Search results for: compound Poisson process

Authors: Dina Kon Mushid, Kabutakapua Kakanda, Dibu Dave Mbako

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The failure of material usually involves elastoplastic deformation and fracturing. Continuum mechanics can effectively deal with plastic deformation by using a yield function and the flow rule. At the same time, it has some limitations in dealing with the fracture problem since it is a theory based on the continuous field hypothesis. The lattice model can simulate the fracture problem very well, but it is inadequate for dealing with plastic deformation. Based on the discretized virtual internal bond model (DVIB), this paper proposes a lattice model that can account for plasticity. DVIB is a lattice method that considers material to comprise bond cells. Each bond cell may have any geometry with a finite number of bonds. The two-body or multi-body potential can characterize the strain energy of a bond cell. The two-body potential leads to the fixed Poisson ratio, while the multi-body potential can overcome the limitation of the fixed Poisson ratio. In the present paper, the modified Stillinger-Weber (SW), a multi-body potential, is employed to characterize the bond cell energy. The SW potential is composed of two parts. One part is the two-body potential that describes the interatomic interactions between particles. Another is the three-body potential that represents the bond angle interactions between particles. Because the SW interaction can represent the bond stretch and bond angle contribution, the SW potential-based DVIB (SW-DVIB) can represent the various Poisson ratios. To embed the plasticity in the SW-DVIB, the plasticity is considered in the two-body part of the SW potential. It is done by reducing the bond stiffness to a lower level once the bond reaches the yielding point. While before the bond reaches the yielding point, the bond is elastic. When the bond deformation exceeds the yielding point, the bond stiffness is softened to a lower value. When unloaded, irreversible deformation occurs. With the bond length increasing to a critical value, termed the failure bond length, the bond fails. The critical failure bond length is related to the cell size and the macro fracture energy. By this means, the fracture energy is conserved so that the cell size sensitivity problem is relieved to a great extent. In addition, the plasticity and the fracture are also unified at the bond level. To make the DVIB able to simulate different Poisson ratios, the three-body part of the SW potential is kept elasto-brittle. The bond angle can bear the moment before the bond angle increment is smaller than a critical value. By this method, the SW-DVIB can simulate the plastic deformation and the fracturing process of material with various Poisson ratios. The elastoplastic SW-DVIB is used to simulate the plastic deformation of a material, the plastic fracturing process, and the tunnel plastic deformation. It has been shown that the current SW-DVIB method is straightforward in simulating both elastoplastic deformation and plastic fracture.

Keywords: lattice model, discretized virtual internal bond, elastoplastic deformation, fracture, modified stillinger-weber potential

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Authors: Elnaz Sabzehparvar, Pouya Rabiei, Houman Rezaei

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Few studies have been conducted about the effects of compound exercises emphasizing local stability and global stabilization subsystems on the performance of athletes. The present research aimed to study the effect of 6 weeks of compound exercises emphasizing local and global stability on the dynamic balance of elite male Taekwondo athletes. Twenty-seven elite male Taekwondo athletes (with a mean age, mass, and height of 24.4 ± 4.9 years, 75.7 ± 15.1kg, and 181.4 ± 7.8 cm, respectively) were assigned to two groups of control (n=12) and exercise (n=15). 6 weeks of compound exercises in 2 local and global phases. The first phase included activation exercises which were done separately and locally for 3 weeks. Then, integrative exercises specific to the global stabilization subsystems (longitudinal-depth, posterior oblique and anterior, and lateral) was carried out for next 3 weeks. The dynamic balance of subjects was measured in the pre-test and post-test using the Y Balance Test (YBT). After 6 weeks of compound exercises, scores of the YBT in the exercise group showed a significant improvement in all three anterior (p=0.035), posterolateral (p=0.017) and medial (p=0.001) directions in the post-test compared to the control group (p ≤ 0.05 for all comparisons). The findings of the present study suggested that compound exercises focusing on muscle as separate units and then as interdependent chains (muscular subsystems) can significantly increase YBT on elite male Taekwondo athletes in all three directions.

Keywords: Taekwondo, compound exercises, local and global stability, muscular subsystems

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Authors: Pam Bitrus Marcus

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Compounds in Berom, a Niger-Congo language that is spoken in parts of central Nigeria, have been understudied, and the semantics of N-V nominal compounds have not been sufficiently delineated. This study describes the lexical classification of compounds in Berom and, specifically, examines the semantics of nominal compounds with N-V constituents. The study relied on a data set of 200 compounds that were drawn from Bere Naha (a newsletter publication in Berom). Contrary to the nominalization process in defining the lexical class of compounds in languages, the study revealed that verbal and adjectival classes of compounds are also attested in Berom and N-V nominal compounds have an agentive or locative interpretation that is not solely determined by the meaning of the constituents of the compound but by the context of the usage.

Keywords: berom, berom compounds, nominal compound, N-V compounds

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Authors: E. M. S. Azzam, S. A. Ahmed, H. H. Mohamed, M. A. Adly, E. A. M. Gad

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In this work we prepared 3-(p-methyl) phenyl-5-thionyl-1,2,4-triazoline (C1). The nanostructure of the prepared C1 compound was fabricated by assembling on silver nanoparticles. The UV and TEM analyses confirm the assembling of C1 compound on silver nanoparticles. The effect of C1 compound on the removal of Iron (II) from Iron contaminated samples and industrial wastewater samples (produced water from oil processing facility) were studied before and after their assembling on silver nanoparticles. The removal of Iron was studied at different concentrations of FeSO4 solution (5, 14 and 39 mg/l) and field sample concentration (661 mg/l). In addition, the removal of Iron (II) was investigated at different times. The Prepared compound and its nanostructure with AgNPs show highly efficient in removing the Iron ions. Quantum chemical descriptors using DFT was discussed. The output of the study pronounces that the C1 molecule can act as chelating agent for Iron (II).

Keywords: triazole derivatives, silver nanoparticles, iron (II), oil field

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Authors: M. Vijaya Bhaskar Reddy

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The air-dried and powdered methanol solvent extraction of the rhizomes of Alpinia galangal is subjected to bio-assay guided fractionation and isolation yielded a known compound namely, 1'-S-1'-Acetoxychavicol acetate (1). The isolated known compound has been identified based on the physical, spectral data (IR, ¹H, ¹³C, NMR and mass spectroscopy) and comparison with an authentic sample. Finally isolated 1'-S-1'-Acetoxychavicol acetate (1) was confirmed by synthesis. The crude methanol extract and identified known compound (1) were tested for antidandruff property against Malassezia furfur showed with MIC 1000 µg/mL and 7.81 µg/mL, respectively.

Keywords: Alpinia galanga, isolation, 1'-S-1'-Acetoxychavicol acetate, antidandruff activity, Malassezia furfur

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Authors: Muath Awadalla, Maen Awadallah

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Banking sector covers different activities including lending money to customers. However, it is commonly known that customers pay money they have borrowed including an added amount called interest. Compound interest rate is an approach used in determining the interest to be paid. The instant compounded amount to be paid by a debtor is obtained through a differential equation whose main parameters are the rate and the time. The rate used by banks in a country is often defined by the government of the said country. In Switzerland, for instance, a negative rate was once applied. In this work, a new approach of modeling the compound interest is proposed using Hadamard fractional derivative. As a result, it appears that depending on the fraction value used in derivative the amount to be paid by a debtor might either be higher or lesser than the amount determined using the classical approach.

Keywords: compound interest, fractional differential equation, hadamard fractional derivative, optimization

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Authors: Samuel Ahamefula Mba

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Fluid turbulence is a complex and nonlinear phenomenon that occurs in various natural and industrial processes. Understanding turbulence remains a challenging task due to its intricate nature. One approach to gain insights into turbulence is through the study of entropy, which quantifies the disorder or randomness of a system. This research presents a numerical investigation of entropy signatures in fluid turbulence. The work is to develop a numerical framework to describe and analyse fluid turbulence in terms of entropy. This decomposes the turbulent flow field into different scales, ranging from large energy-containing eddies to small dissipative structures, thus establishing a correlation between entropy and other turbulence statistics. This entropy-based framework provides a powerful tool for understanding the underlying mechanisms driving turbulence and its impact on various phenomena. This work necessitates the derivation of the Poisson equation for pressure transformation of Navier-Stokes equation and using Chebyshev-Finite Difference techniques to effectively resolve it. To carry out the mathematical analysis, consider bounded domains with smooth solutions and non-periodic boundary conditions. To address this, a hybrid computational approach combining direct numerical simulation (DNS) and Large Eddy Simulation with Wall Models (LES-WM) is utilized to perform extensive simulations of turbulent flows. The potential impact ranges from industrial process optimization and improved prediction of weather patterns.

Keywords: turbulence, Navier-Stokes equation, Poisson pressure equation, numerical investigation, Chebyshev-finite difference, hybrid computational approach, large Eddy simulation with wall models, direct numerical simulation

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Authors: Dinesh Kumar Maurya, Sapan Mohan Saini

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A theoretical formalism to calculate the structural, electronic and optical properties of orthorhombic crystals from first principle calculations is described. This is applied first time to new YNi4Si-type DyNi4Si compound. Calculations are performed using full-potential augmented plane wave (FPLAPW) method in the framework of density functional theory (DFT). The Coulomb corrected local-spin density approximation (LSDA+U) in the self-interaction correction (SIC) has been used for exchange-correlation potential. Our optimized results of lattice parameters show good agreement to the previously reported experimental study. Analysis of the calculated band structure of DyNi4Si compound demonstrates their metallic character. We found Ni-3d states mainly contribute to density of states from -5.0 eV to the Fermi level while the Dy-f states peak stands tall in comparison to the small contributions made by the Ni-d and R-d states above Fermi level, which is consistent with experiment, in DNi4Si compound. Our calculated optical conductivity compares well with the experimental data and the results are analyzed in the light of band-to-band transitions. We also report the frequency-dependent refractive index n(ω) and the extinction coefficient k(ω) of the compound.

Keywords: band structure, density of states, optical properties, LSDA+U approximation, YNi4Si- type DyNi4Si compound

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Authors: Elham Zarenezhad, Ali Zarenezhad, Mehdi Mardkhoshnood

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We described the synthesis and biological study of O-oxime ethers having a-amino acid residues as new analogs of IPS-339. In this synthesis, the reaction of fluorene O-oxime with epichlorohydrin or epibromohydrin afforded the corresponding O-oxime ether adducts. The N-alkylation of valine amino acid with O-oxime ether adducts led to the synthesis of new analogs of IPS-339. The cardiovascular properties of the compound have been studied. In this regard, six clinically healthy same sex mongrel dogs were examined. The dogs were randomly divided into 3 groups of two members. 1 groups received 2 mg kg-1 body weight of compound (2-(3-(9H-fluoren-9-ylideneaminooxy)-2- hydroxypropylamino)-3-methylbutanoic acid) intravenously, whereas group 2 and 3 received only DMSO–water (distil.) and propranolol (Inderal) (2 mg kg-1), respectively. The electrocardiograph (ECG) was recorded with lead II. The recording was run successively by 5 min time interval on each dog before, simultaneously, and after compound infusion. Data after administration were taken from normal sinus beats that were closely related to the arrhythmias whenever they occurred. In general, no detectable arrhythmia was observed in all ECG records regardless of increasing the heart rate that likely caused by stress origin from invasive procedure just after infusion. Compound diminished the heart rate during study especially at 20th minute compared to propranolol as a reference drug. Compound (2-(3-(9H-fluoren-9-ylideneaminooxy)-2- hydroxypropylamino)-3-methylbutanoic acid) was the most effective compound with remarkable ability in declining of the heart rate.

Keywords: electrocardiograph (ECG), cardiovascular, IPS-339, dogs

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Authors: Gonzalo García-Reyes

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Conformastat spherically symmetric exact solutions of Einstein's field equations representing matter distributions made of fluid both perfect and anisotropic from given solutions of Poisson's equation of Newtonian gravity are investigated. The approach is used in the construction of new relativistic models of thick spherical shells and three-component models of galaxies (bulge, disk, and dark matter halo), writing, in this case, the metric in cylindrical coordinates. In addition, the circular motion of test particles (rotation curves) along geodesics on the equatorial plane of matter configurations and the stability of the orbits against radial perturbations are studied. The models constructed satisfy all the energy conditions.

Keywords: general relativity, exact solutions, spherical symmetry, galaxy, kinematics and dynamics, dark matter

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Authors: Seyed Mehdi Razavi Khosroshahi

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In recent years a great deal of efforts has been made to find natural derivative compounds to replace it's with synthetic drugs, herbicides or pesticides for management of human health and agroecosystem programs. This process can lead to a reduction in environmental harmful effects of synthetic chemicals. Xanthotoxin, as a furanocoumarin compound, found in some genera of the Apiaceae family of plants. The current work focuses on some xanthotoxin cytotoxicity and antipathogenic activities. The results indicated that xanthotoxin showed strong cytotoxic effects against LNCaP cell line with the IC₅₀ value of 0.207 mg/ml in a dose-dependent manner. After treatments of the cell line with 0.1 mg/ml of the compound, the viability of the cells was reached to zero. The current study revealed that xanthotoxin displayed strong antifungal activity against human or plant pathogen fungi, Aspergillus fumigatus, Aspegillusn flavus and Fusarum graminearum with minimum inhibitory concentration values of 52-68 µg/ml. The compound exhibited antibacterial effects on some Erwinia and Xanthomonas species of bacteria, as well

Keywords: Xanthomonas, cytotoxic, antipathogen, LNCaP, Aspergillus fumigatus, spegillusn flavus

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Authors: Xingxin Wu, Fenli Shao, Tao Tan, Yang Tan, Yang Sun, Qiang Xu

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Psoriasis is a chronic inflammatory skin disease that affects about 2% of the world's population. IL-23 signaling plays a key role in the pathogenesis of psoriasis. Control of IL-23 release by small molecule compounds during developing psoriasis has not been well established. Here, we show that compound 1, a small molecule nature product, protected mice from imiquimod-induced psoriasis with improved skin lesions, reduced skin thickness, and reduced IL-23 mRNA expression in the skin tissue. FACS results showed compound 1 reduced the number of dendritic cells in the skin. Interestingly, compound 1 was not able to ameliorate IL-23-induced psoriasis-like skin inflammation in mice. Further, compound 1 inhibited MyD88-dependent IL-23 mRNA expression induced by LPS, CpG and imiquimod in BMDC cells, but not MyD88-independent CD80 and CD86 expression induced by LPS. The methods included real-time PCR, western blot, H & E staining, FACS and ELISA et al. In conclusion, compound 1 regulates MyD88-dependent signaling to control IL-23 release in dendritic cells, which improves imiquimod-induced psoriasis.

Keywords: dendritic cells, IL-23, toll-like receptor signaling, psoriasis

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Authors: Rohit Tripathi, Sumit Tiwari, G. N. Tiwari

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In present study, an approach is adopted where photovoltaic thermal flat plate collector is integrated with compound parabolic concentrator. Analytical expression of temperature dependent electrical efficiency of N number of partially covered Photovoltaic Thermal (PVT) - Compound Parabolic Concentrator (CPC) water collector connected in series has been derived with the help of basic thermal energy balance equations. Analysis has been carried for winter weather condition at Delhi location, India. Energy and exergy performance of N - partially covered Photovoltaic Thermal (PVT) - Compound Parabolic Concentrator (CPC) Water collector system has been compared for two cases: (i) 25% area of water collector covered by PV module, (ii) 75% area of water collector covered by PV module. It is observed that case (i) has been best suited for thermal performance and case (ii) for electrical energy as well as overall exergy.

Keywords: compound parabolic concentrator, energy, photovoltaic thermal, temperature dependent electrical efficiency

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Authors: E. Hovad, J. H. Walther, P. Larsen, J. Thorborg, J. H. Hattel

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In sand casting of metal parts for the automotive industry such as brake disks and engine blocks, the molten metal is poured into a sand mold to get its final shape. The DISAMATIC molding process is a way to construct these sand molds for casting of steel parts and in the present work numerical simulations of this process are presented. During the process green sand is blown into a chamber and subsequently squeezed to finally obtain the sand mould. The sand flow is modelled with the Discrete Element method (DEM) and obtaining the correct material parameters for the simulation is the main goal. Different tests will be used to find or calibrate the DEM parameters needed; Poisson ratio, Young modulus, rolling friction coefficient, sliding friction coefficient and coefficient of restitution (COR). The Young modulus and Poisson ratio are found from compression tests of the bulk material and subsequently used in the DEM model according to the Hertz-Mindlin model. The main focus will be on calibrating the rolling resistance and sliding friction in the DEM model with respect to the behavior of “real” sand piles. More specifically, the surface profile of the “real” sand pile will be compared to the sand pile predicted with the DEM for different values of the rolling and sliding friction coefficients. When the DEM parameters are found for the particle-particle (sand-sand) interaction, the particle-wall interaction parameter values are also found. Here the sliding coefficient will be found from experiments and the rolling resistance is investigated by comparing with observations of how the green sand interacts with the chamber wall during experiments and the DEM simulations will be calibrated accordingly. The coefficient of restitution will be tested with different values in the DEM simulations and compared to video footages of the DISAMATIC process. Energy dissipation will be investigated in these simulations for different particle sizes and coefficient of restitution, where scaling laws will be considered to relate the energy dissipation for these parameters. Finally, the found parameter values are used in the overall discrete element model and compared to the video footage of the DISAMATIC process.

Keywords: discrete element method, physical properties of materials, calibration, granular flow

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Authors: Imran Ullah Imran

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Language contact is a familiar concept in the present global world. Across the globe, languages get mixed up at different levels. Borrowing, code-switching are some of the means through which languages interact. This study examines Pashto-English contact at word and syllable levels. By recording the speech of 30 Pashto native speakers, selected via 'social network' sampling, the study located a number of Pashto-English compound words, which is a unique contact of its kind. In data analysis, tokens were categorized on the basis of their pattern and morphological structure. The study shows that Pashto-English Bilingual Compound words (BCWs) are very prevalent in the Pashto language. The study also found that the BCWs in Pashto are completely productive and have their own meanings. It also shows that the dominant pattern of hybrid words in Pashto is the conjugation of an independent English root word followed by a Pashto inflectional morpheme, which contributes to the core semantic content of the construction. The BCWs construction shows that how both the languages are closer to each other. Pashto-English contact results into bilingual compound and hybrid words, which forms a considerable number of tokens in the present-day spoken Pashto. On the basis of these findings, the study assumes that the same phenomenon may increase with the passage of time that would, in turn, result in the formation of more bilingual compound or hybrid words.

Keywords: code-mixing, bilingual compound words, pashto-english contact, hybrid words, inflectional lexical morpheme

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Authors: Onmanee Prajuabjinda, Pakakrong Thondeeying, Jipisute Chunthorng-Orn, Bhanuz Dechayont, Arunporn Itharat

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A Thai medicinal preparation has been used for cancer treatment more than ten years ago in Khampramong Temple. Tectona grandis stem is one ingredient of this Thai medicinal remedy. The ethanolic extract of Tectona grandis stem showed the highest cytotoxic activities against human breast adenocarcinoma (MCF-7), but was less cytotoxic against large cell lung carcinoma (COR-L23) (IC50 = 3.92 and 7.78 µg/ml, respectively). It was isolated by bioassay-guided isolation method. Tectoquinone, a anthraquinone compound was isolated from this plant. This compound showed high specific cytotoxicity against human breast adenocarcinoma (MCF-7), but was less cytotoxic against large cell lung carcinoma (COR-L23)(IC50 =16.15 and 47.56 µg/ml or 72.67 and 214.00 µM, respectively). However, it showed less cytotoxic activity than the crude extract. In conclusion, tectoquinone as a main compound, is not the best cytotoxic compound from Tectona grandis, so there are more active cytotoxic compounds in this extract which should be isolated in the future. Moreover, tectoquinone displayed specific cytotoxicity against only human breast adenocarcinoma (MCF-7) which is a good criterion for cancer treatment.

Keywords: Tectona grandis, SRB assay, cytotoxicity, tectoquinone

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Authors: Aicha Bouhlala, Sabah Chettibi

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Doping CeO₂ with transition metals is an effective way of tuning its properties. In the present work, we have performed self-consistent ab-initio calculation using the full-potential linearized augmented plane-wave method (FP-LAPW), based on the density functional theory (DFT) as implemented in the Wien2k simulation code to study the structural, electronic, and magnetic properties of the compound Ce₁₋ₓCuₓO₂ (x=12.5%) fluorite type oxide and to explore the effects of dopant Cu in ceria. The exchange correlation potential has been treated using the Perdew-Burke-Eenzerhof revised of solid (PBEsol). In structural properties, the equilibrium lattice constant is observed for the compound, which exists within the value of 5.382 A°. In electronic properties, the spin-polarized electronic bandstructure elucidates the semiconductor nature of the material in both spin channels, with the compound was observed to have a narrow bandgap on the spin-down configuration (0.162 EV) and bandgap on the spin-up (2.067 EV). Hence, the doped atom Cu plays a vital role in increasing the magnetic moments of the supercell, and the value of the total magnetic moment is found to be 2.99438 μB. Therefore, the compound Cu-doped CeO₂ shows a strong ferromagnetic behavior. The predicted results propose the compound could be a good candidate for spintronics applications.

Keywords: Cu-doped CeO₂, DFT, Wien2k, properties

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Authors: Santanu Pakhira, Chandan Mazumdar, R. Ranganathan, Maxim Avdeev

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Magnetically frustrated systems are of great interest and one of the most adorable topics for the researcher of condensed matter physics, due to their various interesting properties, viz. ground state degeneracy, finite entropy at zero temperature, lowering of ordering temperature, etc. Ternary intermetallics with the composition RE₂TX₃ (RE = rare-earth element, T= d electron transition metal and X= p electron element) crystallize in hexagonal AlB₂ type crystal structure (space group P6/mmm). In a hexagonal crystal structure with the antiferromagnetic interaction between the moments, the center moment is geometrically frustrated. Magnetic frustration along with disorder arrangements of non-magnetic ions are the building blocks for metastable spin-glass ground state formation for most of the compounds of this stoichiometry. The newly synthesized compound Er₂NiSi₃ compound forms in single phase in AlB₂ type structure with space group P6/mmm. The compound orders antiferromagnetically below 5.4 K and spin freezing of the frustrated magnetic moments occurs below 3 K for the compound. The compound shows magnetic relaxation behavior and magnetic memory effect below its freezing temperature. Neutron diffraction patterns for temperatures below the spin freezing temperature have been analyzed using FULLPROF software package. Diffuse magnetic scattering at low temperatures yields spin glass state formation for the compound.

Keywords: antiferromagnetism, magnetic frustration, spin-glass, neutron diffraction

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Authors: Nawal Al Musayeib, Musarat Amina, Perwez Alam

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Plectranthus barbatus Andrews (Lamiaceae) is the most common species of genus Plectranthus. It is used for treating various ailments. In this study, two rare diterpenes 11,14-dihydroxy-8,11,13-abietatrien-7-one (1) and 12-hydroxyabieta-8(14),9(11),12-trien-7-one (2) were isolated for the first time from P. barbatus. Their chemical structures were verified utilizing various spectroscopic experiments. The effect of diterpenes against undifferentiated/anaplastic thyroid cancer cell line (FRO) was evaluated and they were quantitatively analysed using HPTLC method. The two diterpenes were found to be cytotoxic, however compound 1 showed significant cytotoxic effects where 95% reduction in the cell viability was observed in different time intervals. The quantity of compound 1 and compound 2 in PBCE were found to be 2.04 and15.97 μg/mg, respectively of dried weight of the extract.

Keywords: abietatrien, cancer, diterpenes, Plectranthus barbatus

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Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation

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Authors: K. G. R. M. Jayathilake, S. Rudra

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Wood degradation in hot compressed water is modeled with a Computational Fluid Dynamics (CFD) code using cellulose, xylan, and lignin as model compounds. Model compounds are reacted under catalyst-free conditions in a temperature range from 250 to 370 °C. Using a simplified reaction scheme where water soluble products, methanol soluble products, char like compounds and gas are generated through intermediates with each model compound. A modified multistage shrinking core model is developed to simulate particle degradation. In the modified shrinking core model, each model compound is hydrolyzed in separate stages. Cellulose is decomposed to glucose/oligomers before producing degradation products. Xylan is decomposed through xylose and then to degradation products where lignin is decomposed into soluble products before producing the total guaiacol, organic carbon (TOC) and then char and gas. Hydrolysis of each model compound is used as the main reaction of the process. Diffusion of water monomers to the particle surface to initiate hydrolysis and dissolution of the products in water is given importance during the modeling process. In the developed model the temperature variation depends on the Arrhenius relationship. Kinetic parameters from the literature are used for the mathematical model. Meanwhile, limited initial fast reaction kinetic data limit the development of more accurate CFD models. Liquefaction results of the CFD model are analyzed and validated using the experimental data available in the literature where it shows reasonable agreement.

Keywords: computational fluid dynamics, liquefaction, shrinking-core, wood

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Authors: Srie Rezeki Nur Endah, Richa Mardianingrum

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Cancer is one of the most feared diseases and is considered the leading cause of death worldwide. Generally, cancer drugs are synthetic drugs with relatively more expensive prices and have harmful side effects, so many people turn to traditional medicine, for example by utilizing herbal medicine. Erythrina poeppigiana is one of the plants that can be used as a medicinal plant containing 10,11-dihidroerisodin compounds that are useful anticancer etnofarmakologi. The purpose of this study was to identify the target of 10,11 dihydroerisodin receptor compound as in silico anticancer candidate. The pure isolate was tested physicochemically by MS (Mass Spectrometry), UV-Vis (Ultraviolet – Visible), IR (Infra Red), 13C-NMR (Carbon-13 Nuclear Magnetic Resonance), 1H-NMR (Hydrogen-1 Nuclear Magnetic Resonance), to obtain the structure of 10,11-dihydroerisodin alkaloid compound then identified to target receptors in silico. From the results of the study, it was found that 10,11-dihydroerisodin compound can work on the Serine / threonine-protein kinase Chk1 receptor that serves as an anti-cancer candidate.

Keywords: anti-cancer, Erythrina poeppigiana, target receptor, 10, 11- dihidroerisodin

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Authors: Bintao Wu, Xiangfang Xu, Yugang Miao，Duanfeng Han

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Joining of 1 mm thick aluminum 6061 to titanium TC4 was conducted using Bypass-current MIG welding-brazed, and stable welding process and good bead appearance were obtained. The Joint profile and microstructure of Ti/Al joints were observed by optical microscopy and SEM and then the structure of the interfacial reaction layers were analyzed in details. It was found that the intermetallic compound layer at the interfacial top is in the form of columnar crystal, which is in short and dense state. A mount of AlTi were observed at the interfacial layer near the Ti base metal while intermetallic compound like Al3Ti、TiSi3 were formed near the Al base metal, and the Al11Ti5 transition phase was found in the center of the interface layer due to the uneven distribution inside the weld pool during the welding process. Tensile test results show that the average tensile strength of joints is up to 182.6 MPa, which reaches about 97.6% of aluminum base metal. Fracture is prone to occur in the base metal with a certain amount of necking.

Keywords: bypass-current MIG welding-brazed, Al alloy, Ti alloy, joint characteristics, mechanical properties

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Authors: A. Chouaih, N. Benhalima, N. Boukabcha, R. Rahmani, F. Hamzaoui

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Zwitterionic compounds have received the interest of chemists and physicists due to their applications as nonlinear optical materials. Recently, zwitterionic compounds exhibiting high nonlinear optical activity have been investigated. In this context, the molecular electron charge density distribution of the title compound is described accurately using the multipolar model of Hansen and Coppens. The net atomic charge and the molecular dipole moment have been determined in order to understand the nature of inter- and intramolecular charge transfer. The study reveals the nature of intermolecular interactions including charge transfer and hydrogen bonds in the title compound. In this crystal, the molecules form dimers via intermolecular hydrogen bonds. The dimers are further linked by C–H...O hydrogen bonds into chains along the c crystallographic axis. This study has also allowed us to determine various nonlinear optical properties such as molecular electrostatic potential, polarizability, and hyperpolarizability of the title compound.

Keywords: organic compounds, polarizability, hyperpolarizability, dipole moment

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Authors: Tayeb Chihi, Messaoud Fatmi

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We present calculations of the structural, elastic and electronic properties of nonferrous Ti, Zr, and Hf pure metals in both parent and martensite phases in bcc and hcp structures respectively. They are based on the generalized gradient approximation (GGA) within the density functional theory (DFT). The shear modulus, Young's modulus and Poisson's ratio for Ti, Zr, and Hf metals have were calculated and compared with the corresponding experimental values. Using elastic constants obtained from calculations GGA, the bulk modulus along the crystallographic axes of single crystals was calculated. This is in good agreement with experiment for Ti and Zr, whereas the hcp structure for Hf is a prediction. At zero temperature and zero pressure, the bcc crystal structure is found to be mechanically unstable for Ti, Zr, and Hf. In our calculations the hcp structures is correctly found to be stable at the equilibrium volume. In the electronic density of states (DOS), the smaller n(EF) is, the more stable the compound is. Therefore, in agreement with the results obtained from the total energy minimum.

Keywords: Ti, Zr, Hf, pure metals, transformation, energy

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Authors: David A. Ullisch, Yantree D. Sankar-Thomas, Stefan Wilke, Thomas Selge, Matthias Pump, Thomas Leibold, Kai Schütte, Gilbert Gorr

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Plants have been considered as a source of natural substances for ages. Secondary metabolites from plants are utilized especially in medical applications but are more and more interesting as cosmetical ingredients and in the field of nutraceuticals. However, supply of compounds from natural harvest can be limited by numerous factors i.e. endangered species, low product content, climate impacts and cost intensive extraction. Especially in the pharmaceutical industry the ability to provide sufficient amounts of product and high quality are additional requirements which in some cases are difficult to fulfill by plant harvest. Whereas in many cases the complexity of secondary metabolites precludes chemical synthesis on a reasonable commercial basis, plant cells contain the biosynthetic pathway – a natural chemical factory – for a given compound. A promising approach for the sustainable production of natural products can be plant cell fermentation (PCF®). A thoroughly accomplished development process comprises the identification of a high producing cell line, optimization of growth and production conditions, the development of a robust and reliable production process and its scale-up. In order to address persistent, long lasting production, development of cryopreservation protocols and generation of working cell banks is another important requirement to be considered. So far the most prominent example using a PCF® process is the production of the anticancer compound paclitaxel. To demonstrate the power of plant suspension cultures here we present three case studies: 1) For more than 17 years Phyton produces paclitaxel at industrial scale i.e. up to 75,000 L in scale. With 60 g/kg dw this fully controlled process which is applied according to GMP results in outstanding high yields. 2) Thapsigargin is another anticancer compound which is currently isolated from seeds of Thapsia garganica. Thapsigargin is a powerful cytotoxin – a SERCA inhibitor – and the precursor for the derivative ADT, the key ingredient of the investigational prodrug Mipsagargin (G-202) which is in several clinical trials. Phyton successfully generated plant cell lines capable to express this compound. Here we present data about the screening for high producing cell lines. 3) The third case study covers ingenol-3-mebutate. This compound is found in the milky sap of the intact plants of the Euphorbiacae family at very low concentrations. Ingenol-3-mebutate is used in Picato® which is approved against actinic keratosis. Generation of cell lines expressing significant amounts of ingenol-3-mebutate is another example underlining the strength of plant cell culture. The authors gratefully acknowledge Inspyr Therapeutics for funding.

Keywords: Ingenol-3-mebutate, plant cell culture, sustainability, thapsigargin

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Authors: Abdennour Benmakhlouf, Abdelouahab Bentabet

Abstract:

In this paper, we investigated the athermal pressure behavior of the structural and elastic properties of scheelite BaWO4 phase up to 7 GPa using the ab initio pseudo-potential method. The calculated lattice parameters pressure relation have been compared with the experimental values and found to be in good agreement with these results. Moreover, we present for the first time the investigation of the elastic properties of this compound using the density functional perturbation theory (DFPT). It is shown that this phase is mechanically stable up to 7 GPa after analyzing the calculated elastic constants. Other relevant quantities such as bulk modulus, pressure derivative of bulk modulus, shear modulus; Young’s modulus, Poisson’s ratio, anisotropy factors, Debye temperature and sound velocity have been calculated. The obtained results, which are reported for the first time to the best of the author’s knowledge, can facilitate assessment of possible applications of the title material.

Keywords: pseudo-potential method, pressure, structural and elastic properties, scheelite BaWO4 phase

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Authors: Kai-Cheng Hsu, Tzu-Ying Sung, Jinn-Moon Yang

Abstract:

Colorectal cancer (CRC) is one of the main causes of cancer death in the world. Although several drugs have been developed to treat colorectal cancer, such as Regorafenib and 5-FU, their efficacy is often limited by the development of drug resistance. Therefore, development of new drugs with new scaffolds is necessary to treat CRC. Here, we used site-moiety maps to identify inhibitors against PIM1, LIMK1, SRC, and mTOR, which are often overexpressed in CRC. A site-moiety map represents physicochemical properties and moiety preferences of a binding site through anchors. An anchor contains three elements: (1) conserved interacting residues of a binding pocket; (2) moiety preference of the binding pocket; and (3) the type (e.g., hydrogen-bonding or van der Waals interactions) of interaction between the moieties and the binding pocket. Then, we performed a structure-based virtual screening of ~260,000 compounds and selected compound candidates with high site-moiety map scores for bioassays. Among these candidates, compound 1 and compound 2 inhibited the growth of CRC cells with IC50 values of <10 μM. The experimental result of enzyme-based assays indicated that compound 1 is a dual inhibitor against PIM1 (IC50 6 μM) and LIMK1(IC50 11 μM). Compound 2 was predicted as a SRC inhibitor and will be further validated. The compounds inhibited different protein targets compared to the current drugs. We believe that the compounds provide a starting point to design new drugs for CRC treatment.

Keywords: colorectal cancer, drug discovery, site-moiety map, virtual screening, PIM1, LIMK1

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Authors: Mohd Asrul Affedi, Nyi Nyi Naing

Abstract:

Overdispersion is present in count data, and basically when a phenomenon happened, a Negative Binomial (NB) is commonly used to replace a standard Poisson model. Analysis of count data event, such as mortality cases basically Poisson regression model is appropriate. Hence, the model is not appropriate when existing a zero values. The zero-inflated negative binomial model is appropriate. In this article, we modelled the mortality cases as a dependent variable by age categorical. The objective of this study to determine existing overdispersion in mortality data of AIDS co-infection patients in Kelantan.

Keywords: negative binomial death rate, overdispersion, zero-inflation negative binomial death rate, AIDS

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Authors: Palwinder Singh, Baljit Kaur, Sukhmeet Kaur

Abstract:

Amongst a library of rationally designed small peptides, (H)Gly-Gly-Phe-Leu(OMe) was identified, reducing prostaglandin production of COX-2 with IC50 60 nM vs. 6000 nM for COX-1. The 5 mg Kg-1 dose of this compound rescued albino mice by 80% from capsaicin-induced paw licking and recovered it by 60% from carrageenan-induced inflammation. The mode of action of the compound for targeting COX-2, iNOS, and VGSC was investigated by using substances P, L-arginine, and veratrine, respectively, as the biomarkers. The interactions of the potent compound with COX-2 were supported by the isothermal calorimetry experiments showing Ka 6.10±1.10x104 mol-1 and ΔG -100.3 k J mol-1 in comparison to Ka 0.41x103 ±0.09 mol-1 and ΔG -19.2±0.06 k J mol-1 for COX-1. This compound did not show toxicity up to 2000 mg Kg-1 dose. Furthermore, beyond the conventional mode of working with anti-inflammatory agents through enzyme inhibition, COX-2 was provided with a peptide-based alternate substrate. Proline-centered pentapeptide iso-conformational to arachidonic acid exhibited appreciable selectivity for COX-2 overcoming acetic acid and formalin-induced pain in rats to almost 80% and was treated as a substrate by the enzyme. Hence, we suggest small peptides as highly potent and promising candidates for their further development into an anti-inflammatory drug.

Keywords: small peptides, cyclooxygenase, inflammation, substrate

Procedia PDF Downloads 54