Search results for: Wigner molecule

Authors: Tokuei Sako, Paul-Antoine Hervieux

Abstract:

The energy-level structure of a pair of electron and positron confined in a quasi-one-dimensional nano-scale potential well has been investigated focusing on its trend in the small limit of confinement strength ω, namely, the Wigner molecular regime. An anisotropic Gaussian-type basis functions supplemented by high angular momentum functions as large as l = 19 has been used to obtain reliable full configuration interaction (FCI) wave functions. The resultant energy spectrum shows a band structure characterized by ω for the large ω regime whereas for the small ω regime it shows an energy-level pattern dominated by excitation into the in-phase motion of the two particles. The observed trend has been rationalized on the basis of the nodal patterns of the FCI wave functions. 

Keywords: Confined systems, positron, wave function, Wigner molecule, quantum dots.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1853

Authors: Azeemsha Thacham Poyil, Nasimudeen KM

Abstract:

This research paper presents some methods to assess the performance of Wigner Ville Distribution for Time-Frequency representation of non-stationary signals, in comparison with the other representations like STFT, Spectrogram etc. The simultaneous timefrequency resolution of WVD is one of the important properties which makes it preferable for analysis and detection of linear FM and transient signals. There are two algorithms proposed here to assess the resolution and to compare the performance of signal detection. First method is based on the measurement of area under timefrequency plot; in case of a linear FM signal analysis. A second method is based on the instantaneous power calculation and is used in case of transient, non-stationary signals. The implementation is explained briefly for both methods with suitable diagrams. The accuracy of the measurements is validated to show the better performance of WVD representation in comparison with STFT and Spectrograms.

Keywords: WVD: Wigner Ville Distribution, STFT: Short Time Fourier Transform, FT: Fourier Transform, TFR: Time-Frequency Representation, FM: Frequency Modulation, LFM Signal: Linear FM Signal, JTFA: Joint time frequency analysis.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2423

Authors: Uun Yanuhar

Abstract:

The purpose of research was to know the role of immunogenic protein of 49 kDa from V.alginolyticus which capable to initiate molecule expression of MHC Class II in receptor of Cromileptes altivelis. The method used was in vivo experimental research through testing of immunogenic protein 49 kDa from V.alginolyticus at Cromileptes altivelis (size of 250 - 300 grams) using 3 times booster by injecting an immunogenic protein in a intramuscular manner. Response of expressed MHC molecule was shown using immunocytochemistry method and SEM. Results indicated that adhesin V.alginolyticus 49 kDa which have immunogenic character could trigger expression of MHC class II on receptor of grouper and has been proven by staining using immunocytochemistry and SEM with labeling using antibody anti MHC (anti mouse). This visible expression based on binding between epitopes antigen and antibody anti MHC in the receptor. Using immunocytochemistry, intracellular response of MHC to in vivo induction of immunogenic adhesin from V.alginolyticus was shown.

Keywords: C.altivelis, immunogenic, MHC, V.alginolyticus.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1237

Authors: Bunphot Paosombat, Thitiporn Suttikul, Sumaeth Chavadej

Abstract:

The effects of ethylene (C2H4) feed position and O2/C2H4 feed molar ratio on ethylene epoxidation in a parallel dielectric barrier discharge (DBD) were studied. The results showed that the ethylene feed position fraction of 0.5 and the feed molar ratio of O2/C2H4 of 0.2:1 gave the highest EO selectivity of 34.3% and the highest EO yield of 5.28% with low power consumptions of 2.11×10-16 Ws/molecule of ethylene converted and 6.34×10-16 Ws/molecule of EO produced when the DBD system was operated under the best conditions: an applied voltage of 19 kV, an input frequency of 500 Hz and a total feed flow rate of 50 cm3/min. The separate ethylene feed system provided much higher epoxidation activity as compared to the mixed feed system which gave EO selectivity of 15.5%, EO yield of 2.1% and the power consumption of EO produced of 7.7×10-16 Ws/molecule.

Keywords: Dielectric Barrier Discharge, C2H4 Feed Position, Epoxidation, Ethylene Oxide

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1701

Authors: Mohamed M. M. Elnasharty, Azhar M. Elwan

Abstract:

Irradiation deposits energy through ionisation changing the bio-system’s net dipole, allowing the use of dielectric parameters and thermodynamic state functions related to these parameters as biophysical detectors to electrical inhomogeneity within the biosystem. This part is concerned with the effect of Moringa leaves extract, natural supplement, on the response of the biosystem to two different dose rates of irradiation. Having Hb molecule as a representative to the biosystem to be least invasive to the biosystem, dielectric measurements were used to extract the relaxation time of certain process found in the Hb spectrum within the indicated frequency window and the interrelated thermodynamic state functions were calculated from the deduced relaxation time. The results showed that relaxation time was decreased for both dose rates indicating a strong influence of Moringa on the response of biosystem and consequently Hb molecule. This influence was presented in the relaxation time and other parameters as well.

Keywords: Activation energy, DC conductivity, dielectric relaxation, enthalpy change, moringa leaves extract, relaxation time.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 666

Authors: Maziar Noei

Abstract:

Adsorption of a boron nitride nanotube (BNNT) was examined toward ethylacetylene (C4H6) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of ethylacetylene the pristine nanotubes is about -1.60kcal/mol. But when nanotube has been doped with Si and Al atoms, the adsorption energy of ethylacetylene molecule was increased. Calculation showed that when the nanotube is doping by Al, the adsorption energy is about - 24.19kcal/mol and also the amount of HOMO/LUMO energy gap (Eg) will reduce significantly. Boron nitride nanotube is a suitable adsorbent for ethylacetylene and can be used in separation processes ethylacetylene. It is seem that nanotube (BNNT) is a suitable semiconductor after doping, and the doped BNNT in the presence of ethylacetylene an electrical signal is generating directly and therefore can potentially be used for ethylacetylene sensors.

Keywords: Sensor, Nanotube, DFT, Ethylacetylene.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2572

Authors: M. Tria, M. Benidir, E. Chaumette

Abstract:

In Secondary Surveillance Radar (SSR) systems, it is more difficult to locate and recognise aircrafts in the neighbourhood of civil airports since aerial traffic becomes greater. Here, we propose to apply a recent Blind Source Separation (BSS) algorithm based on Time-Frequency Analysis, in order to separate messages sent by different aircrafts and falling in the same radar beam in reception. The above source separation method involves joint-diagonalization of a set of smoothed version of spatial Wigner-Ville distributions. The technique makes use of the difference in the t-f signatures of the nonstationary sources to be separated. Consequently, as the SSR sources emit different messages at different frequencies, the above fitted to this new application. We applied the technique in simulation to separate SSR replies. Results are provided at the end of the paper.

Keywords: Blind Source Separation, Time-Frequency Analysis, Secondary Radar

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1693

Authors: S. Yamini Sudha, Ashok Khanna

Abstract:

Owing to the stringent environmental legislations, CO2 capture and sequestration is one of the viable solutions to reduce the CO2 emissions from various sources. In this context, Ionic liquids (ILs) are being investigated as suitable absorption media for CO2 capture. Due to their non-evaporative, non-toxic, and non-corrosive nature, these ILs have the potential to replace the existing solvents like aqueous amine solutions for CO2 separation technologies. Thus, the present work aims at studying the important aspects such as the interactions of CO2 molecule with different anions (F-, Br-, Cl-, NO3 -, BF4 -, PF6 -, Tf2N-, and CF3SO3 -) that are commonly used in ILs through molecular modeling. In this, the minimum energy structures have been obtained using Ab initio based calculations at MP2 (Moller-Plesset perturbation) level. Results revealed various degrees of distortion of CO2 molecule (from its linearity) with the anions studied, most likely due to the Lewis acid-base interactions between CO2 and anion. Furthermore, binding energies for the anion-CO2 complexes were also calculated. The implication of anion-CO2 interactions to the solubility of CO2 in ionic liquids is also discussed.

Keywords: CO2, Ionic liquids, capture, molecular modeling, sequestration.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2724

Authors: Nuridayanti Che Khalib, Kaliyaperumal Thanigaimani, Suhana Arshad, Ibrahim Abdul Razak

Abstract:

The 1:1 cocrystal of 2-amino-4-chloro-6- methylpyrimidine (2A4C6MP) with 4-methylbenzoic acid (4MBA) (I) has been prepared by slow evaporation method in methanol, which was crystallized in monoclinic C2/c space group, Z = 8, and a = 28.431 (2) Å, b = 7.3098 (5) Å, c = 14.2622 (10) Å and β = 109.618 (3)°. The presence of unionized –COOH functional group in cocrystal I was identified both by spectral methods (1H and 13C NMR, FTIR) and X-ray diffraction structural analysis. The 2A4C6MP molecule interact with the carboxylic group of the respective 4MBA molecule through N—H⋯O and O—H⋯N hydrogen bonds, forming a cyclic hydrogen–bonded motif R2 2(8). The crystal structure was stabilized by Npyrimidine—H⋯O=C and C=O—H⋯Npyrimidine types hydrogen bonding interactions. Theoretical investigations have been computed by HF and density function (B3LYP) method with 6–311+G (d,p)basis set. The vibrational frequencies together with 1H and 13C NMR chemical shifts have been calculated on the fully optimized geometry of cocrystal I. Theoretical calculations are in good agreement with the experimental results. Solvent–free formation of this cocrystal I is confirmed by powder X-ray diffraction analysis.

Keywords: Supramolecular Cocrystal, 2-amino-4-chloro-6- methylpyrimidine, Hartree-Fock and DFT Studies, Spectroscopic Analysis.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2023

Authors: Vijay Singh, Chandan Das

Abstract:

Synthetic juice clarification was done through spiral wound ultrafiltration (UF) membrane module. Synthetic juice was clarified at two different operating conditions, such as, with and without permeates recycle at turbulent flow regime. The performance of spiral wound ultrafiltration membrane was analyzed during clarification of synthetic juice. Synthetic juice was the mixture of deionized water, sucrose and pectin molecule. The operating conditions are: feed flowrate of 10 lpm, pressure drop of 413.7 kPa and Reynolds no of 5000. Permeate sample was analyzed in terms of volume reduction factor (VRF), viscosity (Pa.s), ⁰Brix, TDS (mg/l), electrical conductivity (μS) and turbidity (NTU). It was observe that the permeate flux declined with operating time for both conditions of with and without permeate recycle due to increase of concentration polarization and increase of gel layer on membrane surface. For without permeate recycle, the membrane fouling rate was faster compared to with permeate recycle. For without permeate recycle, the VRF rose up to 5 and for with recycle permeate the VRF is 1.9. The VRF is higher due to adsorption of solute (pectin) molecule on membrane surface and resulting permeateflux declined with VRF. With permeate recycle, quality was within acceptable limit. Fouled membrane was cleaned by applying different processes (e.g., deionized water, SDS and EDTA solution). Membrane cleaning was analyzed in terms of permeability recovery.

Keywords: Synthetic juice, Spiral wound, ultrafiltration, Reynolds No, Volume reduction factor.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1856

Authors: Virupakshaiah DBM, Chandrakanth Kelmani, Rachanagouda Patil, Prasad Hegade

Abstract:

Severe acute respiratory syndrome (SARS) is a respiratory disease in humans which is caused by the SARS coronavirus. The treatment of coronavirus-associated SARS has been evolving and so far there is no consensus on an optimal regimen. The mainstream therapeutic interventions for SARS involve broad-spectrum antibiotics and supportive care, as well as antiviral agents and immunomodulatory therapy. The Protein- Ligand interaction plays a significant role in structural based drug designing. In the present work we have taken the receptor Angiotensin converting enzyme 2 and identified the drugs that are commonly used against SARS. They are Lopinavir, Ritonavir, Ribavirin, and Oseltamivir. The receptor Angiotensin converting enzyme 2 (ACE-2) was docked with above said drugs and the energy value obtained are as follows, Lopinavir (-292.3), Ritonavir (-325.6), Oseltamivir (- 229.1), Ribavirin (-208.8). Depending on the least energy value we have chosen the best two drugs out of the four conventional drugs. We tried to improve the binding efficiency and steric compatibility of the two drugs namely Ritonavir and Lopinavir. Several modifications were made to the probable functional groups (phenylic, ketonic groups in case of Ritonavir and carboxylic groups in case of Lopinavir respectively) which were interacting with the receptor molecule. Analogs were prepared by Marvin Sketch software and were docked using HEX docking software. Lopinavir analog 8 and Ritonavir analog 11 were detected with significant energy values and are probable lead molecule. It infers that some of the modified drugs are better than the original drugs. Further work can be carried out to improve the steric compatibility of the drug based upon the work done above for a more energy efficient binding of the drugs to the receptor.

Keywords: Protein data bank, Rasmol, Marvin sketch, Hexdocking.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2260

Authors: Behnoush Zare, Mojdeh Akhavan, Ahmad Reza Dehpour

Abstract:

In this study we investigate the insertion of pioglitazone, a Thiazolidinedione, into the two different sizes of Carbon nanotub. It was shown that the insertion of pioglitazone into the carbon nanotube in a water solute environment could be related to the diameter of the nanotube and in the flow of the waters via hydrophilic interactions. This encapsulated drug-carbon nanotube molecule can be further applicable in other investigations in target therapy with these agents regarding to reduce their potential toxic effects.

Keywords: Carbon Nanotube, MD Simulation, Thiazolidinedions

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1827

Authors: Nadia El Alami El Hassani, Soukaina Motia, Benachir Bouchikhi, Nezha El Bari

Abstract:

Doxycycline (DXy) is a cycline antibiotic, most frequently prescribed to treat bacterial infections in veterinary medicine. However, its broad antimicrobial activity and low cost, lead to an intensive use, which can seriously affect human health. Therefore, its spread in the food products has to be monitored. The scope of this work was to synthetize a sensitive and very selective molecularly imprinted polymer (MIP) for DXy detection in honey samples. Firstly, the synthesis of this biosensor was performed by casting a layer of carboxylate polyvinyl chloride (PVC-COOH) on the working surface of a gold screen-printed electrode (Au-SPE) in order to bind covalently the analyte under mild conditions. Secondly, DXy as a template molecule was bounded to the activated carboxylic groups, and the formation of MIP was performed by a biocompatible polymer by the mean of polyacrylamide matrix. Then, DXy was detected by measurements of differential pulse voltammetry (DPV). A non-imprinted polymer (NIP) prepared in the same conditions and without the use of template molecule was also performed. We have noticed that the elaborated biosensor exhibits a high sensitivity and a linear behavior between the regenerated current and the logarithmic concentrations of DXy from 0.1 pg.mL⁻¹ to 1000 pg.mL⁻¹. This technic was successfully applied to determine DXy residues in honey samples with a limit of detection (LOD) of 0.1 pg.mL⁻¹ and an excellent selectivity when compared to the results of oxytetracycline (OXy) as analogous interfering compound. The proposed method is cheap, sensitive, selective, simple, and is applied successfully to detect DXy in honey with the recoveries of 87% and 95%. Considering these advantages, this system provides a further perspective for food quality control in industrial fields.

Keywords: Electrochemical sensor, molecular imprinted polymer, doxycycline, food control.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1174

Authors: S. Behnia, S. Fathizadeh

Abstract:

Conductivity properties of DNA molecule is investigated in a simple, but chemically specific approach that is intimately related to the Su-Schrieffer-Heeger (SSH) model. This model is a tight-binding linear nanoscale chain. We have tried to study the electrical current flowing in DNA and investigated the characteristic I-V diagram. As a result, It is shown that there are the (quasi-) ohmic areas in I-V diagram. On the other hand, the regions with a negative differential resistance (NDR) are detectable in diagram.

Keywords: Charge transfer in DNA, Chaos theory, Molecular electronics, Negative Differential resistance.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1844

Authors: Sanaz Gharehzadeh Shirazi, Subira Gharehzadeh Shirazi, Fariba Jafari

Abstract:

The present article comprises a theoretical study of structures Performat radical (HCO3) with H2O molecule. We make use of ab initio quantum chemical methods. Unrestricted Hartee-Fock (UHF) with the basis set6-311+g(2df,2p) and density functional theory (B3LYP) with the basis set 6-311+g(2df,2p) and also we done atoms in molecules (AIM) theory for them. We have found four stable geometries the PerformatRadical(HCO3) with H2O.

Keywords: Hydrogen binding, Performat Radical, Water, Gaussian, Atoms in molecules (AIM) theory

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1445

Authors: Özlen Altun, Zeliha Yoruç

Abstract:

In the present study, the reactions involving 4-bromo-2,6-bis-hydroxymethyl-phenol (BBHMP) and nicotinamide (NA) in the presence of Pd(II) ions were investigated. Optimum conditions for the reactions were established as pH = 7 and λ = 450 nm. According to absorbance measurements, the molar ratio of BBHMP: NA: Pd²⁺ was found to be 1: 2: 2. As a result of physicochemical, spectrophotometric and thermal analyses, the reactions of BBHMP and NA with Pd(II) are complexation reactions and one molecule of BBHMP and two molecules of NA react with two molecules of the Pd(II) ion.

Keywords: Nicotinamide, 4-bromo-2, 6-bis-hydroxymethyl-phenol, Pd(II), spectral analysis, synthesis.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 729

Authors: Jiraporn Rojtinnakorn

Abstract:

ICAM-2 (intercellular adhesion molecule 2) or CD102 (Cluster of Differentiation 102) is type I transmembrane glycoproteins, composing 2-9 immunoglobulin-like C2-type domains. ICAM-2 plays the particular role in immune response and cell surveillance. It is concerned in innate and specific immunity, cell survival signal, apoptosis, and anticancer. EST clone of ICAM-2, from P. gigas blood cell EST libraries, showed high identity to human ICAM-2 (92%) with conserve region of ICAM N-terminal domain and part of Ig superfamily. Gene and protein of ICAM-2 has been founded in mammals. This is the first report of ICAM-2 in fish

Keywords: ICAM-2, CD102, Pangasianodon gigas, antitumor.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1870

Authors: R. C. Ferreira, H. H. C. De Lima, A. A. Cândido, O. M. Couto Junior, P. A. Arroyo, K. Q De Carvalho, G. F. Gauze, M. A. S. D. Barros

Abstract:

Removal of the widespread used drug paracetamol from water was investigated using activated carbon originated from dende coconut mesocarp and babassu coconut mesocarp. Kinetic and equilibrium data were obtained at different values of pH. Both activated carbons showed high efficiency when pH ≤ pHPZC as the carbonil group of paracetamol molecule are adsorbed due to positively charged carbon surface. Microporosity also played an important role in such process. Pseudo-second order model was better adjusted to the kinetic results. Equilibrium data may be represented by Langmuir equation.

Keywords: Adsorption, activated carbon, babassu, dende.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 3198

Authors: Kazutoshi Shishido, Sanehiro Muromachi, Ryo Ohmura

Abstract:

This paper reports the three-phase (gas + liquid + hydrate) equilibrium pressure versus temperature data for a (O3 + O2 + CO2 + H2O) system for developing the hydrate-based technology to preserve ozone, a chemically unstable substance, for various industrial, medical and consumer uses. These data cover the temperature range from 272 K to 277 K, corresponding to pressures from 1.6 MPa to 3.1 MPa, for each of the three different (O3 + O2)-to-CO2 or O2-to-CO2 molar ratios in the gas phase, which are approximately 4 : 6, 5 : 5, respectively. The mole fraction of ozone in the gas phase was ~0.03 , which are the densest ozone fraction to artificially form O3 containing hydrate ever reported in the literature. Based on these data, the formation of hydrate containing high-concentration ozone, as high as 1 mass %, will be expected.

Keywords: Clathrate hydrate, Ozone, Molecule storage, Sterilization.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1508

Authors: H. Elsawy, A. Jeltsch

Abstract:

EcoDam is an adenine-N6 DNA methyltransferase that methylates the GATC sites in the Escherichia coli genome. DNA-adenine methylation is not present in higher eukaryotes including humans. These observations raise the possibility that dam inhibitors may be used as anti-microbial agents. Polyphosphate (Poly(P)) is an important metabolite and signaling molecule in prokaryotes and eukaryotes. Here, by using gel retardation experiments to investigate the competition of DNA binding by EcoDam in the presence of polyphosphate, we found that Poly (P) strongly interferes with DNA binding by EcoDam, while same concentration of monophosphate does not. In addition, we demonstrated that Poly (P) binding inhibits the activity of EcoDam and our results suggest that Poly (P) led to strong inhibition of the EcoDam catalytic activity, while monophosphate had only moderate effect.

Keywords: Antibacterial drugs, EcoDam inhibitors, Polyphosphate.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2563

Authors: Kozak K, M. Kozak, K. Stapor

Abstract:

The k-nearest neighbors (knn) is a simple but effective method of classification. In this paper we present an extended version of this technique for chemical compounds used in High Throughput Screening, where the distances of the nearest neighbors can be taken into account. Our algorithm uses kernel weight functions as guidance for the process of defining activity in screening data. Proposed kernel weight function aims to combine properties of graphical structure and molecule descriptors of screening compounds. We apply the modified knn method on several experimental data from biological screens. The experimental results confirm the effectiveness of the proposed method.

Keywords: biological screening, kernel methods, KNN, QSAR

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2274

Authors: Khachatur V. Nerkararyan, Sergey I. Bozhevolnyi

Abstract:

We investigate relaxation dynamics of a quantum dipole emitter (QDE), e.g., a molecule or quantum dot, located near a metal nanoparticle (MNP) exhibiting a dipolar localized surface plasmon (LSP) resonance at the frequency of the QDE radiative transition. It is shown that under the condition of the QDE-MNP characteristic relaxation time being much shorter than that of the QDE in free-space but much longer than the LSP lifetime. It is also shown that energy dissipation in the QDE-MNP system is relatively weak with the probability of the photon emission being about 0.75, a number which, rather surprisingly, does not explicitly depend on the metal absorption characteristics. The degree of entanglement measured by the concurrency takes the maximum value, while the distances between the QDEs and metal ball approximately are equal.

Keywords: Metal nanoparticle, Localized surface plasmon, Quantum dipole emitter, Relaxation dynamics.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2348

Authors: Patrick Maier, Marcus Tönnis, Gudrun Klinker

Abstract:

Spatial understanding and the understanding of dynamic change in the spatial structure of molecules during a reaction is essential for designing new molecules. Knowing the physical processes in the reactions helps to speed up the designing process. To support the designer with the correct representation of the designed molecule as well as showing the dynamic behavior of the whole reacting system is the goal of our application. Our system shows the spatial deformation of the molecules at every time interval by minimizing the energy level of the molecules. The position and orientation of the molecules can be intuitively controlled by manipulating objects of the real world using Augmented Reality techniques. Our approach has the potential to speed up the design of new molecules and help students to understand the chemical processes better.

Keywords: Augmented Augmented Chemical Reactions, Augmented Reality, chemistry, education.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1778

Authors: Sanwu Wang, Hongli Dang, Wenhua Xue, Darwin Shields, Xin Liu, Friederike C. Jentoft, Daniel E. Resasco

Abstract:

The bonding configuration and the heat of adsorption of a furfural molecule on the Pd(111) surface were determined by ab initio density-functional-theory calculations. The dynamics of pure liquid water, the liquid-solid interface formed by liquid water and the Pd(111) surface, as well as furfural at the water-Pd interface, were investigated by ab initio molecular dynamics simulations at finite temperatures. Calculations and simulations suggest that the bonding configurations at the water-Pd interface promote decarbonylation of furfural.

Keywords: Ab initio molecular dynamics simulations, bio-fuels, density functional theory, liquid-solid interfaces.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2237

Authors: Yasuyuki Konishi, Masayoshi Kobayashi

Abstract:

Six parameters, the effective diffusivity (De), activation energy of De, pre-exponential factor of De, amount (ASOW) of self-organized water species, and amplitude (α) of the forced oscillation of the molecular mobility (1/tC) derived from the forced cyclic temperature change operation, were characterized by using six typical foods, squid, sardines, scallops, salmon, beef, and pork, as a function of the correlation time (tC) of the water molecule-s proton retained in the foods. Each of the six parameters was clearly divided into the water species A1 and A2 at a specified value of tC =10-8s (=CtC), indicating an anomalous change in the physicochemical nature of the water species at the CtC. The forced oscillation of 1/tC clearly demonstrated a characteristic mode depending on the food shown as a three dimensional map associated with 1/tC, the amount of self-organized water, and tC.

Keywords: molecular mobility, self-organization, hysteresis, water species A1 and A2, forced cyclic temperature change operation (FCTCO)

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1402

Authors: N. Das, N. Samanta, L. Pandey, C. Roy Chaudhuri

Abstract:

Early diagnosis of infection like Hep-B virus in blood is important for low cost medical treatment. For this purpose, it is desirable to develop a point of care device which should be able to detect trace quantities of the target molecule in blood. In this paper, we report a nanoporous silicon oxide sensor which is capable of detecting down to 1fM concentration of Hep-B surface antigen in blood without the requirement of any centrifuge or pre-concentration. This has been made possible by the presence of resonant peak in the sensitivity characteristics. This peak is observed to be dependent only on the concentration of the specific antigen and not on the interfering species in blood serum. The occurrence of opposite impedance change within the pores and at the bottom of the pore is responsible for this effect. An electronic interface has also been designed to provide a display of the virus concentration.

Keywords: Impedance spectroscopy, Ultrasensitive detection in blood, Peak frequency, Electronic interface.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2693

Authors: Baharak Khoshkholgh-Sima, Soroush Sardari, Jalal Izadi Mobarakeh, Ramezan Ali Khavari-Nejad

Abstract:

There is an urgent need to develop novel Mycobacterium tuberculosis (Mtb) drugs that are active against drug resistant bacteria but, more importantly, kill persistent bacteria. Our study structured based on integrated analysis of metabolic pathways, small molecule screening and similarity Search in PubChem Database. Metabolic analysis approaches based on Unified weighted used for potent target selection. Our results suggest that pantothenate synthetase (panC) and and 3-methyl-2-oxobutanoate hydroxymethyl transferase (panB) as a appropriate drug targets. In our study, we used pantothenate synthetase because of existence inhibitors. We have reported the discovery of new antitubercular compounds through ligand based approaches using computational tools.

Keywords: In Silico, Ligand-based Virtual Screening, Metabolic Pathways, Mycobacterium tuberculosis

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 2080

Authors: Yulia Irnidayanti, Win Darmanto, Agus Abadi

Abstract:

research goal was to determine the expression levels cDNA of brain embrio at gestation days 10 (GD-10). The Electroforesis DNA results showed that GAPDH, Fibronectin1, Ncam1, Tenascin, Vimentin, Neurofilament heavy, Neurofilament medium and Neurofilament low were 447 bp, 462 bp, 293 bp. 416 bp, 327 bp, 301 bp, 398 bp and 289 bp. Result of real-time RT-PCR on brain Embryo at gestation days 10 showed that the expression of copy gen Fibronectin 36 copies, Ncam 21,708 copies; Tenascin 24,505 copies; Vimentin 538,554 copies; Neurofilament heavy 2,419 copies; Neurofilament medium 92,928 copies; Neurofilament low 125,809 copies. Vimentin expressed gene copies is very high compared with other gene copies. This condition are caused by Vimentin, that contribute to proliferate of brain development. The vimentin role to cell proliferation of brain.

Keywords: GAPDH, Fibronectin, Ncam, Tenascin, vimentin, Neurofilamen heavy, Neurofilament medium, Neurofilamen low.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 1813

Authors: S. Totong, P. Daorattanachai, N. Laosiripojana

Abstract:

Lignin depolymerization into phenolic-based chemicals is an interesting process for utilizing and upgrading a benefit and value of lignin. In this study, the depolymerization reaction was performed to convert alkaline lignin into smaller molecule compounds. Fumed SiO₂ was used as a catalyst to improve catalytic activity in lignin decomposition. The important parameters in depolymerization process (i.e., reaction temperature, reaction time, etc.) were also investigated. In addition, gas chromatography with mass spectrometry (GC-MS), flame-ironized detector (GC-FID), and Fourier transform infrared spectroscopy (FT-IR) were used to analyze and characterize the lignin products. It was found that fumed SiO₂ catalyst led the good catalytic activity in lignin depolymerization. The main products from catalytic depolymerization were guaiacol, syringol, vanillin, and phenols. Additionally, metal supported on fumed SiO₂ such as Cu/SiO₂ and Ni/SiO₂ increased the catalyst activity in terms of phenolic products yield.

Keywords: Alkaline lignin, catalytic, depolymerization, fumed SiO2, phenolic-based chemicals.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 863

Authors: Khaoula Hidouri, Ali Benhmidene, Bechir Chouachi, Dhananjay R. Mishra, Ammar Houas

Abstract:

Activated carbon DSAC36-24 iy is adsorbent materials, characterized by a specific surface area of 548.13 m²g⁻¹. Their manufacture uses the natural raw materials like the nucleus of dates. In this study the treatment is done in two stages: A chemical treatment by H₃PO₄ followed by a physical treatment under nitrogen for 1 hour then under stream of CO₂ for 24 hours. A characterization of the various parameters was determined such as the measurement of the specific surface area, determination of pHPZC, bulk density, iodine value. The study of the adsorption of organic molecules (hydroquinone, paranitrophenol, 2,4-dinitrophenol, 2,4,6-trinitrophenol) indicates that the adsorption phenomena are essentially due to the van der Waals interaction. In the case of organic molecules carrying the polar substituents, the existence of hydrogen bonds is also proved by the donor-acceptor forces. The study of the pH effect was done with modeling by different models (Langmuir, Freundlich, Langmuir-Freundlich, Redlich-Peterson), a kinetic treatment is also followed by the application of Lagergren, Weber, Macky.

Keywords: DSAC36-24, organic molecule, adsoprtion ishoterms, adsorption kinetics.

Procedia APA BibTeX Chicago EndNote Harvard JSON MLA RIS XML ISO 690 PDF Downloads 894