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PROCESSES IN ISOTOPES AND MOLECULES (PIM 2011) Date: 29 September–1 October 2011 Location: Cluj Napoca, Romania ISBN: 978-0-7354-1005-3 Editor(s): Mihaela D. Lazar

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Preface: Processes in Isotopes and Molecules (PIM 2011)

Mihaela D. Lazar

AIP Conf. Proc. 1425, pp. 1-1; doi:http://dx.doi.org/10.1063/1.3681952 (1 page)

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Solvent effect on the anharmonic vibrational frequencies in guanine-cytosine base pair

A. Bende and C. M. Muntean

AIP Conf. Proc. 1425, pp. 5-8; doi:http://dx.doi.org/10.1063/1.3681953 (4 pages)

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We present an ab initio study of the vibrational properties of cytosine and guanine in the Watson-Crick and Hoogsteen base pair configurations. The results are obtained by considering the DFT method together with the Polarizable Continuum Model (PCM) using PBE and B3PW91 exchange-correlation functionals and triple-ζ valence basis set. We investigate the importance of anharmonic corrections for the vibrational modes taking into account the solvent effect of the water environment. In particular, the unusual anharmonic effect of the H+ vibration in the case of the Hoogsteen base pair configuration is discussed.

A solid form of ambazone with lactic acid

Gh. Borodi, M. Muresan-Pop, I. Kacsó, and I. Bratu

AIP Conf. Proc. 1425, pp. 9-12; doi:http://dx.doi.org/10.1063/1.3681954 (4 pages)

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In recent years, much research has been carried out on the preparation of pharmaceutical solid forms due to their improved physical-chemical parameters such as solubility, dissolution rate of the drug, chemical stability, melting point and hygroscopic parameter. The aim of this study was to obtain and to investigate the structural properties of the ambazone (AMB) with lactic acid (LA) solid form. The solid form was obtained starting from the mixture of ambazone with lactic acid (1:1), by grinding method at constant temperature. The obtained compound was investigated via X-ray powder diffraction (PXRD), thermal analysis (DSC, TG-DTA) and infrared (FTIR) spectroscopy. The difference between the patterns of AMB•LA and of the starting compounds evidenced a new compound. Using X-ray powder diffraction method, by indexing procedure the unit cell and the lattice parameters were determined. Thermal and FTIR measurements on the pure compounds and on the (1:1) ground mixture of AMB with LA confirm the new salt form formation.

Self-consistent measurement of all thermal parameters of a liquid by FPPE-TWRC technique

D. Dadarlat and M. N. Pop

AIP Conf. Proc. 1425, pp. 13-16; doi:http://dx.doi.org/10.1063/1.3681955 (4 pages)

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The front photopyroelectric (FPPE) configuration, together with the thermal-wave resonator cavity (TWRC) method was applied in order to measure both thermal effusivity and diffusivity of liquids. The methodology is based on a 4-layer detection cell (pyroelectric sensor, coupling fluid, solid separator and liquid backing) in which the investigated liquid is inserted successively in backing and in coupling fluid's position, respectively. In such a way the FPPE-TWRC method becomes self-consistent; all static and dynamic thermal parameters can be derived with the same technique (two of them are directly measured and the remaining two calculated). The suitability of the method was demonstrated with investigations on several liquids as: ethylene glycol, glycerine, silicon and mineral oils.

Chitosan-based nanocarriers for antimalarials

Simina Dreve, Iren Kacso, Adriana Popa, Oana Raita, A. Bende, Gh. Borodi, and I. Bratu

AIP Conf. Proc. 1425, pp. 17-21; doi:http://dx.doi.org/10.1063/1.3681956 (5 pages)

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The objective of this research was to synthesize and characterize chitosan-based liquid and solid materials with unique absorptive and mechanical properties as carriers for quinine - one of the most used antimalarial drug. The use of chitosan (CTS) as base in polyelectrolyte complex systems, to prepare solid release systems as sponges is presented. The preparation by double emulsification of CTS hydrogels carrying quinine as anti-malarial drug is reported. The concentration of quinine in the CTS hydrogel was 0.08 mmol. Chitosan - drug loaded hydrogel was used to generate solid sponges by freeze-drying at −610°C and 0.09 atm. Structural investigations of the solid formulations were done by Fourier-transformed infrared spectroscopy (FTIR), ultraviolet-visible spectroscopy (UV-VIS), spectrofluorimetry, differential scanning calorimetry (DSC) and X-ray diffractometry. The results indicated that the drug molecule is forming temporary chelates in CTS hydrogels and sponges. Electron paramagnetic resonance (EPR) demonstrates the presence of free radicals in a wide range and the antioxidant activity for chitosan - drug supramolecular cross-linked assemblies.

DFT study of cysteine adsorbtion on gold defect surfaces

Luiza Buimaga-Iarinca and Nicoleta Tosa

AIP Conf. Proc. 1425, pp. 22-25; doi:http://dx.doi.org/10.1063/1.3681957 (4 pages)

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The controlled self-assembly of functional molecular species on well defined surfaces is a promising approach toward the design of nanoscale architectures. By using this methodology, regular low-dimensional systems such as supramolecular clusters, chains, or nanoporous arrays can be fabricated. Small biological molecules such as amino acids represent an important class of building blocks that are of interest for molecular architecture on surfaces because they inherently qualify for molecular recognition and self-assembly. The interaction between amino acids and solid surfaces is decisive for the development of bioanalytical devices or biocompatible materials as well as for a fundamental understanding of protein-surface bonding. Their practical implementation often involves surface structural defects. We investigated the adsorbtion mechanism of the cysteine on Au(111) defect surfaces by means of crystal orbital overlap population (COOP) analysis and also the dependence of the COOP curves on the type of surface defects.

Determination of optical constants of polymethyl methacrylate films from IR reflection-absorption spectra

Simion Jitian and Ioan Bratu

AIP Conf. Proc. 1425, pp. 26-29; doi:http://dx.doi.org/10.1063/1.3681958 (4 pages)

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The transmittance values measured in IR reflection-absorption (RA) spectra were used to determine the optical constants of dielectric films laid on solid substrates. In order to obtain the optical constants of polymethyl methacrylate films laid on steel we used dispersion analysis. In this case, the optical constants are obtained from IR spectrum recorded at a single incidence angle. The shifts of absorption bands in reflectance-absorption spectra towards higher frequencies compared with absorption bands in transmission spectra were observed. Such effects are of importance, for example, in understanding the chemical and structural nature of thin films by interpretation of spectral shifts relative to bulk transmission bands.

Preparation and characterization of ambazone salt with nicotinic acid

I. Kacsó, M. Muresan-Pop, Gh. Borodi, and I. Bratu

AIP Conf. Proc. 1425, pp. 30-34; doi:http://dx.doi.org/10.1063/1.3681959 (5 pages)

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Salt formation is a good method of increasing solubility, dissolution rate and consequently the bioavailability of poor soluble acidic or basic drugs. The aim of this study was to obtain and to investigate the structural properties of the compound that was obtained by solvent drop grinding method at room temperature starting from the 1:1 molar ratios of ambazone (AMB) and nicotinic acid (NA). The obtained compound (AMB•NA) was investigated by thermal analysis (DSC, TG-DTA), X-ray powder diffraction (PXRD) and infrared spectroscopy (FTIR). The difference between the patterns of AMB•NA and of the starting compounds evidenced the formation of a salt. Using X-ray powder diffraction data, the lattice parameters were determined. The thermal and FTIR measurements on the pure compounds and on the (1:1) grinding mixture of AMB with NA confirm the salt formation.

Preparation and characterization of urea-oxalic acid solid form

Oana Onija, Gh. Borodi, Irina Kacso, M. N. Pop, D. Dadarlat, I. Bratu, and N. Jumate

AIP Conf. Proc. 1425, pp. 35-38; doi:http://dx.doi.org/10.1063/1.3681960 (4 pages)

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The selective production of crystalline polymorphs is an outstanding problem in solid-state chemistry. In this study, the preparation of a new urea solid form is based on pure urea and oxalic acid (1:1), by grinding the components at room temperature. The resulted compound was investigated by X-ray powder diffraction (PXRD), thermal analysis (DSC, PPE) and infrared (FTIR) spectroscopy. The difference between the PXRD patterns of urea-oxalic acid and of the starting components evidenced a new compound. Using X-ray powder diffraction method, the lattice parameters were determined. Some thermal properties of the obtained compound were also investigated by the previous mentioned calorimetric techniques.

Solid form of indapamide recrystallized from acetonitrile/diethyl ether solvent mixture

Lucia M. Rus, Irina Kacso, Gheorghe Borodi, Mihaela Aluas, Ioan Tomuta, Cristina Iuga, Simion Simon, Ioan Bratu, and Marius Bojita

AIP Conf. Proc. 1425, pp. 39-42; doi:http://dx.doi.org/10.1063/1.3681961 (4 pages)

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Indapamide (IDP) is a non-thiazide sulphonamide diuretic drug generally used for the treatment of essential hypertension. The aim of this work was to obtain and to characterize new solid forms of IDP. In this respect, the recrystallization of IDP from different solvent or solvent mixtures was carried out. Thermoanalytical techniques (differential scanning calorimetry (DSC) and thermogravimetry (TG)), X-ray powder diffraction (XRPD), Fourier transform infrared spectroscopy (FTIR), solid state nuclear magnetic resonance (NMR) spectroscopy and scanning electron microscopy (SEM) were used for structural characterization of the new obtained solid forms. Based on the results of these techniques we can conclude that IDP recrystallized from acetonitrile+ diethyl ether solvent mixture presents a different structure and physical properties as compared with the starting IDP.

Determination of some volatile compounds in alcoholic beverage by headspace solid-phase microextraction gas chromatography – mass spectrometry

G. Schmutzer, V. Avram, I. Feher, L. David, and Z. Moldovan

AIP Conf. Proc. 1425, pp. 43-46; doi:http://dx.doi.org/10.1063/1.3681962 (4 pages)

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The volatile composition of alcoholic beverage was studied by headspace solid-phase microextraction (HSSPME) method and gas chromatography – mass spectrometry (GC-MS). Some volatile compounds, such as alcohols, esters, terpenes and other are mainly responsible for the flavor of fortified wines and their amounts specify the quality of the alcoholic beverages. From this perspective it is interesting to develop a rapid, selective and sensitive analytical method suitable for simultaneous quantification of the main molecules being responsible for the organoleptic characteristic of alcoholic beverages. Vermouth fortified drink was analyzed in order to characterize the volatile profile. Using the HS-SPME/GC-MS a number of twenty-six volatile compounds from a commercial market alcoholic beverage were identified. The most abundant compounds were m-thymol, o-thymol and eugenol, alongside of the ethyl ester compounds.

Determination of flavonoids in Triticum aestivum L. treated with ampicillin

M. L. Soran, O. Opriş, F. Copaciu, and C. Varodi

AIP Conf. Proc. 1425, pp. 47-49; doi:http://dx.doi.org/10.1063/1.3681963 (3 pages)

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Pharmaceutical residues in the environment, and their potential toxic effects, have been recognized as one of the emerging research area in the environmental chemistry. Antibiotics can reach plants from treated soil or due to irrigation. The flavonoids extraction from Triticum aestivum L. treated with ampicillin and separation of flavonoids are presented in this study. There were used classical and modern extraction techniques (maceration, microwave assisted solvents, etc). The efficiency of extraction process was spectrophotometricaly evaluated by determining the total flavonoids content and by HPTLC on silica gel plates using the mixture: carbon tetrachloride - acetone - formic acid (35:11:3, v/v) as mobile phase. The developed plates were inspected both in ultraviolet and visible after visualization with NTS reagent (diphenylboryloxyethylamin). The chromatographic plates were compared in respect to determine the changes in extract composition due to the different extraction techniques. Depending on the concentration of ampicillin administered to plants, comparative studies on flavonoids content were performed.

Extraction and identification of flavonoids from parsley extracts by HPLC analysis

M. Stan, M. L. Soran, C. Varodi, and I. Lung

AIP Conf. Proc. 1425, pp. 50-52; doi:http://dx.doi.org/10.1063/1.3681964 (3 pages)

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Flavonoids are phenolic compounds isolated from a wide variety of plants, and are valuable for their multiple properties, including antioxidant and antimicrobial activities. In the present work, parsley (Petroselinum crispum L.) extracts were obtained by three different extraction techniques: maceration, ultrasonic-assisted and microwave-assisted solvent extractions. The extractions were performed with ethanol-water mixtures in various ratios. From these extracts, flavonoids like the flavones apigenin and luteolin, and the flavonols quercetin and kaempferol were identified using an HPLC Shimadzu apparatus equipped with PDA and MS detectors. The separation method involved a gradient step. The mobile phase consisted of two solvents: acetonitrile and distilled water with 0.1% formic acid. The separation was performed on a RP-C18 column.

Analysis of flavor compounds by GC/MS after liquid-liquid extraction from fruit juices

F. D. Tuşa, Z. Moldovan, G. Schmutzer, D. A. Magdaş, A. Dehelean, and M. Vlassa

AIP Conf. Proc. 1425, pp. 53-57; doi:http://dx.doi.org/10.1063/1.3681965 (5 pages)

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In this work we describe a rapid method for analysis of volatile profiles of several commercial fruit juices using GC/MS instrument after liquid-liquid extraction. Volatile flavor compounds have been identified based on mass spectrum obtained in EI mode. This method allows to analyses a wide range of flavor compounds (esters, aldehydes, alcohols, terpenoids) the procedure was rapid, simple and inexpensive. Moreover, by means of volatile compounds it could be possible to distinguish between juices of organic and conventional production and those with flavorings addition. More of 20 compounds were identified and quantified as relative chromatogram area taken on larges ion in mass spectrum.
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Investigation of heat and mass transfer process in metal hydride hydrogen storage reactors, suitable for a solar powered water pump system

I. Coldea, G. Popeneciu, D. Lupu, I. Misan, G. Blanita, and O. Ardelean

AIP Conf. Proc. 1425, pp. 61-64; doi:http://dx.doi.org/10.1063/1.3681966 (4 pages)

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The paper analyzes heat and mass transfer process in metal hydride hydrogen storage systems as key element in the development of a solar powered pump system. Hydrogen storage and compression performance of the developed reactors are investigated according to the type of metal alloys, the metal hydride bed parameters and system operating conditions. To reach the desired goal, some metal hydride from groups AB5 and AB2 were synthesized and characterized using elements substitution for tailoring their properties: reversible hydrogen absorption capacity between the hydrogen absorption and desorption pressures at equilibrium at small temperature differences. For the designed hydrogen storage reactors, a new technical solution which combines the effective increase of the thermal conductivity of MH bed and good permeability to hydrogen gas circulation, was implemented and tested. The results permitted us to develop a heat engine with metal hydride, the main element of the functional model of a heat operated metal hydride based water pumping system using solar energy. This is a free energy system able to deliver water, at a convenience flow and pressure, in remote places without conventional energy access.

Spectroscopic studies of copper ions doped in tellurate glasses obtained by sol - gel method

A. Dehelean, S. Rada, V. Danciu, E. Culea, M. Stan, A. Popa, and O. Raita

AIP Conf. Proc. 1425, pp. 65-68; doi:http://dx.doi.org/10.1063/1.3681968 (4 pages)

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The preparation of copper nitrate doped tellurate glasses by sol- gel method and spectroscopic studies of this tellurate system are reported. FTIR spectroscopy results show that this glass consists of [TeO6], [TeO4] and [TeO3] structural units and indicate that six- coordinated tellurium (VI) in [TeO6] units were partially changed to fourcoordinated tellurium (IV) in [TeO4] units during the doping with Cu(NO3)2. EPR spectra of the studied glasses were obtained due to the presence of Cu2+ paramagnetic ions and reveal the local order in matrix, the distribution and valence state of cooper ions. Thus, the EPR spectra show a partially resolved parallel hyperfine structure and no resolved perpendicular structure. The EPR spectra could be a superposition of two signals, one due to isolated Cu2+ ions in axial neighborhood, and the other due to the presence of magnetically coupled Cu2+ species.

Application of green IT for physics data processing at INCDTIM

Felix Farcas, Radu Trusca, Stefan Albert, Izabella Szabo, and Gabriel Popeneciu

AIP Conf. Proc. 1425, pp. 69-72; doi:http://dx.doi.org/10.1063/1.3681969 (4 pages)

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Green IT is the next generation technology used in all datacenter around the world. Its benefit is of economic and financial interest. The new technologies are energy efficient, reduce cost and avoid potential disruptions to the existing infrastructure. The most important problem appears at the cooling systems which are the most important in the functionality of a datacenter. Green IT used in Grid Network will benefit the environment and is the next phase in computer infrastructure that will fundamentally change the way we think about and use computing power. At the National Institute for Research and Development of Isotopic and Molecular Technologies Cluj-Napoca (INCDTIM) we have implemented such kind of technology and its support helped us in processing multiple data in different domains, which brought INCDTIM on the major Grid domain with the RO-14-ITIM Grid site. In this paper we present benefits that the new technology brought us and the result obtained in the last year after the implementation of the new green technology.

H2-SCR at low temperatures on noble metal supported catalysts

Maria Mihet, Mihaela Diana Lazar, V. Almasan, and V. Mirel

AIP Conf. Proc. 1425, pp. 73-76; doi:http://dx.doi.org/10.1063/1.3681970 (4 pages)

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The selective catalytic reduction of NO using hydrogen as reducing agent (H2-SCR) is investigated on alumina supported noble metal catalysts at low temperatures (<350°C). Three noble metal supported catalysts (Pt/Al2O3, Pd/Al2O3, and Rh/Al2O3 with 1 wt.% metal loading), prepared by the incipient wetness impregnation method, were characterized by N2 adsorption-desorption at −196°C, NO-TPD, and H2-TPD. Catalytic activity tests of the investigated noble metal catalysts were performed under plug flow conditions, using a feed stream of 0.5% NO, 0.60% H2 and Ar as balance gas, at temperatures below 350°C, and a GHSV of 4500 h−1. Pt/Al2O3 and Pd/Al2O3 proved to be the most active catalysts for H2-SCR in terms of NO conversion, while the Pd catalyst showed the best N2 selectivity and N2 yield. NO conversion > 95% and N2 selectivity above 80% were obtained for each catalyst at 200°C.

Acoustic noise and pneumatic wave vortices energy harvesting on highways

S. Pogacian, A. Bot, and D. Zotoiu

AIP Conf. Proc. 1425, pp. 77-80; doi:http://dx.doi.org/10.1063/1.3681971 (4 pages)

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This paper is aimed to present the structure and the principle of a energy harvesting system that uses the air movement emanated from passing traffic to produce and accumulate electrical energy. Each of the system's elements consists of a inertial mass panel which oscillate when driving cars pass. The panel is attached to a linear electromagnetic mini generator (or/and some piezo electric micro generators) and at the time of passing, it produces energy which is store it in a supercapacitor or in a rechargeable battery. The concept can be applied to busy roads, and to high-frequented rail networks and it can work with street and road lighting, information panels and monitoring devices.

A miniaturized stirrer for low viscosity fluids based on a rotating magnetic field generated by solenoids

M. N. Pop

AIP Conf. Proc. 1425, pp. 81-84; doi:http://dx.doi.org/10.1063/1.3681972 (4 pages)

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A method of obtaining the spatially variable magnetic field for low viscosity liquid stirring, using a three pole magnetic system, has been implemented. The three pole electromagnetic system has the largest packing arrangement of coils - possible for cylindrical shaped coil structures. The electromagnets' currents are controlled using a field – programmable – gate – array development board (FPGA) and a system of optical sensors. A magnetic piece is spun by the rotating magnetic field. The behavior of the spinning motion as a function of the driving command signal frequency has been evaluated for various liquid viscosities.

Measurements of the liquids dielectric properties changes with temperature for microwaves power processing optimization

E. Surducan, V. Surducan, and C. Neamtu

AIP Conf. Proc. 1425, pp. 85-88; doi:http://dx.doi.org/10.1063/1.3681973 (4 pages)

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Relative permittivity and dielectric loss are the most significant dielectric parameters for the materials used in microwaves applications. These values are dependent of the material's temperature and the frequency of the microwaves field. In the microwaves power thermal processing it is important to know how the dielectric properties change with temperature, in order to better adapt the microwave generator with the reactor chamber. This paper presents experimental studies for dielectric properties of water in the temperature range of 1°C to 90°C. The measurements were performed with specific microwaves equipment, using the reflection method, in the 100 MHz-20 GHz frequency range. Using measured permittivity values, the water probe impedance can be calculated for the whole temperature range. The mismatch adapting of the reactor (filled with the water probe) and the microwaves generator behaviour can be then evaluated.

Microwave generator for scientific and medical applications

V. Surducan, E. Surducan, R. Ciupa, and C. Neamtu

AIP Conf. Proc. 1425, pp. 89-92; doi:http://dx.doi.org/10.1063/1.3681974 (4 pages)

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Nowadays power microwave radiation is widely used in medical applications as hyperthermia, diathermy or ablation and for scientific applications such as plasma generation, digestion, or as a catalyst in green chemistry. Nevertheless, designing a suitably adapted microwave generator that meets both the scientific and the more restrictive medical criteria remains a difficult task. We present here a simplified approach in designing such a microwave generator, according to the IEC60601 medical standard. The generator, based on a continuous wave (CW) magnetron, is coupled via a TE10 waveguide to feed either a hyperthermia applicator or a reactor chamber. Microwave interactions with the probe (or the tissue) depend strongly on the magnetron's power supply parameters and the impedance match of the entire microwave circuit. Any unmatched elements (magnetron to waveguide, waveguide to applicator, applicator to patient) give rise to a large voltage standing wave ratio (VSWR) which loads the generator with a surplus energy, converted to heat. Extra heating of the magnetron will deteriorate the amplitude of the generated microwave power field. We show here that, by using a proprietary patented temperature sensor sheet, we were able to detect and improve the impedance matching of the microwave circuit.

Functioning of the protective UV filters based on gold nanoparticles

Florin Toadere and Nicoleta Tosa

AIP Conf. Proc. 1425, pp. 93-97; doi:http://dx.doi.org/10.1063/1.3681975 (5 pages)

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The aim of this work is to obtain and to simulate the functionality of the UV filters based on gold nanoparticles. The filters, photochemically obtained, are based on gold nanoparticles of various dimensions embedded in polymer matrix. Their absorption is maximum in the UV range and blocks the transmission of the radiation in near UV. A spectral image processing algorithm is used in order to simulate the functionality of these filters in visible light. The algorithm allows us to perceive the effects of the filters on the text image.

Simultaneous determination of some artificial sweeteners in ternary formulations by FT-IR and EI-MS

Nicoleta Tosa, Zaharie Moldovan, and Ioan Bratu

AIP Conf. Proc. 1425, pp. 98-101; doi:http://dx.doi.org/10.1063/1.3681976 (4 pages)

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Artificial sweeteners are widely used in food, beverage and pharmaceutical industries all over the world. In this study some non-nutritive sweeteners such as aspartame, acesulfame-K, sodium cyclamate and sodium saccharin were simultaneously determined in ternary mixtures using FT-IR and EI-MS measurements. FT-IR method is based on direct measurements of the peak height values and area centered on 1736 cm−1, 836 cm−1, 2854 cm−1 and 1050 cm−1 for aspartame, acesulfame-K, sodium cyclamate and sodium saccharin, respectively. Mass spectrometry determinations show the characteristic peaks at m/z 91 and 262 for aspartame,m/z 43 and 163 acesulfame-K,m/z 83 and 97 for sodium cyclamate andm/z 104 and 183 for sodium saccharin. The results obtained by EI-MS in different formulations are in agreement with the FT-IR ones and provide also essential data concerning the purity grade of the components. It is concluded that FT-IR and EI-MS procedures developed in this work represent a fast, sensitive and low cost alternative in the quality control of such sweeteners in different ternary formulations.

Single attosecond pulse generation by two laser fields

V. Tosa, C. Altucci, K. Kovacs, M. Negro, S. Stagira, C. Vozzi, and R. Velotta

AIP Conf. Proc. 1425, pp. 102-105; doi:http://dx.doi.org/10.1063/1.3681977 (4 pages)

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In this paper, the high order harmonic generation resulting from the superposition of two incommensurable frequencies is analyzed. The aim is to find out the conditions that the relative intensity and frequency of the two fields have to fulfill in order to generate isolated attosecond pulses. It is observed that the two fields can be superimposed in both parallel and perpendicular polarization, both giving rise to a single attosecond pulse under appropriate conditions. The two geometrical configurations lead to similar output, and we anticipate the possibility to generate attosecond pulses shorter than 280 as and with energy centered around 80–100 eV.
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