Search results for: molecular motion

Authors: Seyed Ali Hossein Zahraei, Iman Dianat

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The role of midwives and healthcare providers in applying pain relief methods to female patients is very important. different therapies like hydropathy, flavorer remedies, and respiratory techniques for pain relief do not work properly as what we expected. Lack of recognition of the physiological property of birth, despite findings that coming will attenuate the consequences of hurting, suggests the necessity for bigger awareness among expectant oldsters, educators, and health professionals of the potential of coming as a way of pain relief. Method: In our method we have 5 steps to achieve activation of oxytocin and dopamine pathways in order to reduce pain in all possible fields and reasons instead of using other treatments such as chemical painkillers. Step 1: First of all the patient should start by rubbing the clitoris up and down till occurring first clitoral orgasm. Step 2: Without stop rubing clitoris the patient must continue stimulate the clitoris in different way like circular motion in clock pathway until occurring second clitoral orgasm. Step 3: Immedietly the patient can change the position from clitoris to urethral opening where vestibular glands located. In this step the patient nock the urethral area very slowly without pressure and just like touching the area till feeling want to pee. But because of activation of sympathic nerves the gi tract is inactive. Step 4: In this step the patient should apply more pressure and change the motion to circular on urethral area in which the pee sensation increase but actually it is vestibular gland fluid. The patient should release it in small amount in this step. Step 5: The last step is combination of clitoral and urethral stimulation in up and down motion that cause more pee feeling and after clitoral orgasm occurred the amount of released fluid can be about 400ml.

Keywords: female, natural, method, pain

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Authors: V. Radulescu, S. Dumitru

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Introduction: Determination of the temperature field inside a fluid in motion has many practical issues, especially in the case of turbulent flow. The phenomenon is greater when the solid walls have a different temperature than the fluid. The turbulent heat and mass transfer have an essential role in case of the thermal pollution, as it was the recorded during the damage of the Thermoelectric Power-plant Oradea (closed even today). Basic Methods: Solving the theoretical turbulent thermal pollution represents a particularly difficult problem. By using the semi-empirical theories or by simplifying the made assumptions, based on the experimental measurements may be assured the elaboration of the mathematical model for further numerical simulations. The three zones of flow are analyzed separately: the vicinity of the solid wall, the turbulent transition zone, and the turbulent core. For each area are determined the distribution law of temperature. It is determined the dependence of between the Stanton and Prandtl numbers with correction factors, based on measurements experimental. Major Findings/Results: The limitation of the laminar thermal substrate was determined based on the theory of Landau and Levice, using the assumption that the longitudinal component of the velocity pulsation and the pulsation’s frequency varies proportionally with the distance to the wall. For the calculation of the average temperature, the formula is used a similar solution as for the velocity, by an analogous mediation. On these assumptions, the numerical modeling was performed with a gradient of temperature for the turbulent flow in pipes (intact or damaged, with cracks) having 4 different diameters, between 200-500 mm, as there were in the Thermoelectric Power-plant Oradea. Conclusions: It was made a superposition between the molecular viscosity and the turbulent one, followed by addition between the molecular and the turbulent transfer coefficients, necessary to elaborate the theoretical and the numerical modeling. The concept of laminar boundary layer has a different thickness when it is compared the flow with heat transfer and that one without a temperature gradient. The obtained results are within the margin of error of 5%, between the semi-empirical classical theories and the developed model, based on the experimental data. Finally, it is obtained a general correlation between the Stanton number and the Prandtl number, for a specific flow (with associated Reynolds number).

Keywords: experimental measurements, numerical correlations, thermal pollution through pipelines, turbulent thermal flow

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Authors: Paul Awolade, Parvesh Singh

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The global threat of pathogenic resistance to available therapeutic agents has become a menace to clinical practice, public health and man’s existence inconsequential. This has therefore led to an exigency in the development of new molecular scaffolds with profound activity profiles. In this vein, a versatile synthetic tool for accessing new molecules by incorporating two or more pharmacophores into a single entity with the unique ability to be recognized by multiple receptors hence leading to an improved bioactivity, known as molecular hybridization, has been explored with tremendous success. Accordingly, aware of the similarity in pharmacological activity spectrum of quinoline and 1,2,3-triazole pharmacophores such as; anti-Alzheimer, anticancer, anti-HIV, antimalarial and antimicrobial to mention but a few, the present study sets out to synthesize hybrids of quinoline and 1,2,3-triazole. The hybrids were accessed via click chemistry using copper catalysed azide-alkyne 1,3-dipolar cycloaddition reaction. All synthesized compounds were evaluated for their pharmaco-potential in an antimicrobial assay out of which the 3-OH derivative emerged as the most active with MIC value of 4 μg/mL against Cryptococcus neoformans; a value superior to standard Fluconazole and comparable to Amphotericin B. Structures of synthesized hybrids were elucidated using appropriate spectroscopic techniques (1H, 13C and 2D NMR, FT-IR and HRMS).

Keywords: bioisostere, click chemistry, molecular hybridization, quinoline, 1, 2, 3-triazole

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Authors: A. L. Balieiro, D. S. Silveira, R. A. Santos, L. S. Freitas, O. L. S. De Alsina, A. S. Lima, C. M. F. Soares

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The state of Sergipe has been emerging in milk production, mainly in the dairy basin located in the northeast of the state of the Brazil. However, this area concentrates the production of dairy, developing diverse products with higher aggregated value and scent and regional flavours. With this goal the present wok allows the development of dairy drinks with reduced lactose index, using kefir grains flavored with mangaba pulp. Initially, the removal of milk lactose was evaluated in adsorption columns completed with silica particles obtained by molecular impression technique, using sol ? gel method with the presence and absence of lactose biomolecule, molecular imprinted polymer (PIM) or pure matrix (MP), respectively. Then kefir grains were used for the development of dairy drinks flavored with regional fruits (mangaba). The products were analyzed sensorially, evaluated the probiotic potential and the removal of the lactose. Among the products obtained, the one that present best result in the sensorially was to the drink with removal PIM flavored of mangaba, for which around 60% of the testers indicated that would buy the new product.

Keywords: molecular imprinted polymer, milk, lactose, kefir

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Authors: Rashida Rahmat Zohra, Afsheen Aman, Shah Ali Ul Qader

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Commercially important biopolymer, dextran, is enzymatically degraded into lower molecular weight fractions of vast industrial potential. Various organisms are associated with dextranase production, among which fungal, yeast and bacterial origins are used for commercial production. Dextranases are used to remove contaminating dextran in sugar processing industry and also used in oral care products for efficient removal of dental plaque. Among the hydrolytic products of dextran, isomaltooligosaccharides have prebiotic effect in humans and reduces the cariogenic effect of sucrose in oral cavity. Dextran derivatives produced by hydrolysis of high molecular polymer are also conjugated with other chemical and metallic compounds for usage in pharmaceutical, fine chemical industry, cosmetics, and food industry. Owing to the vast application of dextran and dextranases, current study focused on purification and analysis of kinetic parameters of dextranase from a newly isolated strain of Bacillus licheniformis KIBGE-IB25. Dextranase was purified up to 35.75 folds with specific activity of 1405 U/mg and molecular weight of 158 kDa. Analysis of kinetic parameters revealed that dextranase performs optimum cleavage of low molecular weight dextran (5000 Da, 0.5%) at 35ºC in 15 min at pH 4.5 with a Km and Vmax of 0.3738 mg/ml and 182.0 µmol/min, respectively. Thermal stability profiling of dextranase showed that it retained 80% activity up to 6 hours at 30-35ºC and remains 90% active at pH 4.5. In short, the dextranase reported here performs rapid cleavage of substrate at mild operational conditions which makes it an ideal candidate for dextran removal in sugar processing industry and for commercial production of low molecular weight oligosaccharides.

Keywords: Bacillus licheniformis, dextranase, gel permeation chromatograpy, enzyme purification, enzyme kinetics

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Authors: L. Srikanth, D. Neelima Satyam

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The transmission line towers are one of the important life line structures in the distribution of power from the source to the various places for several purposes. The predominant external loads which act on these towers are wind and earthquake loads. In this present study tower is analyzed using Indian Standards IS: 875:1987 (Wind Load), IS: 802:1995 (Structural Steel), IS:1893:2002 (Earthquake) and dynamic analysis of tower has been performed considering ground motion of 2001 Bhuj Earthquake (India). The dynamic analysis was performed considering a tower system consisting two towers spaced 800m apart and 35m height each. This analysis has been performed using numerical time stepping finite difference method which is central difference method were employed by a developed MATLAB program to get the normalized ground motion parameters includes acceleration, frequency, velocity which are important in designing the tower. The tower is analyzed using response spectrum analysis.

Keywords: response spectra, dynamic analysis, central difference method, transmission tower

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Authors: George C. Yao, Chao-Yu Tu, Wei-Chung Chen, Fung-Wen Kuo, Yu-Shan Chang

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Building structures are subjected to both horizontal and vertical ground motions during earthquakes, but only the horizontal ground motion has been extensively studied and considered in design. Most of the prevailing seismic codes assume the vertical component to be 1/2 to 2/3 of the horizontal one. In order to understand the building responses from vertical ground motions, many earthquakes records are studied in this paper. System identification methods (ARX Model) are used to analyze the strong motions and to find out the characteristics of the vertical amplification factors and the natural frequencies of buildings. Analysis results show that the vertical amplification factors for high-rise buildings and low-rise building are 1.78 and 2.52 respectively, and the average vertical amplification factor of all buildings is about 2. The relationship between the vertical natural frequency and building height was regressed to a suggested formula in this study. The result points out an important message; the taller the building is, the greater chance of resonance of vertical vibration on the building will be.

Keywords: vertical ground motion, vertical amplification factor, natural frequency, component

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Authors: Rakesh C. Mathad, G. Y. Lokesh, Basavegowda

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In agriculture using quality seeds of improved varieties is very important to ensure higher productivity thereby food security and sustainability. To ensure good productivity, seeds should have characters as described by the breeder. To know whether the characters as described by the breeder are expressing in a variety such as genuineness or genetic purity, field grow out test (GOT) is done. In pigeon pea which is long durational crop, conducting a GOT may take very long time and expensive also. Since in pigeon pea flower character is a most distinguishing character from the contaminants, conducting a field grow out test require 120-130 days or till flower emergence, which may increase cost of storage and seed production. This will also delay the distribution of seed inventory to the pigeon pea growing areas. In this view during 2014-15 with financial support of Govt. of Karnataka, India, a project to develop a molecular genetic test for newly developed variety of pigeon pea cv.TS3R was commissioned at Seed Unit, UAS, Raichur. A molecular test was developed with the help SSR markers to identify pure variety from possible off types in newly released pigeon pea variety TS3R. In the investigation, 44 primer pairs were screened to identify the specific marker associated with this variety. Pigeon pea cv. TS3R could be clearly identified by using the primer CCM 293 based on the banding pattern resolved on gel electrophoresis and PCR reactions. However some of the markers like AHSSR 46, CCM 82 and CCM 57 can be used to test other popular varieties in the region like Asha, GRG-811 and Maruti respectively. Further to develop this in to a lab test, the seed sample size was standardized to 200 seeds and a grow out matrix was developed. This matrix was used to sample 12 days old leaves to extract DNA. The lab test results were validated with actual field GOT test results and found variations within the acceptable limit of 1%. This molecular method can now be employed to test the genetic purity in pigeon pea cv TS3R which reduces the time and can be a cheaper alternative method for field GOT.

Keywords: genuineness, grow-out matrix, molecular genetic purity, SSR markers

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Authors: Stefano M. Spagocci

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The efficiency of photovoltaic panels can be calculated with such software packages as RETScreen that allow design engineers to take financial as well as technical considerations into account. RETScreen is interfaced with meteorological databases, so that efficiency calculations can be realistically carried out. The author has recently contributed to the development of solar modules with accumulation capability and an embedded water purifier, aimed at off-grid users such as users in developing countries. The software packages examined do not allow to take ancillary equipment into account, hence the decision to implement a technical and financial model of the system. The author realized that, rather than re-implementing the quite sophisticated model of RETScreen - a mathematical description of which is anyway not publicly available - it was possible to drastically simplify it, including the meteorological factors which, in RETScreen, are presented in a numerical form. The day-by-day efficiency of a photovoltaic solar panel was parametrized by the product of factors expressing, respectively, daytime duration, solar right ascension motion, solar declination motion, cloudiness, temperature. For the sun-motion-dependent factors, positional astronomy formulae, simplified by the author, were employed. Meteorology-dependent factors were fitted by simple trigonometric functions, employing numerical data supplied by RETScreen. The accuracy of our model was tested by comparing it to the predictions of RETScreen; the accuracy obtained was 11%. In conclusion, our study resulted in a model that can be easily implemented in a spreadsheet - thus being easily manageable by non-specialist personnel - or in more sophisticated software packages. The model was used in a number of design exercises, concerning photovoltaic solar panels and ancillary equipment like the above-mentioned water purifier.

Keywords: clean energy, energy engineering, mathematical modelling, photovoltaic panels, solar energy

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Authors: Jingjing Huang, Nengwei Li, Guanghua Wei, Jiabin You, Chao Wang, Junliang Zhang

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In this work, molecular dynamics (MD) simulation is applied to analyze the mass transport process in the cathode of proton exchange membrane fuel cell (PEMFC), of which all types of molecules situated in the cathode is considered. a reasonable and effective MD simulation process is provided, and models were built and compared using both Materials Studio and LAMMPS. The mass transport is one of the key issues in the study of proton exchange membrane fuel cells (PEMFCs). In this report, molecular dynamics (MD) simulation is applied to analyze the influence of Nafion ionomer distribution and Pt nano-particle size on mass transport process in the cathode. It is indicated by the diffusion coefficients calculation that a larger quantity of Nafion, as well as a higher equivalent weight (EW) value, will hinder the transport of oxygen. In addition, medium-sized Pt nano-particles (1.5~2nm) are more advantageous in terms of proton transport compared with other particle sizes (0.94~2.55nm) when the center-to-center distance between two Pt nano-particles is around 5 nm. Then mass transport channels are found to be formed between the hydrophobic backbone and the hydrophilic side chains of Nafion ionomer according to the radial distribution function (RDF) curves. And the morphology of these channels affected by the Pt size is believed to influence the transport of hydronium ions and, consequently the performance of PEMFC.

Keywords: cathode catalytic layer, mass transport, molecular dynamics, proton exchange membrane fuel cell

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Authors: Ram V. Mohan, John Rivas-Murillo, Ahmed Mohamed, Wayne D. Hodo

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Cementitious materials, an excellent example of highly complex, heterogeneous material systems, are cement-based systems that include cement paste, mortar, and concrete that are heavily used in civil infrastructure; though commonly used are one of the most complex in terms of the material morphology and structure than most materials, for example, crystalline metals. Processes and features occurring at the nanometer sized morphological structures affect the performance, deformation/failure behavior at larger length scales. In addition, cementitious materials undergo chemical and morphological changes gaining strength during the transient hydration process. Hydration in cement is a very complex process creating complex microstructures and the associated molecular structures that vary with hydration. A fundamental understanding can be gained through multi-scale level modeling for the behavior and properties of cementitious materials starting from the material chemistry level atomistic scale to further explore their role and the manifested effects at larger length and engineering scales. This predictive modeling enables the understanding, and studying the influence of material chemistry level changes and nanomaterial additives on the expected resultant material characteristics and deformation behavior. Atomistic-molecular dynamic level modeling is required to couple material science to engineering mechanics. Starting at the molecular level a comprehensive description of the material’s chemistry is required to understand the fundamental properties that govern behavior occurring across each relevant length scale. Material chemistry level models and molecular dynamics modeling and simulations are employed in our work to describe the molecular-level chemistry features of calcium-silicate-hydrate (CSH), one of the key hydrated constituents of cement paste, their associated deformation and failure. The molecular level atomic structure for CSH can be represented by Jennite mineral structure. Jennite has been widely accepted by researchers and is typically used to represent the molecular structure of the CSH gel formed during the hydration of cement clinkers. This paper will focus on our recent work on the shear and compressive deformation and failure behavior of CSH represented by Jennite mineral structure that has been widely accepted by researchers and is typically used to represent the molecular structure of CSH formed during the hydration of cement clinkers. The deformation and failure behavior under shear and compression loading deformation in traditional hydrated CSH; effect of material chemistry changes on the predicted stress-strain behavior, transition from linear to non-linear behavior and identify the on-set of failure based on material chemistry structures of CSH Jennite and changes in its chemistry structure will be discussed.

Keywords: cementitious materials, deformation, failure, material chemistry modeling

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Authors: Rouhollah Radjabi, Mojtaba Zarei, Elham Sanatgar, Hossein Shouhani

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RAPD molecular markers in order to discrimination of the Iranian native Bombyx mori silkworm breeds were used. DNA extraction using phenol - chloroform was and the qualitative and quantitative measurements of extracted DNA and its dilution, the obtained bands on agarose gel 1.5 percent were marked and analyzed. Results showed that the bands are observed between 250-2500 bp and most bands have been observed as Gilani-orange, the lowest bands observed are Khorasani-lemon. Primer 3 with 100% polymorphism with the highest polymorphism and primer 2 with 61.5 polymorphism had the lowest percentage of polymorphism. Cluster analysis of races and placed them in three main groups, races Gilani - orange, Baghdad and Khorasani -pink if the first group, camel's thorn, Herati - yellow race was alone in the second group and Khorasani – lemon was alone in the third group. The greatest similarity between the races, between Khorasani- pink and Baghdad (0.64). RAPD markers have been determined different silkworm races based on various morphological or economic characteristics except geographic origin.

Keywords: silkworm, molecular marker, RAPD, Iran

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Authors: Jeong-Won Kang

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Graphene, a single-atom sheet, has been considered as the most promising material for making future nanoelectromechanical systems as well as purely electrical switching with graphene transistors. Graphene-based devices have advantages in scaled-up device fabrication due to the recent progress in large area graphene growth and lithographic patterning of graphene nanostructures. Here we investigated its mechanical responses of circular graphene nanoflake under the nanoindentation using classical molecular dynamics simulations. A correlation between the load and the indentation depth was constructed. The nanoindented force in this work was applied to the center point of the circular graphene nanoflake and then, the resonance frequency could be tuned by a nanoindented depth. We found the hardening or the softening of the graphene nanoflake during its nanoindented-deflections, and such properties were recognized by the shift of the resonance frequency. The calculated mechanical parameters in the force vs deflection plot were in good agreement with previous experimental and theoretical works. This proposed schematics can detect the pressure via the deflection change or/and the resonance frequency shift, and also have great potential for versatile applications in nanoelectromechanical systems.

Keywords: graphene, pressure sensor, circular graphene nanoflake, molecular dynamics

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Authors: Qiuhao Chang, Liangliang Huang, Xingru Wu

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In the United States, over 90% of the roads are paved with asphalt. The aging of asphalt is the most serious problem that causes the deterioration of asphalt pavement. Waste cooking oils (WCOs) have been found they can restore the properties of aged asphalt and promote the reuse of aged asphalt pavement. In our previous study, it was found the optimal WCO concentration to restore the aged asphalt sample should be in the range of 10~15 wt% of the aged asphalt sample. After the WCO concentration exceeds 15 wt%, as the WCO concentration increases, some important properties of the asphalt sample can be weakened by the addition of WCO, such as cohesion energy density, surface free energy density, bulk modulus, shear modulus, etc. However, maximizing the utilization of WCO can create environmental and economic benefits. Therefore, in this study, a new idea about using the waste polymer is another additive to restore the WCO modified asphalt that contains a high concentration of WCO (15-25 wt%) is proposed, which has never been reported before. In this way, both waste polymer and WCO can be utilized. The molecular dynamics simulation is used to study the effect of waste polymer on properties of WCO modified asphalt and understand the corresponding mechanism at the molecular level. The radial distribution function, self-diffusion, cohesion energy density, surface free energy density, bulk modulus, shear modulus, adhesion energy between asphalt and aggregate are analyzed to validate the feasibility of combining the waste polymer and WCO to restore the aged asphalt. Finally, the optimal concentration of waste polymer and WCO are determined.

Keywords: reclaim aged asphalt pavement, waste cooking oil, waste polymer, molecular dynamics simulation

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Authors: Ting Ye, Nhan Phan-Thien, Chwee Teck Lim, Lina Peng, Huixin Shi

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In biofluid flow systems, often the flow problems of fluids of complex structures, such as the flow of red blood cells (RBCs) through complex capillary vessels, need to be considered. In this paper, we aim to apply a particle-based method, Smoothed Dissipative Particle Dynamics (SDPD), to simulate the motion and deformation of RBCs in complex micro-tubes. We first present the theoretical models, including SDPD model, RBC-fluid interaction model, RBC deformation model, RBC aggregation model, and boundary treatment model. After that, we show the verification and validation of these models, by comparing our numerical results with the theoretical, experimental and previously-published numerical results. Finally, we provide some simulation cases, such as the motion and deformation of RBCs in rectangular, cylinder, curved, bifurcated, and constricted micro-tubes, respectively.

Keywords: aggregation, deformation, red blood cell, smoothed dissipative particle dynamics

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Authors: Khaled Bahgat

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In the present work, the characterization of 4-Amino-3-phenyl-1H-1,2,4-triazole-5(4H)-thione (APTT) molecule was carried out by quantum chemical method and vibrational spectral techniques. The FT-IR (4000–400 cm_1) and FT-Raman (4000–100 cm_1) spectra of APTT were recorded in solid phase. The UV–Vis absorption spectrum of the APTT was recorded in the range of 200–400 nm. The molecular geometry, harmonic vibrational frequencies and bonding features of APTT in the ground state have been calculated by HF and DFT methods using 6-311++G(d,p) basis set. The complete vibrational frequency assignments were made by normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). The molecular stability and bond strength were investigated by applying the natural bond orbital analysis (NBO) and natural localized molecular orbital (NLMO) analysis. The electronic properties, such as excitation energies, absorption wavelength, HOMO and LUMO energies were performed by time depended DFT (TD-DFT) approach. The 1H and 13C nuclear magnetic resonance chemical shift of the molecule were calculated using the gauge-including atomic orbital (GIAO) method and compared with experimental results. Finally, the calculation results were analyzed to simulate infrared, FT-Raman and UV spectra of the title compound which shows better agreement with observed spectra.

Keywords: 4-amino-3-phenyl-1H-1, 2, 4-triazole-5(4H)-thione, vibrational assignments, normal coordinate analysis, quantum mechanical calculations

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Authors: L. K. Davis

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The effects of the evolution force are observable in nature at all structural levels ranging from small molecular systems to conversely enormous biospheric systems. However, the evolution force and work associated with formation of biological structures has yet to be described mathematically or theoretically. In addressing the conundrum, we consider evolution from a unique perspective and in doing so we introduce the “Fundamental Theory of the Evolution Force: FTEF”. We utilized synthetic evolution artificial intelligence (SYN-AI) to identify genomic building blocks and to engineer 14-3-3 ζ docking proteins by transforming gene sequences into time-based DNA codes derived from protein hierarchical structural levels. The aforementioned served as templates for random DNA hybridizations and genetic assembly. The application of hierarchical DNA codes allowed us to fast forward evolution, while dampening the effect of point mutations. Natural selection was performed at each hierarchical structural level and mutations screened using Blosum 80 mutation frequency-based algorithms. Notably, SYN-AI engineered a set of three architecturally conserved docking proteins that retained motion and vibrational dynamics of native Bos taurus 14-3-3 ζ.

Keywords: 14-3-3 docking genes, synthetic protein design, time-based DNA codes, writing DNA code from scratch

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

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

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

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Authors: F. Rahimi Dehgolan, S. E. Khadem, S. Bab, M. Najafee

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Nowadays, using rotating systems like shafts and disks in industrial machines have been increased constantly. Dynamic stability is one of the most important factors in designing rotating systems. In this study, linear frequencies and stability of a coupled continuous flexible rotor-disk-blades system are studied. The Euler-Bernoulli beam theory is utilized to model the blade and shaft. The equations of motion are extracted using the extended Hamilton principle. The equations of motion have been simplified using the Coleman and complex transformations method. The natural frequencies of the linear part of the system are extracted, and the effects of various system parameters on the natural frequencies and decay rates (stability condition) are clarified. It can be seen that the centrifugal stiffening effect applied to the blades is the most important parameter for stability of the considered rotating system. This result highlights the importance of considering this stiffing effect in blades equation.

Keywords: rotating shaft, flexible blades, centrifugal stiffness, stability

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Authors: Lotfi O. Gargab, Ruichong R. Zhang

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A wave-based framework is presented for modeling seismic motion in multistory buildings and using measured response for system identification which can be utilized to extract important information regarding structure integrity. With one pair of building response at two locations, a generalized model response is formulated based on wave propagation features and expressed as frequency and time response functions denoted, respectively, as GFRF and GIRF. In particular, GIRF is fundamental in tracking arrival times of impulsive wave motion initiated at response level which is dependent on local model properties. Matching model and measured-structure responses can help in identifying model parameters and infer building properties. To show the effectiveness of this approach, the Millikan Library in Pasadena, California is identified with recordings of the Yorba Linda earthquake of September 3, 2002.

Keywords: system identification, continuous-discrete mass modeling, damage detection, post-earthquake

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Authors: P. S. Thein, S. Pramumijoyo, K. S. Brotopuspito, J. Kiyono, W. Wilopo, A. Furukawa, A. Setianto

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In this study, we estimated the seismic ground motion parameters based on microtremor measurements at Palu City. Several earthquakes have struck along the Palu-Koro Fault during recent years. The USGS epicenter, magnitude Mw 6.3 event that occurred on January 23, 2005 caused several casualties. We conducted a microtremor survey to estimate the strong ground motion distribution during the earthquake. From this survey we produced a map of the peak ground acceleration, velocity, seismic vulnerability index and ground shear strain maps in Palu City. We performed single observations of microtremor at 151 sites in Palu City. We also conducted 8-site microtremors array investigation to gain a representative determination of the soil condition of subsurface structures in Palu City. From the array observations, Palu City corresponds to relatively soil condition with Vs ≤ 300 m/s, the predominant periods due to horizontal vertical ratios (HVSRs) are in the range of 0.4 to 1.8 s and the frequency are in the range of 0.7 to 3.3 Hz. Strong ground motions of the Palu area were predicted based on the empirical stochastic green’s function method. Peak ground acceleration and velocity becomes more than 400 gal and 30 kine in some areas, which causes severe damage for buildings in high probability. Microtremor survey results showed that in hilly areas had low seismic vulnerability index and ground shear strain, whereas in coastal alluvium was composed of material having a high seismic vulnerability and ground shear strain indication.

Keywords: Palu-Koro fault, microtremor, peak ground acceleration, peak ground velocity, seismic vulnerability index

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Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

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Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.

Keywords: s-triazines, QSRR, chemometrics, chromatography, molecular descriptors

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Authors: Ishit Sheth, Chandrasekhar Jinendran, Chinmaya Ranjan Sahu

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A fourteen degree of freedom (DOF) ride and handling control mathematical model is developed for a car using generalized boltzmann hamel equation which will create a basis for design of ride and handling controller. Mathematical model developed yield equations of motion for non-holonomic constrained systems in quasi-coordinates. The governing differential equation developed integrates ride and handling control of car. Model-based systems engineering approach is implemented for simulation using matlab/simulink, vehicle’s response in different DOF is examined and later validated using commercial software (ADAMS). This manuscript involves detailed derivation of full car vehicle model which provides response in longitudinal, lateral and yaw motion to demonstrate the advantages of the developed model over the existing dynamic model. The dynamic behaviour of the developed ride and handling model is simulated for different road conditions.

Keywords: Full Vehicle Model, MBSE, Non Holonomic Constraints, Boltzmann Hamel Equation

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Authors: Hassan Nour, Nouh Mounadi, Oussama Abchir, Belaidi Salah, Samir Chtita

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Cholinesterase enzymes are biological catalysts essential for the transformation of acetylcholine, which is a neurotransmitter implicated in memory and learning, into acetic acid and choline, altering the neurotransmission process in Alzheimer’s disease patients. Therefore, inhibition of cholinesterase enzymes is a relevant strategy for the symptomatic treatment of Alzheimer’s disease. The current investigation aims to explore potential Cholinesterase (ChE) inhibitors through a comprehensive computational approach. Forty-nine phytoconstituents extracted from Cannabis sativa L were in-silico screened using molecular docking, pharmacokinetic and toxicological analysis to evaluate their possible inhibitory effect towards the cholinesterase enzymes. Two phytoconstituents belonging to cannabinoid derivatives were revealed to be promising candidates for Alzheimer therapy by acting as cholinesterase inhibitors. They have exhibited high binding affinities towards the cholinesterase enzymes and showed their ability to interact with key residues involved in cholinesterase enzymatic activity. In addition, they presented good ADMET profiles allowing them to be promising oral drug candidates. Furthermore, molecular dynamics (MD) simulations were executed to explore their interactions stability under mimetic biological conditions and thus support our findings. To corroborate the docking results, the binding free energy corresponding to the more stable ligand-ChE complexes was re-estimated by applying the MM-PBSA method. MD and MM-PBSA studies affirmed that the ligand-ChE recognition is spontaneous reaction leading to stable complexes. The conducted investigations have led to great findings that would strongly guide the pharmaceutical industries towards the rational development of potent anti-Alzheimer agents.

Keywords: alzheimer’s disease, molecular docking, cannabis sativa l, cholinesterase inhibitors

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Authors: O. J. Jesumoroti, Faridoon, R. Klein, K. A. Iobb, D. Mnkadhla, H. C. Hoppe, P. T. Kaye

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The 1, 3-aryl diketo acids (DKA) based agents represent an important class of HIV integrase (IN) strand transfer inhibitors. In other to study the chelating role of the divalent metal ion in the inhibition of IN strand transfer, we designed and synthesized a series of 2-hydroxy-3-oxo-3-phenyl propionate derivatives with the notion that such compounds could interact with the divalent ion in the active site of IN. The synthetic sequence to the desired compounds involves the concept of Doebner knoevenagel condensation, Fischer esterification and ketohydroxylation using neuclophilic re-oxidant; compounds were characterized by their IR, IHNMR, 13CNMR, HRMS spectroscopic data and melting point determination. Also, molecular docking was employed in this study and it was revealed that there is interaction with the active site of the enzyme. However, there is disparity in the corresponding anti-HIV activity determined by the experimental bioassay. These compounds lack potency at low micromolar concentration when compared to the results of the docking studies. Nevertheless, the results of the study suggest modification of the aryl ring with one or two hydroxyl groups to improve the inhibitory activity.

Keywords: anti-HIV-1 integrase, ketohydroxylation, molecular docking, propionate derivatives

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Authors: Tivani Phosa Mashamba-Thompson, Mahmoud E. S. Soliman

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To date, the cause of neurodegeneration is not well understood and diseases that stem from neurodegeneration currently have no known cures. Cathepsin B (CB) enzyme is known to be involved in the production of peptide neurotransmitters and toxic peptides in neurodegenerative diseases (NDs). CA-074Me is a membrane-permeable irreversible selective cathepsin B (CB) inhibitor as confirmed by in vivo studies. Due to the lack of the crystal structure, the binding mode of CA-074Me with the human CB at molecular level has not been previously reported. The main aim of this study is to gain an insight into the binding mode of CB CA-074Me to human CB using various computational tools. Herein, molecular dynamics simulations, binding free energy calculations and per-residue energy decomposition analysis were employed to accomplish the aim of the study. Another objective was to identify novel CB inhibitors based on the structure of CA-074Me using fragment based drug design using scaffold hoping drug design approach. Results showed that two of the designed ligands (hit 1 and hit 2) were found to have better binding affinities than the prototype inhibitor, CA-074Me, by ~2-3 kcal/mol. Per-residue energy decomposition showed that amino acid residues Cys29, Gly196, His197 and Val174 contributed the most towards the binding. The Van der Waals binding forces were found to be the major component of the binding interactions. The findings of this study should assist medicinal chemist towards the design of potential irreversible CB inhibitors.

Keywords: cathepsin B, scaffold hopping, docking, molecular dynamics, binding-free energy, neurodegerative diseases

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Authors: Supannika Klangphukhiew, Roongnapa Srichana, Rina Patramanon

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Cortisol has been used as a well-known commercial stress biomarker. A homeostasis response to psychological stress is indicated by an increased level of cortisol produced in hypothalamus-pituitary-adrenal (HPA) axis. Chronic psychological stress contributing to the high level of cortisol relates to several health problems. In this study, the cortisol biosensor was fabricated that mimicked the natural receptors. The artificial antibodies were prepared using molecular imprinted polymer technique that can imitate the performance of natural anti-cortisol antibody with high stability. Cortisol-molecular imprinted polymer (cortisol-MIP) was obtained using the multi-step swelling and polymerization protocol with cortisol as a target molecule combining methacrylic acid:acrylamide (2:1) with bisacryloyl-1,2-dihydroxy-1,2-ethylenediamine and ethylenedioxy-N-methylamphetamine as cross-linkers. Cortisol-MIP was integrated to the sensor. It was coated on the disposable screen-printed carbon electrode (SPCE) for portable electrochemical analysis. The physical properties of Cortisol-MIP were characterized by means of electron microscope techniques. The binding characteristics were evaluated via covalent patterns changing in FTIR spectra which were related to voltammetry response. The performance of cortisol-MIP modified SPCE was investigated in terms of detection range, high selectivity with a detection limit of 1.28 ng/ml. The disposable cortisol biosensor represented an application of MIP technique to recognize steroids according to their structures with feasibility and cost-effectiveness that can be developed to use in point-of-care.

Keywords: stress biomarker, cortisol, molecular imprinted polymer, screen-printed carbon electrode

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Authors: Mary Joy C. Montenegro, Voltaire M. Mistades

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This action research was implemented to enhance the teaching of linear motion and to improve students' conceptual understanding and engagement using a developed 7R-based module called 'module on vectors and one-dimensional kinematics' (MVOK). MVOK was validated in terms of objectives, contents, format, and language used, presentation, usefulness, and overall presentation. The validation process revealed a value of 4.7 interpreted as 'Very Acceptable' with a substantial agreement (0. 60) from the validators. One intact class of 46 Grade 12 STEM students from one of the public schools in Paranaque City served as the participants of this study. The students were taught using the module during the first semester of the academic year 2019–2020. Employing the mixed-method approach, quantitative data were gathered using pretest/posttest, activity sheets, problem sets, and survey form, while qualitative data were obtained from surveys, interviews, observations, and reflection log. After the implementation, there was a significant difference of 18.4 on students’ conceptual understanding as shown in their pre-test and post-test scores on the 24-item test with a moderate Hake gain equal to 0.45 and an effect size of 0.83. Moreover, the scores on activity and problem sets have a 'very good' to 'excellent' rating, which signifies an increase in the level of students’ conceptual understanding. There also exists a significant difference between the mean scores of students’ engagement overall (t= 4.79, p = 0.000, p < 0.05) and in the dimension of emotion (t = 2.51, p = 0.03) and participation/interaction (t = 5.75, p = 0.001). These findings were supported by gathered qualitative data. Positive views were elicited from the students since it is an accessible tool for learning and has well-detailed explanations and examples. The results of this study may substantiate that using MVOK will lead to better physics content understanding and higher engagement.

Keywords: conceptual understanding, engagement, linear motion, module

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Authors: David Edgar

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To understand how the brain’s subconscious and conscious functions, we must conquer the physics of Unity, which leads to duality’s algorithm. Where the subconscious (bottom-up) and conscious (top-down) processes function together to produce and consume intelligence, we use terms like ‘time is relative,’ but we really do understand the meaning. In the brain, there are different processes and, therefore, different observers. These different processes experience time at different rates. A sensory system such as the eyes cycles measurement around 33 milliseconds, the conscious process of the frontal lobe cycles at 300 milliseconds, and the subconscious process of the thalamus cycle at 5 milliseconds. Three different observers experience time differently. To bridge observers, the thalamus, which is the fastest of the processes, maintains a synchronous state and entangles the different components of the brain’s physical process. The entanglements form a synchronous cohesion between the brain components allowing them to share the same state and execute in the same measurement cycle. The thalamus uses the shared state to control the firing sequence of the brain’s linear subconscious process. Sharing state also allows the brain to cheat on the amount of sensory data that must be exchanged between components. Only unpredictable motion is transferred through the synchronous state because predictable motion already exists in the shared framework. The brain’s synchronous subconscious process is entirely based on energy conservation, where prediction regulates energy usage. So, the eyes every 33 milliseconds dump their sensory data into the thalamus every day. The thalamus is going to perform a motion measurement to identify the unpredictable motion in the sensory data. Here is the trick. The thalamus conducts its measurement based on the original observation time of the sensory system (33 ms), not its own process time (5 ms). This creates a data payload of synchronous motion that preserves the original sensory observation. Basically, a frozen moment in time (Flat 4D). The single moment in time can then be processed through the single state maintained by the synchronous process. Other processes, such as consciousness (300 ms), can interface with the synchronous state to generate awareness of that moment. Now, synchronous data traveling through a separate faster synchronous process creates a theoretical time tunnel where observation time is tunneled through the synchronous process and is reproduced on the other side in the original time-relativity. The synchronous process eliminates time dilation by simply removing itself from the equation so that its own process time does not alter the experience. To the original observer, the measurement appears to be instantaneous, but in the thalamus, a linear subconscious process generating sensory perception and thought production is being executed. It is all just occurring in the time available because other observation times are slower than thalamic measurement time. For life to exist in the physical universe requires a linear measurement process, it just hides by operating at a faster time relativity. What’s interesting is time dilation is not the problem; it’s the solution. Einstein said there was no universal time.

Keywords: neural synchronization, natural intelligence, 99.95% IoT data transmission savings, artificial subconscious intelligence (ASI)

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Authors: Desta Gebretekle Shiferaw, Balakrishna Kalluraya

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Oxadiazoles and their derivatives with thioether functionalities represent a new and exciting class of physiologically active heterocyclic compounds. Several molecules with these moieties play a vital role in pharmaceuticals because of their diverse biological activities. This paper describes a new class of 1,3,4- oxadiazole-2-thioethers with acetophenone, coumarin, and N-phenyl acetamide residues (S-alkylation), with the hope that the addition of various biologically active molecules will have a synergistic effect on anticancer activity. The structure of the synthesized title compounds was determined by the combined methods of IR, proton-NMR, carbon-13-NMR, and mass spectrometry. Further, all the newly prepared molecules were assessed against their antioxidant activity. Furthermore, four compounds were assessed for their molecular docking interactions and cytotoxicity activity. The synthesized derivatives have shown moderate antioxidant activity compared to the standard BHA. The IC50 of the tilted molecules (11b, 11c, 13b, and 14b) observed for in vitro anti-cancer activities were 11.20, 15.73, 59.61, and 27.66 g/ml at 72-hour treatment time against the A549 cell lines, respectively. The tested compounds' biological evaluation showed that 11b is the most effective molecule in the series.

Keywords: antioxidant activity, cytotoxicity activity, molecular docking, 1, 3, 4-Oxadiazole-2 thioether derivatives

Procedia PDF Downloads 68