Search results for: neutral molecules
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 1458

Search results for: neutral molecules

1458 Effect of Supply Frequency on Pre-Breakdown and Breakdown Phenomena in Unbridged Vacuum Gaps

Authors: T.C. Balachandra, Habibuddin Shaik

Abstract:

This paper presents experimental results leading towards a better understanding of pre-breakdown and breakdown behavior of vacuum gaps under variable frequency alternating excitations. The frequency variation is in the range of 30 to 300 Hz in steps of 10 Hz for a fixed gap spacing of 0.5 mm. The results indicate that the pre-breakdown currents show an inverse relation with the breakdown voltage in general though erratic behavior was observed over a certain range of frequencies. A breakdown voltage peak was observed at 130 Hz. This was pronounced when the electrode pair was of stainless steel and less pronounced when copper and aluminum electrodes were used. The experimental results are explained based on F-N emission, I-F emission, and also thermal interaction due to quasi-continuous shower of anode micro-particles. Further, it is speculated that the ostensible cause for time delay between voltage and current peaks is due to the presence of neutral molecules in the gap.

Keywords: anode hot-spots, F-N emission, I-F emission, microparticle, neutral molecules, pre-breakdown conduction, vacuum breakdown

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1457 A First-Principles Investigation of Magnesium-Hydrogen System: From Bulk to Nano

Authors: Paramita Banerjee, K. R. S. Chandrakumar, G. P. Das

Abstract:

Bulk MgH2 has drawn much attention for the purpose of hydrogen storage because of its high hydrogen storage capacity (~7.7 wt %) as well as low cost and abundant availability. However, its practical usage has been hindered because of its high hydrogen desorption enthalpy (~0.8 eV/H2 molecule), which results in an undesirable desorption temperature of 3000C at 1 bar H2 pressure. To surmount the limitations of bulk MgH2 for the purpose of hydrogen storage, a detailed first-principles density functional theory (DFT) based study on the structure and stability of neutral (Mgm) and positively charged (Mgm+) Mg nanoclusters of different sizes (m = 2, 4, 8 and 12), as well as their interaction with molecular hydrogen (H2), is reported here. It has been found that due to the absence of d-electrons within the Mg atoms, hydrogen remained in molecular form even after its interaction with neutral and charged Mg nanoclusters. Interestingly, the H2 molecules do not enter into the interstitial positions of the nanoclusters. Rather, they remain on the surface by ornamenting these nanoclusters and forming new structures with a gravimetric density higher than 15 wt %. Our observation is that the inclusion of Grimme’s DFT-D3 dispersion correction in this weakly interacting system has a significant effect on binding of the H2 molecules with these nanoclusters. The dispersion corrected interaction energy (IE) values (0.1-0.14 eV/H2 molecule) fall in the right energy window, that is ideal for hydrogen storage. These IE values are further verified by using high-level coupled-cluster calculations with non-iterative triples corrections i.e. CCSD(T), (which has been considered to be a highly accurate quantum chemical method) and thereby confirming the accuracy of our ‘dispersion correction’ incorporated DFT calculations. The significance of the polarization and dispersion energy in binding of the H2 molecules are confirmed by performing energy decomposition analysis (EDA). A total of 16, 24, 32 and 36 H2 molecules can be attached to the neutral and charged nanoclusters of size m = 2, 4, 8 and 12 respectively. Ab-initio molecular dynamics (AIMD) simulation shows that the outermost H2 molecules are desorbed at a rather low temperature viz. 150 K (-1230C) which is expected. However, complete dehydrogenation of these nanoclusters occur at around 1000C. Most importantly, the host nanoclusters remain stable up to ~500 K (2270C). All these results on the adsorption and desorption of molecular hydrogen with neutral and charged Mg nanocluster systems indicate towards the possibility of reducing the dehydrogenation temperature of bulk MgH2 by designing new Mg-based nano materials which will be able to adsorb molecular hydrogen via this weak Mg-H2 interaction, rather than the strong Mg-H bonding. Notwithstanding the fact that in practical applications, these interactions will be further complicated by the effect of substrates as well as interactions with other clusters, the present study has implications on our fundamental understanding to this problem.

Keywords: density functional theory, DFT, hydrogen storage, molecular dynamics, molecular hydrogen adsorption, nanoclusters, physisorption

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1456 Sympathetic Cooling of Antiprotons with Molecular Anions

Authors: Sebastian Gerber, Julian Fesel, Christian Zimmer, Pauline Yzombard, Daniel Comparat, Michael Doser

Abstract:

Molecular anions play a central role in a wide range of fields: from atmospheric and interstellar science, anionic superhalogens to the chemistry of highly correlated systems. However, up to now the synthesis of negative ions in a controlled manner at ultracold temperatures, relevant for the processes in which they are involved, is currently limited to a few Kelvin by supersonic beam expansion followed by resistive, buffer gas or electron cooling in cryogenic environments. We present a realistic scheme for laser cooling of C2- molecules to sub-Kelvin temperatures, which has so far only been achieved for a few neutral diatomic molecules. The generation of a pulsed source of C2- and subsequent laser cooling techniques of C2- molecules confined in a Penning trap are reviewed. Further, laser cooling of one anionic species would allow to sympathetically cool other molecular anions, electrons and antiprotons that are confined in the same trapping potential. In this presentation the status of the experiment and the feasibility of C2- sympathetic Doppler laser cooling, photo-detachment cooling and AC-Stark Sisyphus cooling will be reviewed.

Keywords: antiprotons, anions, cooling of ions and molecules, Doppler cooling, photo-detachment, penning trap, Sisyphus cooling, sympathetic cooling

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1455 Neutral Sugar Contents of Laurel-leaved and Cryptomeria japonica Forests

Authors: Ayuko Itsuki, Sachiyo Aburatani

Abstract:

Soil neutral sugar contents in Kasuga-yama Hill Primeval Forest (Nara, Japan) were examined using the Waksman’s approximation analysis to clarify relations with the neutral sugar constituted the soil organic matter and the microbial biomass. Samples were selected from the soil surrounding laurel-leaved (BB-1) and Carpinus japonica (BB-2) trees for analysis. The water and HCl soluble neutral sugars increased microbial biomass of the laurel-leaved forest soil. Arabinose, xylose, and galactose of the HCl soluble fraction were used immediately in comparison with other neutral sugars. Rhamnose, glucose, and fructose of the HCl soluble fraction were re-composed by the microbes.

Keywords: forest soil, neutral sugaras, soil organic matter, Waksman’s approximation analysis

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1454 Neutral Sugars in Two-Step Hydrolysis of Laurel-Leaved and Cryptomeria japonica Forests

Authors: Ayuko Itsuki, Sachiyo Aburatani

Abstract:

Soil neutral sugar contents in Kasuga-yama Hill Primeval Forest, which is a World Heritage Site in Nara, Japan consisting of lowland laurel-leaved forest where natural conditions have been preserved for more than 1,000 years, were examined using the two-step hydrolysis to clarify the source of the neutral sugar and relations with the neutral sugar constituted the soil organic matter and the microbial biomass. Samples were selected from the soil (L, F, H and A horizons) surrounding laurel-leaved (BB-1) and Carpinus japonica (BB-2 and PW) trees for analysis. The neutral sugars were one factor of increasing the fungal and bacterial biomass in the laurel-leaved forest soil (BB-1). The more neutral sugar contents in the Cryptomeria japonica forest soil (PW) contributed to the growth of the bacteria and fungi than those of in the Cryptomeria japonica forest soil (BB-2). The neutral sugars had higher correlation with the numbers of bacteria and fungi counted by the dilution plate count method than by the direct microscopic count method. The numbers of fungi had higher correlation with those of bacteria by the dilution plate method.

Keywords: forest soil, neutral sugars, soil organic matter, two-step hydrolysis

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1453 Delay-Independent Closed-Loop Stabilization of Neutral System with Infinite Delays

Authors: Iyai Davies, Olivier L. C. Haas

Abstract:

In this paper, the problem of stability and stabilization for neutral delay-differential systems with infinite delay is investigated. Using Lyapunov method, new delay-independent sufficient condition for the stability of neutral systems with infinite delay is obtained in terms of linear matrix inequality (LMI). Memory-less state feedback controllers are then designed for the stabilization of the system using the feasible solution of the resulting LMI, which are easily solved using any optimization algorithms. Numerical examples are given to illustrate the results of the proposed methods.

Keywords: infinite delays, Lyapunov method, linear matrix inequality, neutral systems, stability

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1452 Advanced Stability Criterion for Time-Delayed Systems of Neutral Type and Its Application

Authors: M. J. Park, S. H. Lee, C. H. Lee, O. M. Kwon

Abstract:

This paper investigates stability problem for linear systems of neutral type with time-varying delay. By constructing various Lyapunov-Krasovskii functional, and utilizing some mathematical techniques, the sufficient stability conditions for the systems are established in terms of linear matrix inequalities (LMIs), which can be easily solved by various effective optimization algorithms. Finally, some illustrative examples are given to show the effectiveness of the proposed criterion.

Keywords: neutral systems, time-delay, stability, Lyapnov method, LMI

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1451 Modeling of Hydrogen Production by Inductively Coupled Methane Plasma for Input Power Pin=700W

Authors: Abdelatif Gadoum, Djilali Benyoucef, Mouloudj Hadj, Alla Eddine Toubal Maamar, Mohamed Habib Allah Lahoual

Abstract:

Hydrogen occurs naturally in the form of chemical compounds, most often in water and hydrocarbons. The main objective of this study is 2D modeling of hydrogen production in inductively coupled plasma in methane at low pressure. In the present model, we include the motions and the collisions of both neutral and charged particles by considering 19 species (i.e in total ; neutrals, radicals, ions, and electrons), and more than 120 reactions (electron impact with methane, neutral-neutral, neutral-ions and surface reactions). The results show that the rate conversion of methane reach 90% and the hydrogen production is about 30%.

Keywords: hydrogen production, inductively coupled plasma, fluid model, methane plasma

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1450 Laser Cooling of Internal Degrees of Freedom of Molecules: Cesium Case

Authors: R. Horchani

Abstract:

Optical pumping technique with laser fields combined with photo-association of ultra-cold atoms leads to control on demand the vibrational and/or the rotational population of molecules. Here, we review the basic concepts and main steps should be followed, including the excitation schemes and detection techniques we use to achieve the ro-vibrational cooling of Cs2 molecules. We also discuss the extension of this technique to other molecules. In addition, we present a theoretical model used to support the experiment. These simulations can be widely used for the preparation of various experiments since they allow the optimization of several important experimental parameters.

Keywords: cold molecule, photo-association, optical pumping, vibrational and rotational cooling

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1449 Design of Dendritic Molecules Bearing Donor-Acceptor Groups (Pyrene-Bodipy): Optical and Photophysical Properties

Authors: Pasquale Porcu, Mireille Vonlanthen, Gerardo Zaragoza-Galán, Ernesto Rivera

Abstract:

In this work, we report the synthesis of a novel series of dendritic molecules bearing donor-acceptor groups (pyrene-bodipy) with potential applications in energy transfer. Initially, first and second generation Fréchet type dendrons (Py2-G1OH and Py4-G2OH) were prepared from 1-pyrenylbutanol and 3,5-dihydroxybenzylic alcohol. These compounds were further linked to a bodipy unit via an esterification reaction in order to obtain the desired products (Bodipy-G1Py2) and Bodipy-G2Py4). These compounds were fully characterized by FTIR and 1H and 13C NMR spectroscopy and their molecular weights were determined by MALDITOF. The optical and photophysical properties of these molecules were evaluated by absorbance and fluorescence spectroscopy, in order to compare their behaviour with other analogue molecules.

Keywords: bodipy, dendritic molecules, optical properties, pyrene

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1448 In Silico Studies on Selected Drug Targets for Combating Drug Resistance in Plasmodium Falcifarum

Authors: Deepika Bhaskar, Neena Wadehra, Megha Gulati, Aruna Narula, R. Vishnu, Gunjan Katyal

Abstract:

With drug resistance becoming widespread in Plasmodium falciparum infections, development of the alternative drugs is the desired strategy for prevention and cure of malaria. Three drug targets were selected to screen promising drug molecules from the GSK library of around 14000 molecules. Using an in silico structure-based drug designing approach, the differences in binding energies of the substrate and inhibitor were exploited between target sites of parasite and human to design a drug molecule against Plasmodium. The docking studies have shown several promising molecules from GSK library with more effective binding as compared to the already known inhibitors for the drug targets. Though stronger interaction has been shown by several molecules as compare to reference, few molecules have shown the potential as drug candidates though in vitro studies are required to validate the results.

Keywords: plasmodium, malaria, drug targets, in silico studies

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1447 Nonparametric Estimation of Risk-Neutral Densities via Empirical Esscher Transform

Authors: Manoel Pereira, Alvaro Veiga, Camila Epprecht, Renato Costa

Abstract:

This paper introduces an empirical version of the Esscher transform for risk-neutral option pricing. Traditional parametric methods require the formulation of an explicit risk-neutral model and are operational only for a few probability distributions for the returns of the underlying. In our proposal, we make only mild assumptions on the pricing kernel and there is no need for the formulation of the risk-neutral model for the returns. First, we simulate sample paths for the returns under the physical distribution. Then, based on the empirical Esscher transform, the sample is reweighted, giving rise to a risk-neutralized sample from which derivative prices can be obtained by a weighted sum of the options pay-offs in each path. We compare our proposal with some traditional parametric pricing methods in four experiments with artificial and real data.

Keywords: esscher transform, generalized autoregressive Conditional Heteroscedastic (GARCH), nonparametric option pricing

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1446 Prosody Generation in Neutral Speech Storytelling Application Using Tilt Model

Authors: Manjare Chandraprabha A., S. D. Shirbahadurkar, Manjare Anil S., Paithne Ajay N.

Abstract:

This paper proposes Intonation Modeling for Prosody generation in Neutral speech for Marathi (language spoken in Maharashtra, India) story telling applications. Nowadays audio story telling devices are very eminent for children. In this paper, we proposed tilt model for stressed words in Marathi for speech modification. Tilt model predicts modification in tone of neutral speech. GMM is used to identify stressed words for modification.

Keywords: tilt model, fundamental frequency, statistical parametric speech synthesis, GMM

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1445 Phytomolecules Intervening Inflammation in IgA Nephropathy: A Possible Therapeutic Approach

Authors: Rajiv Jash, Himangshusekhar Maji

Abstract:

Phytomolecules have long been associated with the effective treatment of various disorders since ages. This study focuses on identifying the immunomodulatory pure molecules isolated from plants, which can be studied for their effect in alleviating IgAN. All the phytomolecules mentioned here have inflammation-reducing properties, and IgAN, being an autoimmune disease, can be a good target of these phytomolecules. Various pathological pathways of IgA nephropathy can be targeted with these phytomolecules, and this study is an effort to find out the rationale behind the choice of the molecules based on their ability to target the effector molecules of those pathological pathways.

Keywords: IgAN, fibrosis, inflammation, ESRD, TGFβ

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1444 Investigation of Biocorrosion in Brass by Arthrobacter sulfureus in Neutral Medium

Authors: Ramachandran Manivannan, B. Sakthi Swaroop, Selvam Noyel Victoria

Abstract:

Microbial corrosion of brass gauze by the aerobic film forming bacteria Arthrobacter sulfurous in neutral media was investigated using gravimetric studies. Maximum weight loss of 166.98 mg was observed for a period of 28 days of exposure to the bacterial medium as against the weight loss of 13.69 mg for control. The optical density studies for the bacterial culture was found to show attainment of stationary phase in 48 h. Scanning electron microscopy analysis of the samples shows the presence of pitting corrosion. The energy dispersive X-ray analysis of the samples showed increased oxygen and phosphorus content in the sample due to bacterial activity.

Keywords: Arthrobacter sulfureus, biocorrosion, brass, neutral medium

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1443 Optical Diagnostics of Corona Discharge by Laser Interferometry

Authors: N. Bendimerad, M. Lemerini, A. Guen

Abstract:

In this work, we propose to determine the density of neutral particles of an electric discharge peak - Plan types performed in air at atmospheric pressure by applying a technique based on laser interferometry. The experimental methods used so far as the shadowgraph or stereoscopy, give rather qualitative results with regard to the determination of the neutral density. The neutral rotational temperature has been subject of several studies but direct measurements of kinetic temperature are rare. The aim of our work is to determine quantitatively and experimentally depopulation with a Mach-Zehnder type interferometer. This purely optical appearance of the discharge is important when looking to know the refractive index of any gas for any physicochemical applications.

Keywords: laser source, Mach-Zehnder interferometer, refractive index, corona discharge

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1442 A Novel Method for Face Detection

Authors: H. Abas Nejad, A. R. Teymoori

Abstract:

Facial expression recognition is one of the open problems in computer vision. Robust neutral face recognition in real time is a major challenge for various supervised learning based facial expression recognition methods. This is due to the fact that supervised methods cannot accommodate all appearance variability across the faces with respect to race, pose, lighting, facial biases, etc. in the limited amount of training data. Moreover, processing each and every frame to classify emotions is not required, as the user stays neutral for the majority of the time in usual applications like video chat or photo album/web browsing. Detecting neutral state at an early stage, thereby bypassing those frames from emotion classification would save the computational power. In this work, we propose a light-weight neutral vs. emotion classification engine, which acts as a preprocessor to the traditional supervised emotion classification approaches. It dynamically learns neutral appearance at Key Emotion (KE) points using a textural statistical model, constructed by a set of reference neutral frames for each user. The proposed method is made robust to various types of user head motions by accounting for affine distortions based on a textural statistical model. Robustness to dynamic shift of KE points is achieved by evaluating the similarities on a subset of neighborhood patches around each KE point using the prior information regarding the directionality of specific facial action units acting on the respective KE point. The proposed method, as a result, improves ER accuracy and simultaneously reduces the computational complexity of ER system, as validated on multiple databases.

Keywords: neutral vs. emotion classification, Constrained Local Model, procrustes analysis, Local Binary Pattern Histogram, statistical model

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1441 Designing Dibenzosilole and Methyl Carbazole Based Donor Materials with Favourable Photovoltaic Parameters for Bulk Heterojunction Organic Solar Cells

Authors: J. Iqbal, Z. Zara

Abstract:

Five new Acceptor-Donor-Acceptor (A-D-A) type small donor molecules (M1-M5) namely; dimethyl cyanoacetate terthiophene di(methylthiophene) dibenzosilole (DMCAO3TBS) (M1), dimelononitrile terthiophene di(methylthiophene) dibenzosilole (DMCNTBS) (M2), dimethyl rhodanine terthiophene di(methylthiophene) dibenzosilole (DMRTBS) (M3), dimelanonitrile terthiophene di(methylthiophene) methyl fluorene (DMCNTF) (M4) and dimethyl rhodanine terthiophene di(methylthiophene) methyl fluorine (DMRTF) (M5) were designed and theoretically explored their electronic, photophysical and geometrical properties via DFT best functional MPW1PW91/6-311G (d,p) level of theory with respect to reference molecules dioctyl cyanoacetate terthiophene di(octylthiophene) dioctylfluorene (DCAO3TF) (Ra) and dioctyl cyanoacetate terthiophene di(octylthiophene) octylcarbazole (DCAO3TCz) (Rb). Among the designed donor molecules (M1-M5), M2 and M4 represented lowest band gap value (2.480 eV and 2.47 eV) with distinctive broad absorption peak at 598 and 601 nm in chloroform due to the presence of stronger electron withdrawing acceptor molecule which pulls the λmax value towards red shift. Theoretically estimated reorganization energies of these molecules recommended excellent property of charge mobility. The designed donor molecules M1-M5, demonstrated lower λe value with reference to their λh, showing that these molecules could be ideal candidates for the transfer of electron with and M2, M4 are best among these as champion molecules with having lowest λe (0.006 D and 0.005 D respectively). Additionally, the Voc of M2 and M4 are 2.01 eV and 1.85 eV respectively with reference respect to PCBM. Thus, our present investigation suggested that our designed donor molecules (M1-M5) are suitable candidates for the solar cell and proposed for high and better performance for the small molecule based solar cell devices.

Keywords: dibenzisilol, donor materials, hole mobility, organic solar cells

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1440 Energetics of Photosynthesis with Respect to the Environment and Recently Reported New Balanced Chemical Equation

Authors: Suprit Pradhan, Sushil Pradhan

Abstract:

Photosynthesis is a physiological process where green plants prepare their food from carbon dioxide from the atmosphere and water being absorbed from the soil in presence of sun light and chlorophyll. From this definition it is clear that four reactants (Carbon Dioxide, Water, Light and Chlorophyll) are essential for the process to proceed and the product is a sugar or carbohydrate ultimately stored as starch. The entire process has “Light Reaction” (Photochemical) and “Dark Reaction” (Biochemical). Biochemical reactions are very much complicated being catalysed by various enzymes and the path of carbon is known as “Calvin Cycle” according to the name of its discover. The overall reaction which is now universally accepted can be explained like this. Six molecules of carbon dioxide react with twelve molecules of water in presence of chlorophyll and sun light to give only one molecule of sugar (Carbohydrate) six molecules of water and six molecules of oxygen is being evolved in gaseous form. This is the accepted equation and also chemically balanced. However while teaching the subject the author came across a new balanced equation from among the students who happened to be the daughter of the author. In the new balanced equation in place of twelve water molecules in the reactant side seven molecules can be expressed and accordingly in place of six molecules of water in the product side only one molecule of water is produced. The energetics of the photosynthesis as related to the environment and the newly reported balanced chemical equation has been discussed in detail in the present research paper presentation in this international conference on energy, environmental and chemical engineering.

Keywords: biochemistry, enzyme , isotope, photosynthesis

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1439 The Actuation of Semicrystalline Poly(Vinylidene Fluoride) Tie Molecules: A Computational and Experimental Study

Authors: Abas Mohsenzadeh, Tariq Bashir, Waseen Tahir, Ulf Stigh, Mikael Skrifvars, Kim Bolton

Abstract:

The area of artificial muscles has received significant attention from many research domains including soft robotics, biomechanics and smart textiles in recent years. Poly(vinylidene fluoride) (PVDF) has been used to form artificial muscles since it contracts upon heating when under load. In this study, PVDF fibers were produced by melt spinning technique at different solid state draw ratios and then actuation mechanism for PVDF tie molecules within the semicrystalline region of PVDF polymer has been investigated using molecular dynamics simulations. Tie molecules are polymer chains that link two (or more) crystalline regions in semicrystalline polymers. The changes in fiber length upon heating have been investigated using a novel simulation technique. The results show that conformational changes of the tie molecules from the longer all-trans conformation at low temperature (β structure) to the shorter conformation (α structure) at higher temperature accrue by increasing the temperature. These results may be applied to understand the actuation observed for PVDF upon heating.

Keywords: poly(vinylidene fluoride), molecular dynamics, simulation, actuators, tie molecules, semicrystalline

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1438 Controlled Doping of Graphene Monolayer

Authors: Vedanki Khandenwal, Pawan Srivastava, Kartick Tarafder, Subhasis Ghosh

Abstract:

We present here the experimental realization of controlled doping of graphene monolayers through charge transfer by trapping selected organic molecules between the graphene layer and underlying substrates. This charge transfer between graphene and trapped molecule leads to controlled n-type or p-type doping in monolayer graphene (MLG), depending on whether the trapped molecule acts as an electron donor or an electron acceptor. Doping controllability has been validated by a shift in corresponding Raman peak positions and a shift in Dirac points. In the transfer characteristics of field effect transistors, a significant shift of Dirac point towards positive or negative gate voltage region provides the signature of p-type or n-type doping of graphene, respectively, as a result of the charge transfer between graphene and the organic molecules trapped within it. In order to facilitate the charge transfer interaction, it is crucial for the trapped molecules to be situated in close proximity to the graphene surface, as demonstrated by findings in Raman and infrared spectroscopies. However, the mechanism responsible for this charge transfer interaction has remained unclear at the microscopic level. Generally, it is accepted that the dipole moment of adsorbed molecules plays a crucial role in determining the charge-transfer interaction between molecules and graphene. However, our findings clearly illustrate that the doping effect primarily depends on the reactivity of the constituent atoms in the adsorbed molecules rather than just their dipole moment. This has been illustrated by trapping various molecules at the graphene−substrate interface. Dopant molecules such as acetone (containing highly reactive oxygen atoms) promote adsorption across the entire graphene surface. In contrast, molecules with less reactive atoms, such as acetonitrile, tend to adsorb at the edges due to the presence of reactive dangling bonds. In the case of low-dipole moment molecules like toluene, there is a lack of substantial adsorption anywhere on the graphene surface. Observation of (i) the emergence of the Raman D peak exclusively at the edges for trapped molecules without reactive atoms and throughout the entire basal plane for those with reactive atoms, and (ii) variations in the density of attached molecules (with and without reactive atoms) to graphene with their respective dipole moments provides compelling evidence to support our claim. Additionally, these observations were supported by first principle density functional calculations.

Keywords: graphene, doping, charge transfer, liquid phase exfoliation

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1437 Calibration of Hybrid Model and Arbitrage-Free Implied Volatility Surface

Authors: Kun Huang

Abstract:

This paper investigates whether the combination of local and stochastic volatility models can be calibrated exactly to any arbitrage-free implied volatility surface of European option. The risk neutral Brownian Bridge density is applied for calibration of the leverage function of our Hybrid model. Furthermore, the tails of marginal risk neutral density are generated by Generalized Extreme Value distribution in order to capture the properties of asset returns. The local volatility is generated from the arbitrage-free implied volatility surface using stochastic volatility inspired parameterization.

Keywords: arbitrage free implied volatility, calibration, extreme value distribution, hybrid model, local volatility, risk-neutral density, stochastic volatility

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1436 Advanced Model for Calculation of the Neutral Axis Shifting and the Wall Thickness Distribution in Rotary Draw Bending Processes

Authors: B. Engel, H. Hassan

Abstract:

Rotary draw bending is a method which is being used in tube forming. In the tube bending process, the neutral axis moves towards the inner arc and the wall thickness distribution changes for tube’s cross section. Thinning takes place in the outer arc of the tube (extrados) due to the stretching of the material, whereas thickening occurs in the inner arc of the tube (intrados) due to the comparison of the material. The calculations of the wall thickness distribution, neutral axis shifting, and strain distribution have not been accurate enough, so far. The previous model (the geometrical model) describes the neutral axis shifting and wall thickness distribution. The geometrical of the tube, bending radius and bending angle are considered in the geometrical model, while the influence of the material properties of the tube forming are ignored. The advanced model is a modification of the previous model using material properties that depends on the correction factor. The correction factor is a purely empirically determined factor. The advanced model was compared with the Finite element simulation (FE simulation) using a different bending factor (Bf=bending radius/ diameter of the tube), wall thickness (Wf=diameter of the tube/ wall thickness), and material properties (strain hardening exponent). Finite element model of rotary draw bending has been performed in PAM-TUBE program (version: 2012). Results from the advanced model resemble the FE simulation and the experimental test.

Keywords: rotary draw bending, material properties, neutral axis shifting, wall thickness distribution

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1435 In Vitro and in Vivo Evaluation of Nano Collagen Molecules to Enhance Mesenchymal Stem Cells Differentiate into Insulin Producing Cells

Authors: Chin-Tsu Ma, Yi-Jhen Wu, Hsia Ying Cheng, Han Hsiang Huang, Shyh Ming Kuo

Abstract:

The use of specific molecules including nutrients and pharmacological agents has been tried in modulation of stem cells differentiation (MSCs) to insulin producing cells. The aim of this study is to investigate the ability of nano collagen molecules (nutrient or scaffold) to enhance the MSCs differentiation into insulin-producing cells in combination with nicotinamide and exendin-4 (pharmacological agents) in vitro and in vivo. The results demonstrated that the cells exhibit morphologically islet-like clusters after treatment with nano collagen molecules, nicotinamide and exendin-4. MSCs extra treated with nano collagen molecules showed significant increases in Nkx6.1 and insulin mRNA expression at 14-d and 21-d culture compared with those merely treated with nicotinamide and exendin-4. Early 7-day elevation in PDX-1 mRNA expression was observed. Furthermore, the MSCs exposed to nano collagen molecules produced the highest secretion of insulin (p < 0.05). Type-2 diabetes induced by high-fat diet and low dose of streptozotocin in rat model was built in this study. This rat exhibited higher food intake, water intake, lower glucose tolerance, lower-insulin tolerance, and higher HbA1C (significant increases, p < 0.01) as compared with the normal rat that demonstrated the model of type-2 diabetes was successfully built. Biopsy examinations also showed that obvious destruction of islet. After injection of differentiated MSCs into the destructed pancreas of diabetes rat, more regenerated islet were observed at the rats that treated with nano collagen molecules and exhibited much lower HbA1C as compared with the normal rat and diabetes rat after 4 weeks (significant deceases, p < 0.001). These results indicate that the culturing MSCs with nano collagen molecules, nicotinamide, and exendin-4 are beneficial for MSCs differentiation into islet-like cells. These nano collagen molecules may lead to alternations or up-regulation of gene expression and influence the differentiated outcomes induced by nicotinamide and exendin-4.

Keywords: nano collagen molecules, nicotinamide, MSCs, diabetes

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1434 Disruption Coordination of Supply Chain with Loss-Averse Retailer Under Buy-Back Contract

Authors: Yuan Tian, Benhe Gao

Abstract:

This paper aims to investigate a two stage supply chain of one leading supplier and one following retailer that experiences two factors perturbation out of supplier's production cost, retailer's marginal cost and retail price in stochastic demand environment. Granted that risk neutral condition has long been discussed, little attention has been given to disruptions under the premise of risk neutral supplier and risk aversion retailer. We establish the optimal order quantity and revealed the profit distribution coefficient in risk-neutral static model, make adjustment under disruption scenario, and then select utility function method for risk aversion model. Using buy-back contract policy, the improvement of parameters can achieve channel coordination where Pareto optimal is realized.

Keywords: supply chain coordination, disruption management, buy-back contract, lose aversion

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1433 Evaluating the Effect of Structural Reorientation to Thermochemical and Energetic Properties of 1,4-Diamino-3,6-Dinitropyrazolo[4,3- C]Pyrazole

Authors: Lamla Thungathaa, Conrad Mahlasea, Lisa Ngcebesha

Abstract:

1,4-Diamino-3,6-dinitropyrazolo[4,3-c]pyrazole (LLM-119) and its structural isomer 3,6-dinitropyrazolo[3,4-c]pyrazole-1,4(6H)-diamine were designed by structural reorientation of the fused pyrazole rings and their respective substituents (-NO2 and -NH2). Structural reorientation involves structural rearrangement which result in different structural isomers, employing this approach, six structural isomers of LLM-119 were achieved. The effect of structural reorientation (isomerisation and derivatives) on the enthalpy of formation, detonation properties, impact sensitivity, and density of these molecules is studied Computationally. The computational method used are detailed in the document and they yielded results that are close to the literature values with a relative error of 2% for enthalpy of formation, 2% for density, 0.05% for detonation velocity, and 4% for detonation pressure. The correlation of the structural reorientation to the calculated thermochemical and detonation properties of the molecules indicated that molecules with a -NO2 group attached to a Carbon atom and -NH2 connected to a Nitrogen atom maximize the enthalpy of formation and detonation velocity. The joining of pyrazole molecules has less effect on these parameters. It was seen that density and detonation pressure improved when both –NO2 or -NH2 functional groups were on the same side of the molecular structure. The structural reorientation gave rise to 3,4-dinitropyrazolo[3,4-c]pyrazole-1,6-diamine which exhibited optimal density and detonation performance compared to other molecules.

Keywords: LLM-119, fused rings, azole, structural isomers, detonation properties

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1432 Airborne Molecular Contamination in Clean Room Environment

Authors: T. Rajamäki

Abstract:

In clean room environment molecular contamination in very small concentrations can cause significant harm for the components and processes. This is commonly referred as airborne molecular contamination (AMC). There is a shortage of high sensitivity continuous measurement data for existence and behavior of several of these contaminants. Accordingly, in most cases correlation between concentration of harmful molecules and their effect on processes is not known. In addition, the formation and distribution of contaminating molecules are unclear. In this work sensitive optical techniques are applied in clean room facilities for investigation of concentrations, forming mechanisms and effects of contaminating molecules. Special emphasis is on reactive acid and base gases ammonia (NH3) and hydrogen fluoride (HF). They are the key chemicals in several operations taking place in clean room processes.

Keywords: AMC, clean room, concentration, reactive gas

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1431 Globally Attractive Mild Solutions for Non-Local in Time Subdiffusion Equations of Neutral Type

Authors: Jorge Gonzalez Camus, Carlos Lizama

Abstract:

In this work is proved the existence of at least one globally attractive mild solution to the Cauchy problem, for fractional evolution equation of neutral type, involving the fractional derivate in Caputo sense. An almost sectorial operator on a Banach space X and a kernel belonging to a large class appears in the equation, which covers many relevant cases from physics applications, in particular, the important case of time - fractional evolution equations of neutral type. The main tool used in this work was the Hausdorff measure of noncompactness and fixed point theorems, specifically Darbo-type. Initially, the equation is a Cauchy problem, involving a fractional derivate in Caputo sense. Then, is formulated the equivalent integral version, and defining a convenient functional, using the analytic integral resolvent operator, and verifying the hypothesis of the fixed point theorem of Darbo type, give us the existence of mild solution for the initial problem. Furthermore, each mild solution is globally attractive, a property that is desired in asymptotic behavior for that solution.

Keywords: attractive mild solutions, integral Volterra equations, neutral type equations, non-local in time equations

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1430 The Role of Emotion in Attention Allocation

Authors: Michaela Porubanova

Abstract:

In this exploratory study to examine the effects of emotional significance on change detection using the flicker paradigm, three different categories of scenes were randomly presented (neutral, positive and negative) in three different blocks. We hypothesized that because of the different effects on attention, performance in change detection tasks differs for scenes with different effective values. We found the greatest accuracy of change detection was for changes occurring in positive and negative scenes (compared with neutral scenes). Secondly and most importantly, changes in negative scenes (and also positive scenes, though not with statistical significance) were detected faster than changes in neutral scenes. Interestingly, women were less accurate than men in detecting changes in emotionally significant scenes (both negative and positive), i.e., women detected fewer changes in emotional scenes in the time limit of 40s. But on the other hand, women were quicker to detect changes in positive and negative images than men. The study makes important contributions to the area of the role of emotions on information processing. The role of emotion in attention will be discussed.

Keywords: attention, emotion, flicker task, IAPS

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1429 Econophysics: The Use of Entropy Measures in Finance

Authors: Muhammad Sheraz, Vasile Preda, Silvia Dedu

Abstract:

Concepts of econophysics are usually used to solve problems related to uncertainty and nonlinear dynamics. In the theory of option pricing the risk neutral probabilities play very important role. The application of entropy in finance can be regarded as the extension of both information entropy and the probability entropy. It can be an important tool in various financial methods such as measure of risk, portfolio selection, option pricing and asset pricing. Gulko applied Entropy Pricing Theory (EPT) for pricing stock options and introduced an alternative framework of Black-Scholes model for pricing European stock option. In this article, we present solutions to maximum entropy problems based on Tsallis, Weighted-Tsallis, Kaniadakis, Weighted-Kaniadakies entropies, to obtain risk-neutral densities. We have also obtained the value of European call and put in this framework.

Keywords: option pricing, Black-Scholes model, Tsallis entropy, Kaniadakis entropy, weighted entropy, risk-neutral density

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