light emitting diodes (LEDs) as measured by a CMOS photo-detector. The electrochemical part works by measuring the change in electrical resistivity of the sensing materials upon contact with the sample vapor. Zinc-5,10,15,20-tetra-phenyl-21H,23H-porphyrin (ZnTPP) and multi-walled carbon nanotube (MWCNT) composite was used as the sensing materials based on its good optoelectronic properties. This sensing layer was characterized by UV-Vis spectroscopy and atomic force microscope and tested with various VOC vapors. Density functional theory (DFT) calculations were performed to investigate the electronic properties and interaction energies between ZnTPP and analyte molecules. It can be clearly seen that this hybrid optical-electrochemical electronic nose system can classify the vapor of different volatile organic compounds.

Evaluating how rimantadines control the proton gating of the influenza A M2-proton port via allosteric binding outside of the M2-channel: MD simulations.

In order to understand how rimantadine (RMT) inhibits the proton conductance in the influenza A M2 channel via the recently proposed "allosteric mechanism", molecular dynamics simulations were applied to the M2-tetrameric protein with four RMTs bound outside the channel at the three protonation states: the 0H-closed, 1H-intermediate and 3H-open situations. In the 0H-closed state, a narrow channel with the RMT-Asp44-Trp41 H-bond network was formed, therefore the water penetration through the channel was completely blocked. The Trp41-Asp44 interaction was absent in the 1H-intermediate state, whilst the binding of RMT to Asp44 remained, which resulted in a weakened helix-helix packing, therefore the channel was partially prevented. In the 3H-open state it was found that the electrostatic repulsion from the three charged His37 residues allowed the Trp41 gate to open, permitting water to penetrate through the channel. This agreed well with the potential of the means force which is in the following order: 0H > 1H > 3H.

An electronic nose for amine detection based on polymer/SWNT-COOH nanocomposite.

An electronic nose (e-nose) system based on polymer/carboxylic-functionalized single-walled carbon nanotubes (SWNT-COOH) was developed for sensing various volatile amines. The SWNT-COOH dispersed in the matrix of different polymers; namely, polyvinyl chloride (PVC), cumene terminated polystyrene-co-maleic anhydride (cumene-PSMA), poly(styrenecomaleic acid) partial isobutyl/methyl mixed ester (PSE), and polyvinylpyrrolidon (PVP), were deposited on interdigitated gold electrodes to make the gas sensors. The response of these sensors to volatile amines was studied by both static and dynamic flow measurements. It was found that all sensors exhibited behaviors corresponding to Plateau-Bretano-Stevens law (R2 = 0.81 to 0.99) as the response to volatile amines. Real-world application was demonstrated by applying this e-nose to monitor the odor of sun-dried snakeskin gourami that was pre-processed by salting-preservation. This electronic nose can discriminate sun-dried fish odors with different stored days using a simple pattern recognition based on the principal component analysis (PCA).

An artificial nose based on M-porphyrin (M = Mg, Zn) thin film and optical spectroscopy.

Artificial nose has recently become an emerging instrument for quality assurance in the food industry. These paper present the optical gas sensors based on Magnesium-5, 10, 15, 20-tetra phenyl-porphyrin (MgTPP) and Zinc-5, 10, 15, 20-tetra phenyl-porphyrin (ZnTPP) thin films and their application as an artificial nose. Based on the measurement of optical absorbance response using a general UV-Vis spectroscopy, this artificial nose was tested to discriminate various volatile organic compounds (VOCs) and Thai beverages. Atomic force microscopy (AFM) and X-rays diffraction (XRD) were used to confirm the polycrystalline structure of the sensing materials. Density functional theory (DFT) calculations reveal that MgTPP interacts more strongly with the VOCs than ZnTPP, especially with methanol. The classification results of VOCs and Thai beverage vapors using the principal component analysis indicate that both MgTPP and ZnTPP-based artificial noses can be an efficient tool for quality assurance of alcoholic beverages.

Development and optimization of micro/nanoporous osmotic pump tablets.

Micro/nanoporous osmotic pump tablets coated with cellulose acetate containing polyvinylpyrolidone (PVP) as pore formers were fabricated. Propranolol hydrochloride was used as a model drug in this study. Formulation optimization based on USP 31 requirements was conducted following a central composite design using a two-level factorial plan involving two membrane variables (pore former and coating levels). Effect of molecular weight of pore former (PVP K30 and PVP K90) was also evaluated. Responses of drug release to the variables were analyzed using statistical software (MINITAB 14). Scanning electron microscopy and atomic force microscopy showed that the pores formed by PVP. The drug release was dependent on the molecular weight and concentration of PVP and the level of coating. The results showed that acceptable 12-h profile could be achieved with only specific range of PVP K30-containing membrane at the defined membrane thickness. However, satisfactory 24-h profile could be accomplished by both PVP K30 and PVP K90-containing membrane at the range and membrane thickness tested. Preparation and testing of the optimized formulation showed a good correlation between predicted and observed values.

High loading fragrance encapsulation based on a polymer-blend: preparation and release behavior.

The six fragrances, camphor, citronellal, eucalyptol, limonene, menthol and 4-tert-butylcyclohexyl acetate, which represent different chemical functionalities, were encapsulated with a polymer-blend of ethylcellulose (EC), hydroxypropyl methylcellulose (HPMC) and poly(vinyl alcohol) (PV(OH)) using solvent displacement (ethanol displaced by water). The process gave >or=40% fragrance loading capacity with >or=80% encapsulation efficiency at the fragrance to polymer weight ratio of 1:1 and at initial polymer concentrations of 2000-16,000 ppm and the obtained fragrance-encapsulated spheres showed hydrodynamic diameters of less than 450 nm. The release profile of the encapsulated fragrances, evaluated by both thermal gravimetric and electronic nose techniques, indicated different release characteristics amongst the six encapsulated fragrances. Limonene showed the fastest release with essentially no retention by the nanoparticles, while eucalyptol and menthol showed the slowest release.

Multi-walled carbon nanotube-doped tungsten oxide thin films for hydrogen gas sensing.

In this work we have fabricated hydrogen gas sensors based on undoped and 1 wt% multi-walled carbon nanotube (MWCNT)-doped tungsten oxide (WO(3)) thin films by means of the powder mixing and electron beam (E-beam) evaporation technique. Hydrogen sensing properties of the thin films have been investigated at different operating temperatures and gas concentrations ranging from 100 ppm to 50,000 ppm. The results indicate that the MWCNT-doped WO(3) thin film exhibits high sensitivity and selectivity to hydrogen. Thus, MWCNT doping based on E-beam co-evaporation was shown to be an effective means of preparing hydrogen gas sensors with enhanced sensing and reduced operating temperatures. Creation of nanochannels and formation of p-n heterojunctions were proposed as the sensing mechanism underlying the enhanced hydrogen sensitivity of this hybridized gas sensor. To our best knowledge, this is the first report on a MWCNT-doped WO(3) hydrogen sensor prepared by the E-beam method.

Detection and classification of human body odor using an electronic nose.

An electronic nose (E-nose) has been designed and equipped with software that can detect and classify human armpit body odor. An array of metal oxide sensors was used for detecting volatile organic compounds. The measurement circuit employs a voltage divider resistor to measure the sensitivity of each sensor. This E-nose was controlled by in-house developed software through a portable USB data acquisition card with a principle component analysis (PCA) algorithm implemented for pattern recognition and classification. Because gas sensor sensitivity in the detection of armpit odor samples is affected by humidity, we propose a new method and algorithms combining hardware/software for the correction of the humidity noise. After the humidity correction, the E-nose showed the capability of detecting human body odor and distinguishing the body odors from two persons in a relative manner. The E-nose is still able to recognize people, even after application of deodorant. In conclusion, this is the first report of the application of an E-nose for armpit odor recognition.

In vitro plasma compatibility study of a nanosuspension formulation.

Lyophilized nanosuspension formulation intended for intravenous administration has been developed. The in-vitro plasma compatibility of the formulation was evaluated under conditions that mimic intravenous injection. After reconstitution of the lyophilized nanosuspension formulation with sterile water for injection, the drug was then further diluted with 0.9 % w/v NaCl or 5% w/v dextrose to make concentrations of 1.5 and 5.0 mg/mL with each diluent. The 1.5-mg/mL solutions were diluted with plasma in the ratio of 1:1 and 1:2, and the 5.0-mg/mL solutions were diluted with plasma in the ratio of 1:2 and 1:10, to simulate different intravenous infusion rates. Different contributing factors for particle aggregation upon mixing with plasma-such as the concentration of active ingredient, the types of diluents, the formulation/plasma ratio dependent upon infusion rate and the plasma flow rate, and the incubation time-were evaluated with respect to particle aggregation. It was found that aggregation occurred very rapidly in all conditions and that more aggregation takes place with higher drug concentrations in the mixture with plasma. It was also found that there was minimum aggregation at the concentration of 1.5 mg/mL when delivered at an infusion rate of 2.5 mL/min. This combination is recommended for further toxicological and clinical evaluation.

Simulations of liquid ammonia based on the combined quantum mechanical/molecular mechanical (QM/MM) approach.

Two combined quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulations, namely, HF/MM and B3LYP/MM, have been performed to investigate the local structure and dynamics of liquid ammonia. The most interesting region, a sphere containing a central reference molecule and all its nearest surrounding molecules (first coordination shell), was treated by the Hartree-Fock (HF) and hybrid density functional B3LYP methods, whereas the rest of the system was described by the classical pair potentials. On the basis of both HF and B3LYP methods, it is observed that the hydrogen bonding in this peculiar liquid is weak. The structure and dynamics of this liquid are suggested to be determined by the steric packing effects, rather than by the directional hydrogen bonding interactions. Compared to previous empirical as well as Car-Parrinello (CP) molecular dynamics studies, our QM/MM simulations provide detailed information that is in better agreement with experimental data.

The hydration structure of 18-crown-6/K+ complex as studied by Monte Carlo simulation using ab initio fitted potential.

The intermolecular potential between a 18-crown-6/K+ complex and a water molecule is derived from 1200 energy points obtained from quantum chemical calculations using the 6-31G** basis set. The ab initio fitted potential was then applied to study the structural properties of the complex in an aqueous solution using the Monte Carlo simulation method. The radial distribution function (RDF) centered at K+ to the oxygen atom of water shows a sharp first peak at 2.88 A. The corresponding coordination number, integrated up to the first minimum at 3.76 A, is 2 water molecules. The results indicate clearly that the 18-crown-6/K+ complex was solvated by the two nearest neighbors, one above and other below the ligand's plane. Evaluation was focused on the precise position and orientation of the two water molecules. It was found that the oxygen atoms of the two nearest neighbors bind to the K+ while their hydrogen atoms rotate freely around the vector perpendicular to the ligand's molecular plane.

Insertion behavior of the Bacillus thuringiensis Cry4Ba insecticidal protein into lipid monolayers.

Toxicity mechanisms of Bacillus thuringiensis Cry insecticidal proteins involve membrane insertion and lytic pore formation in lipid bilayers of the target larval midgut cell membranes. The B. thuringiensis Cry4Ba mosquito-larvicidal protein has been shown to be capable of permeabilizing liposome vesicles and of forming ion channels in planar lipid bilayers. Here, the membrane interaction of the 65-kDa activated Cry4Ba protein with the lipid monolayers, comprising dipalmitoyl phosphatidylcholine, dioleoyl phosphatidylethanolamine, and cholesterol (Chol), was studied using Langmuir-Blodgett technique. The interactions of the Cry4Ba protein with the lipid monolayers were measured from the surface pressure versus area isotherms of the protein-lipid monolayers. The increase in the mean molecular area was demonstrated as an incorporation of the protein into lipid monolayers. The insertion of the Cry4Ba protein was monitored by measuring as an increase of the surface pressure at constant molecular area. For a given monolayer, the membrane insertion of the Cry4Ba reduced as the initial surface pressure increased. The Cry4Ba protein showed a strong preference of an insertion towards a Chol monolayer. In addition, the mixed monolayers of Chol showed an enhanced effect on the insertion kinetics of Cry4Ba into lipid films, suggesting its involvement in the modulation of the protein insertion. These findings provide the first evidence that the Cry4Ba protein is capable of inserting itself into lipid monolayers, depending on the packing density of the monolayers. Our results also indicate that only a limited part of the protein is likely to be involved in the insertion.