Search results for: pathogen-associated molecular patterns

Authors: Ebtehal Aljedaani, Maha Aljohani

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Privacy and security patterns are both important for developing software that protects users' data and privacy. Privacy patterns are designed to address common privacy problems, such as unauthorized data collection and disclosure. Security patterns are designed to protect software from attack and ensure reliability and trustworthiness. Using privacy and security patterns, software engineers can implement security and privacy by design principles, which means that security and privacy are considered throughout the software development process. These patterns are available to translate "security & privacy-by-design" into practical advice for software engineering. Previous research on privacy and security patterns has typically focused on one category of patterns at a time. This paper aims to bridge this gap by merging the two categories and identifying their similarities and differences. To do this, the authors conducted a systematic literature review of 25 research papers on privacy and security patterns. The papers were analysed based on the category of the pattern, the classification of the pattern, and the security requirements that the pattern addresses. This paper presents the results of a comprehensive review of privacy and security design patterns. The review is intended to help future IT designers understand the relationship between the two types of patterns and how to use them to design secure and privacy-preserving software. The paper provides a clear classification of privacy and security design patterns, along with examples of each type. The authors found that there is only one widely accepted classification of privacy design patterns, while there are several competing classifications of security design patterns. Three types of security design patterns were found to be the most commonly used.

Keywords: design patterns, security, privacy, classification of patterns, security patterns, privacy patterns

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Authors: Ji-Hyon Kil, Kew-Cheol Shim, Kyoung-Ae Park, Kyoungho Kim

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Ambrosia trifida L. is designated as invasive alien species by the Act on the Conservation and Use of Biodiversity by the Ministry of Environment, Korea. The purpose of present paper was to investigate the inhibitory effects of aqueous extracts of A.trifida on the development of root hairs of Triticum aestivum L., and Allium tuberosum Rottler ex Spreng and the electrophoretic protein patterns of their radicles. The development of root hairs was inhibited by increasing of aqueous extract concentrations. Through SDS-PAGE, the electrophoretic protein bands of extracted proteins from their radicles were appeared in controls, but protein bands of specific molecular weight disappeared or weakened in treatments. In conclusion, inhibitory effects of A. trifida made two receptor species changed morphologically, and at the molecular level in early growth stage.

Keywords: Ambrosia trifida L., invasive alien species, inhibitory effect, root hair, electrophoretic protein, radicle

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Authors: Yuanhao Chang, Senbo Xiao, Zhiliang Zhang, Jianying He

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The role of nanoparticles (NPs) in enhanced oil recovery (EOR) is being increasingly emphasized. In this study, the motion of NPs and local stress distribution of tapped oil droplet/nanofluid in nanochannels are studied with coarse-grained modeling and molecular dynamic simulations. The results illustrate three motion patterns for NPs: hydrophilic NPs are more likely to adsorb on the channel and stay near the three-phase contact areas, hydrophobic NPs move inside the oil droplet as clusters and more mixed NPs are trapped at the oil-water interface. NPs in each pattern affect the flow of fluid and the interfacial thickness to various degrees. Based on the calculation of atomistic stress, the characteristic that the higher value of stress occurs at the place where NPs aggregate can be obtained. Different occurrence patterns correspond to specific local stress distribution. Significantly, in the three-phase contact area for hydrophilic NPs, the local stress distribution close to the pattern of structural disjoining pressure is observed, which proves the existence of structural disjoining pressure in molecular dynamics simulation for the first time. Our results guide the design and screen of NPs for EOR and provide a basic understanding of nanofluid applications.

Keywords: local stress distribution, nanoparticles, enhanced oil recovery, molecular dynamics simulation, trapped oil droplet, structural disjoining pressure

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Authors: Shaojian Li

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The traditional Chinese patterns, as an integral part of Chinese culture, possess unique values in history, culture, and art. However, with the passage of time and societal changes, many of these traditional patterns are at risk of being lost, damaged, or forgotten. To undertake the digital preservation and protection of these traditional patterns, this paper will collect and organize images of traditional Chinese patterns. It will provide exhaustive and comprehensive semantic annotations, creating a resource library of traditional Chinese pattern images. This will support the digital preservation and application of traditional Chinese patterns.

Keywords: digitization of cultural heritage, traditional Chinese patterns, digital humanities, database construction

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Authors: Narendra Nath Patra

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Several recent studies reinforce the existence of a thick molecular disc in galaxies along with the dynamically cold thin disc. Assuming a two-component molecular disc, we model the disc of NGC 6946 as a four-component system consists of stars, HI, thin disc molecular gas, and thick disc molecular gas in vertical hydrostatic equilibrium. Following, we set up the joint Poisson-Boltzmann equation of hydrostatic equilibrium and solve it numerically to obtain a three-dimensional density distribution of different baryonic components. Using the density solutions and the observed rotation curve, we further build a three-dimensional dynamical model of the molecular disc and consecutively produce simulated CO spectral cube and spectral width profile. We find that the simulated spectral width profiles distinguishably differs for different assumed thick disc molecular gas fraction. Several CO spectral width profiles are then produced for different assumed thick disc molecular gas fractions and compared with the observed one to obtain the best fit thick disc molecular gas fraction profile. We find that the thick disc molecular gas fraction in NGC 6946 largely remains constant across its molecular disc with a mean value of 0.70 +/- 0.09. We also estimate the amount of extra-planar molecular gas in NGC 6946. We find 60% of the total molecular gas is extra-planar at the central region, whereas this fraction reduces to ~ 35% at the edge of the molecular disc. With our method, for the first time, we estimate the thick disc molecular gas fraction as a function of radius in an external galaxy with sub-kpc resolution.

Keywords: galaxies: kinematics and dynamic, galaxies: spiral, galaxies: structure , ISM: molecules, molecular data

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Authors: J. Suneetha, Vijayalaxmi

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Sequential Pattern Mining involves applying data mining methods to large data repositories to extract usage patterns. Sequential pattern mining methodologies used to analyze the data and identify patterns. The patterns have been used to implement efficient systems can recommend on previously observed patterns, in making predictions, improve usability of systems, detecting events, and in general help in making strategic product decisions. In this paper, identified performance of approximate sequential pattern mining defines as identifying patterns approximately shared with many sequences. Approximate sequential patterns can effectively summarize and represent the databases by identifying the underlying trends in the data. Conducting an extensive and systematic performance over synthetic and real data. The results demonstrate that ApproxMAP effective and scalable in mining large sequences databases with long patterns.

Keywords: multiple data, performance analysis, sequential pattern, sequence database scalability

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Authors: Jeoungsu Na, Jaehawn Lee, Changil Hong, Suhee Kim

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A molecular dynamics simulation in a converging-diverging nozzle was performed to study molecular collisions and their influence to average flow velocity according to a variety of vacuum levels. The static pressures and the dynamic pressure exerted by the molecule collision on the selected walls were compared to figure out the intensity variances of the directional flows. With pressure differences constant between the entrance and the exit of the nozzle, the numerical experiment was performed for molecular velocities and directional flows. The result shows that the velocities increased at the nozzle exit as the vacuum level gets higher in that area because less molecular collisions.

Keywords: cavitation, molecular collision, nozzle, vacuum, velocity increase

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Authors: Sriparna Bandopadhyay

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It is known that irreducible sign patterns in general may not allow diagonalizability and in particular irreducible sign patterns with minimum rank greater than or equal to 4. It is also known that every irreducible sign pattern matrix with minimum rank of 2 allow diagonalizability with rank of 2 and the maximum rank of the sign pattern. In general sign patterns with minimum rank of 3 may not allow diagonalizability if the condition of irreducibility is dropped, but the problem of whether every irreducible sign pattern with minimum rank of 3 allows diagonalizability remains open. In this paper it is shown that irreducible sign patterns with minimum rank of 3 under certain conditions on the underlying graph allow diagonalizability. An alternate proof of the results that every sign pattern matrix with minimum rank of 2 and no zero lines allow diagonalizability with rank of 2 and also that every full sign pattern allows diagonalizability with all permissible ranks of the sign pattern is given. Some open problems regarding composite cycles in an irreducible symmetric sign pattern that support of a rank principal certificate are also answered.

Keywords: irreducible sign patterns, minimum rank, symmetric sign patterns, rank -principal certificate, allowing diagonalizability

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Authors: Mai Anh Pham Ho

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Scarf products today is a symbol of fashion to decorate, to make our life more beautiful and bring new features to our living space. It also shows the cultural identity by using the traditional patterns that make easily to introduce the image of Vietnam to other nations all over the world. Therefore, the purpose of this research is to classify Vietnamese traditional patterns according to the era and dynasties. Vietnamese traditional patterns through the dynasties of Vietnamese history are done and classified by five groups of patterns including the geometric patterns, the natural patterns, the animal patterns, the floral patterns, and the character patterns in the Prehistoric times, the Bronze and Iron age, the Chinese domination, the Ngo-Dinh-TienLe-Ly-Tran-Ho dynasty, and the LeSo-Mac-LeTrinh-TaySon-Nguyen dynasty. Besides, there are some special kinds of Vietnamese traditional patterns like buffalo, lotus, bronze-drum, Phuc Loc Tho character, and so on. Extensive research was conducted for modernizing scarf collection applied Vietnamese traditional patterns which the fashion trend is used on creating works. The concept, target, image map, lifestyle map, motif, colours, arrangement and completion of patterns on scarf were set up. The scarf collection is designed and developed by the Adobe Illustrator program with three colour ways for each scarf. Upon completion of the research, digital printing technology is chosen for using on scarf collection which Vietnamese traditional patterns were researched deeply and widely with the purpose of establishment the basic background for Vietnamese culture in order to identify Vietnamese national personality as well as establish and preserve the cultural heritage.

Keywords: scarf collection, Vietnamese traditional patterns, printing methods, fabric design

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Authors: Rabbia Tariq, Hannan Sajjad, Mehreen Sirshar

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Design patterns are widely used to make the process of development easier as they greatly help the developers to develop the software. Different design patterns have been introduced till now but the behavior of same design pattern may differ in different domains that can lead to the wrong selection of the design pattern. The paper aims to discover the design patterns that suits best with respect to their domain thereby helping the developers to choose an effective design pattern. It presents the comprehensive analysis of design patterns based on different methodologies that include simulation, case study and comparison of various algorithms. Due to the difference of the domain the methodology used in one domain may be inapplicable to the other domain. The paper draws a conclusion based on strength and limitation of each design pattern in their respective domain.

Keywords: design patterns, evaluation, quality assurance, software domains

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Authors: Adel Belayadi, Ahmed Mougari, Boualem Bourahla

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Molecular junctions are currently considered a promising style in the miniaturization of electronic devices. In this contribution, we provide a tight-binding model to investigate the quantum transport properties across-molecular junctions sandwiched between 2D-graphene nanoribbons in the zigzag direction. We investigate, in particular, the effect of embedded atoms such as Gold and Silicon across the molecular junction. The results exhibit a resonance behavior in terms of incident Fermi levels, depending on the molecular junction type. Additionally, the transport properties under a perpendicular magnetic field exhibit an oscillation for the transmittance versus the magnetic field strength.

Keywords: molecular junction, 2D-graphene nanoribbons, quantum transport properties, magnetic field

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Authors: Felicia Wong Yen Myan, James Walker

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Development of micro topographies usually begins with the fabrication of a master stamp. Fabrication of such small structures can be technically challenging and expensive. These techniques are often used for applications where patterns only cover a small surface area (e.g. semiconductors, microfluidic channels). This research investigated the use of benchtop lithography to fabricate patterns with average widths of 50 and 100 microns on silicon wafer substrates. Further development of this method will attempt to layer patterns to create hierarchical structures. Photomasks consisted of patterns printed onto transparency films with a high resolution printer and a fully patterned 10cm by 10cm area has been successfully developed. UV exposure was carried out with a self-made array of ultraviolet LEDs that was positioned a distance above a glass diffuser. Observations under a light microscope and SEM showed that developed patterns exhibit an adequate degree of fidelity with patterns from the master stamp.

Keywords: lithography, antifouling, marine, microtopography

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Authors: Diana Larisa Vladoiu, Vasile Ostafe, Adriana Isvoran

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Molecular docking calculations reveal that pesticides provide favorable interactions with the bacterial chitinases. Pesticides interact with both hydrophilic and aromatic residues involved in the active site of the enzymes, their positions partially overlapping the substrate and the inhibitors locations. Molecular docking outcomes, in correlation with experimental literature data, suggest that the pesticides may be degraded or having an inhibitor effect on the activity of these enzymes, depending of the application dose and rate.

Keywords: chitinases, inhibition, molecular docking, pesticides

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Authors: Xianming Chen, Yu Lei, Meinan Wang

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The dikaryotic basidiomycete fungus, Puccinia striiformis, causes stripe rust, one of the most important diseases of wheat and barley worldwide. The pathogen is largely reproduced asexually, and asexual recombination has been hypothesized to be one of the mechanisms for the pathogen variations. To test the hypothesis and understand the genetic process of asexual recombination, somatic recombinant isolates were obtained under controlled conditions by inoculating susceptible host plants with a mixture of equal quantity of urediniospores of isolates with different virulence patterns and selecting through a series of inoculation on host plants with different genes for resistance to one of the parental isolates. The potential recombinant isolates were phenotypically characterized by virulence testing on the set of 18 wheat lines used to differentiate races of the wheat stripe rust pathogen, P. striiformis f. sp. tritici (Pst), for the combinations of Pst isolates; or on both sets of the wheat differentials and 12 barley differentials for identifying races of the barley stripe rust pathogen, P. striiformis f. sp. hordei (Psh) for combinations of a Pst isolate and a Psh isolate. The progeny and parental isolates were also genotypically characterized with 51 simple sequence repeat and 90 single-nucleotide polymorphism markers. From nine combinations of parental isolates, 68 potential recombinant isolates were obtained, of which 33 (48.5%) had similar virulence patterns to one of the parental isolates, and 35 (51.5%) had virulence patterns distinct from either of the parental isolates. Of the 35 isolates of distinct virulence patterns, 11 were identified as races that had been previously detected from natural collections and 24 were identified as new races. The molecular marker data confirmed 66 of the 68 isolates as recombinants. The percentages of parental marker alleles ranged from 0.9% to 98.9% and were significantly different from equal proportions in the recombinant isolates. Except for a couple of combinations, the greater or less contribution was not specific to any particular parental isolates as the same parental isolates contributed more to some of the progeny isolates but less to the other progeny isolates in the same combination. The unequal contributions by parental isolates appear to be a general role in somatic recombination for the stripe rust fungus, which may be used to distinguish asexual recombination from sexual recombination in studying the evolutionary mechanisms of the highly variable fungal pathogen.

Keywords: molecular markers, Puccinia striiformis, somatic recombination, stripe rust

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Authors: Fakhrosadat Sajjadian

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The majority of deaths in cancer patients are caused by distant metastasis. Breast cancer shows a unique spread pattern, often affecting bone, liver, lung, and brain. Breast cancer can be categorized into various subtypes according to gene expression patterns, and these subtypes exhibit specific preferences for organs where metastasis occurs. Breast tumors with luminal characteristics have a preference for spreading to the bone, whereas basal-like breast cancer (BLBC) shows a tendency to metastasize to the lungs. Still, the mechanisms behind this particular pattern of metastasis in organs have yet to be fully understood. In this evaluation, we will outline the latest progress in molecular signaling pathways and treatment methods for breast cancer lung metastasis.

Keywords: lung cancer, liver cancer, diagnosis, BLBC, metastasis

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Authors: R. Mohan, V. Jadhav, A. Ahmed, J. Rivas, A. Kelkar

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Cementitious materials are an excellent example of a composite material with complex hierarchical features and random features that range from nanometer (nm) to millimeter (mm) scale. Multi-scale modeling of complex material systems requires starting from fundamental building blocks to capture the scale relevant features through associated computational models. In this paper, molecular dynamics (MD) modeling is employed to predict the effect of plasticizer additive on the mechanical properties of key hydrated cement constituent calcium-silicate-hydrate (CSH) at the molecular, nanometer scale level. Due to complexity, still unknown molecular configuration of CSH, a representative configuration widely accepted in the field of mineral Jennite is employed. The effectiveness of the Molecular Dynamics modeling to understand the predictive influence of material chemistry changes based on molecular/nanoscale models is demonstrated.

Keywords: cement composite, mechanical properties, molecular dynamics, plasticizer additives

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Authors: Ewelina Nowak, Anna Wisla-Swider, Gohar Khachatryan, Krzysztof Danel

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Complexes of ionic liquids with different heterocyclic-rings were synthesized by ion exchange reactions with pure salmon DNA. Ionic liquids (ILs) like 1-hexyl-3-methylimidazolium chloride, 1-butyl-4-methylpyridinium chloride and 1-ethyl-1-methylpyrrolidinium bromide were used. The ILs were built into helical state and confirmed by IR spectrometric techniques. Patterns of UV-Vis, photoluminescence, IR, and CD spectra indicated inclusion of small molecules into DNA structure. Molecular weight and radii of gyrations values of ILs-DNA complexes chains were established by HPSEC–MALLS–RI method. Modification DNA with 1-ethyl-1-methylpyrrolidinium bromide gives more uniform material and leads to elimination of high molecular weight chains. Thus, the incorporation DNA double helical structure with both 1-hexyl-3-methylimidazolium chloride and 1-butyl-4-methylpyridinium chloride exhibited higher molecular weight values. Scanning electron microscopy images indicate formation of nanofibre structures in all DNA complexes. Fluorescence depends strongly on the environment in which the chromophores are inserted and simultaneously on the molecular interactions with the biopolymer matrix. The most intensive emission was observed for DNA-imidazole ring complex. Decrease in intensity UV-Vis peak absorption is a consequence of a reduction in the spatial order of polynucleotide strands and provides different π–π stacking structure. Changes in optical properties confirmed by spectroscopy methods make DNA-ILs complexes potential biosensor applications.

Keywords: biopolymers, biosensors, cationic surfactant, DNA, DNA-gels

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Authors: Esra Alhamal

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Islamic architecture is known for the ornamental patterns that cover the architectural surfaces: floors, walls, and ceilings. This quality in Islamic buildings has long impressed other civilisation, and it is a visual language that exists across the Islamic lands. Ornamentation is divided into three types: geometry, biomorphs, and Arabic calligraphy. The focus of this study is the biomorphic ornaments. This paper will aim to define and characterise biomorphic patterns and trace their development from the 7th to the 18th centuries. Although the time period is seemingly long, the biomorphic patterns and their motifs have been consistent and supported by a geometric system underlying the free flowing, symmetrical motifs. The methodology of this paper consists of analysing and comparing biomorphic patterns from each Islamic period using rules of geometry and symmetry. The study is concluded with a table showcasing the main motifs and how they developed under each Islamic dynasty. This research is a documentation of the biomorphic language and having this record will help contemporary designers employ biomorphic ornaments thoughtfully.

Keywords: architectural surface, biomorphic patterns, Islamic patterns, Islamic ornamentation

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Authors: Monisha Isaac

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Use of molecular markers for selecting plants with desired traits has been started long back. Due to their heritable characteristics, they are useful for identification and characterization of specific genotypes. The study involves various types of molecular markers used to select multiple desired characters in plants, their properties, and advantages to improve crop productivity in adverse climatological conditions for the purpose of providing food security to fast-growing global population. The study shows that genetic similarities obtained from molecular markers provide more accurate information and the genetic diversity can be better estimated from the genetic relationship obtained from the dendrogram. The information obtained from markers assisted characterization is more suitable for the crops of economic importance like sugarcane.

Keywords: molecular markers, crop productivity, genetic diversity, genotype

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Authors: Ferid Hammami

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The molecular geometries of the possible conformations of pyruvic acid-water complexes (PA-(H₂O)ₙ = 1- 4) have been fully optimized at DFT/B3LYP/6-311G ++ (d, p) levels of calculation. Among several optimized molecular clusters, the most stable molecular arrangements obtained when one, two, three, and four water molecules are hydrogen-bonded to a central pyruvic acid molecule are presented in this paper. Apposite topological and geometrical parameters are considered as primary indicators of H-bond strength. Atoms in molecules (AIM) analysis shows that pyruvic acid can form a ring structure with water, and the molecular structures are stabilized by both strong O-H...O and C-H...O hydrogen bonds. In large clusters, classical O-H...O hydrogen bonds still exist between water molecules, and a cage-like structure is built around some parts of the central molecule of pyruvic acid. The electrostatic potential energy map (MEP) and the HOMO-LUMO molecular orbital (highest occupied molecular orbital-lowest unoccupied molecular orbital) analysis has been performed for all considered complexes.

Keywords: pyruvic acid, PA-water complex, hydrogen bonding, DFT, AIM, MEP, HOMO-LUMO

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Authors: Vemula Amalakrishna, S. Pushpavanam

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Change and motion characterize and persistently reshape the world around us, on scales from molecular to global. The subtle interplay between change (Reaction) and motion (Diffusion) gives rise to an astonishing intricate spatial or temporal pattern. These pattern formation in nature has been intellectually appealing for many scientists since antiquity. Periodic precipitation patterns, also known as Liesegang patterns (LP), are one of the stimulating examples of such self-assembling reaction-diffusion (RD) systems. LP formation has a great potential in micro and nanotechnology. So far, the research on LPs has been concentrated mostly on how these patterns are forming, retrieving information to build a universal mathematical model for them. Researchers have developed various theoretical models to comprehensively construct the geometrical diversity of LPs. To the best of our knowledge, simulation studies of LPs assume an arbitrary value of RD parameters to explain experimental observation qualitatively. In this work, existing models were studied to understand the mechanism behind this phenomenon and challenges pertaining to models were understood and explained. These models are not computationally effective due to the presence of discontinuous precipitation rate in RD equations. To overcome the computational challenges, smoothened Heaviside functions have been introduced, which downsizes the computational time as well. Experiments were performed using a conventional LP system (AgNO₃-K₂Cr₂O₇) to understand the effects of different gels and temperatures on formed LPs. The model is extended for real parameter values to compare the simulated results with experimental data for both 1-D (Cartesian test tubes) and 2-D(cylindrical and Petri dish).

Keywords: reaction-diffusion, spatio-temporal patterns, nucleation and growth, supersaturation

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Authors: Ajeevan Gautam, Gulam Anwer Khan, Pratibha Pokhrel

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Introduction: Dermatoglyphics is the science which deals with the study of dermal ridge configuration on the digits, palms and soles. It is grooved by ridges and forms variety of configurations. The aim of the study was to identify dermal ridge patterns on fingertip of hypertensive patients and in normal population and to compare patterns among them. Methods: The subjects of the study were 130 hypertensives and 130 non-hypertensives cases of Kathmandu Valley aged between 40 to 80 years. Case history was recorded after consent finger prints were taken. Different parameters as whorl, loop, arch and composite patterns were studied and analysed. Result: It revealed, increased whorl pattern in hypertensive. It showed 65.69% whorl, 29.23% loop and 5.07% arch patterns in right hand of hypertensive people. In control, it was found to be 34.46% whorl, 58.15% loop and 5.38% arch patterns respectively. Similarly in left hand 63.69% whorl, 32% loop and 4.30% arch in hypertensive group. In control group it was 60.15% as loop, 35.69% as whorl and 15% as arch. Discussion: Based on findings of the result, it was concluded that the whorl, loop and arch patterns observed as 65.69%, 29.23% and 5.07% respectively in hypertensive cases in right hand. Similarly in left hand, it was found to be 4.30% as arch, 32% as loop and 63.69% as whorl patterns, but in normotensive subjects these patterns were recorded as 36.43%, 58.15%, 5.38% in right hand and 35.69%, 60.15%, 4.15% in left hand as whorl, loop and arch respectively.

Keywords: arch, dermatoglyphics, hypertension, loop, whorl

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Authors: Mei Hong, Wei Liu, Xuemin Dai, Yanxiong Pan, Xiangling Ji

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Polyamic acid (PAA) is the precursor of polyimide (PI) prepared by a two-step method, its molecular weight and molecular weight distribution not only play an important role during the preparation and processing, but also influence the final performance of PI. However, precise characterization on molecular weight of PAA is still a challenge because of the existence of very complicated interactions in the solution system, including the electrostatic interaction, hydrogen bond interaction, dipole-dipole interaction, etc. Thus, it is necessary to establisha suitable strategy which can completely suppress these complex effects and get reasonable data on molecular weight. Herein, the gel permeation chromatography (GPC) coupled with differential refractive index (RI) and multi-angle laser light scattering (MALLS) detectors were applied to measure the molecular weight of (6FDA-DMB) PAA using different mobile phases, LiBr/DMF, LiBr/H3PO4/THF/DMF, LiBr/HAc/THF/DMF, and LiBr/HAc/DMF, respectively. It was found that combination of LiBr with HAc can shield the above-mentioned complex interactions and is more conducive to the separation of PAA than only addition of LiBr in DMF. LiBr/HAc/DMF was employed for the first time as a mild mobile phase to effectively separate PAA and determine its molecular weight. After a series of conditional experiments, 0.02M LiBr/0.2M HAc/DMF was fixed as an optimized mobile phase to measure the relative and absolute molecular weights of (6FDA-DMB) PAA prepared, and the obtained Mw from GPC-MALLS and GPC-RI were 35,300 g/mol and 125,000 g/mol, respectively. Particularly, such a mobile phase is also applicable to other PAA samples with different structures, and the final results on molecular weight are also reproducible.

Keywords: Polyamic acids, Polyelectrolyte effects, Gel permeation chromatography, Mobile phase, Molecular weight

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Authors: Ting-Ting Wen, H. C. Lin

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This paper reports a study for the light outcoupling efficiency of the PLED device. In use of a designed substrate combined with nano-line patterns in PLED device, the light outcoupling efficiency can be significantly enhanced. The designed substrate was made by UV imprinting technology, such as triangular microlens arrays on the front and periodic corrugated patterns on the back surface. The nano-line patterns in PLED device was fabricated by advanced microstamping and ink-jet printing techniques. For high angles of observation with respect to the substrate surface normal, the light out intensity of the developed PLED device is increased from 0.05 (a.u.) up to 0.69 (a.u.) at the view angle 85 degree. The designed integration leads to 64% increase of the light out intensity compared with the conventional PLED device.

Keywords: triangular microlens, corrugation patterns, nano-line patterns, PLED device, UV imprinting technology, microstamping

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Authors: Chunyang Miao, Bingxin Li, Shanglong Ning, Christopher J. B. Ford

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While it is challenging to fabricate electronic devices close to atomic dimensions in conventional top-down lithography, molecular electronics is promising to help maintain the exponential increase in component densities via using molecular building blocks to fabricate electronic components from the bottom up. It offers smaller, faster, and more energy-efficient electronic and photonic systems. A self-assembled monolayer (SAM) of molecules is a layer of molecules that self-assembles on a substrate. They are mechanically flexible, optically transparent, low-cost, and easy to fabricate. A large-area multi-layer structure has been designed and investigated by the team, where a SAM of designed molecules is sandwiched between graphene and gold electrodes. Each molecule can act as a quantum dot, with all molecules conducting in parallel. When a source-drain bias is applied, significant current flows only if a molecular orbital (HOMO or LUMO) lies within the source-drain energy window. If electrons tunnel sequentially on and off the molecule, the charge on the molecule is well-defined and the finite charging energy causes Coulomb blockade of transport until the molecular orbital comes within the energy window. This produces ‘Coulomb diamonds’ in the conductance vs source-drain and gate voltages. For different tunnel barriers at either end of the molecule, it is harder for electrons to tunnel out of the dot than in (or vice versa), resulting in the accumulation of two or more charges and a ‘Coulomb staircase’ in the current vs voltage. This nanostructure exhibits highly reproducible Coulomb-staircase patterns, together with additional oscillations, which are believed to be attributed to molecular vibrations. Molecules are more isolated than semiconductor dots, and so have a discrete phonon spectrum. When tunnelling into or out of a molecule, one or more vibronic states can be excited in the molecule, providing additional transport channels and resulting in additional peaks in the conductance. For useful molecular electronic devices, achieving the optimum orbital alignment of molecules to the Fermi energy in the leads is essential. To explore it, a drop of ionic liquid is employed on top of the graphene to establish an electric field at the graphene, which screens poorly, gating the molecules underneath. Results for various molecules with different alignments of Fermi energy to HOMO have shown highly reproducible Coulomb-diamond patterns, which agree reasonably with DFT calculations. In summary, this large-area SAM molecular junction is a promising candidate for future electronic circuits. (1) The small size (1-10nm) of the molecules and good flexibility of the SAM lead to the scalable assembly of ultra-high densities of functional molecules, with advantages in cost, efficiency, and power dissipation. (2) The contacting technique using graphene enables mass fabrication. (3) Its well-observed Coulomb blockade behaviour, narrow molecular resonances, and well-resolved vibronic states offer good tuneability for various functionalities, such as switches, thermoelectric generators, and memristors, etc.

Keywords: molecular electronics, Coulomb blokade, electron-phonon coupling, self-assembled monolayer

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Authors: Mladen Djuric, Ivan Janicijevic, Sasa Lazarevic

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One of the organizational issues is how to develop and shape decision making and knowledge management systems which will continually avoid traps of both paralyses by analyses“ and extinction by instinct“, the concepts that are a kind of tolerant limits anti-patterns which define what we can call decision making and knowledge management patterns control zone. This paper discusses potentials for development of a core base for recognizing, capturing, and analyzing anti-patterns in the educational organization, thus creating a space for improving decision making and knowledge management processes in education.

Keywords: anti-patterns, decision making, education, knowledge management

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Authors: Sanja Podunavac-Kuzmanović, Strahinja Kovačević, Lidija Jevrić, Evgenija Djurendić, Jovana Ajduković

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In the present study, the molecular modeling of a series of 24 17-picolyl and 17-picolinylidene androstane derivatives whit significant anticancer activity was carried out. Modelling of studied compounds was performed by CS ChemBioDraw Ultra v12.0 program for drawing 2D molecular structures and CS ChemBio3D Ultra v12.0 for 3D molecular modelling. The obtained 3D structures were subjected to energy minimization using molecular mechanics force field method (MM2). The cutoff for structure optimization was set at a gradient of 0.1 kcal/Åmol. Full geometry optimization was done by the Austin Model 1 (AM1) until the root mean square (RMS) gradient reached a value smaller than 0.0001 kcal/Åmol using Molecular Orbital Package (MOPAC) program. The obtained physicochemical, lipophilicity and topological descriptors were used for analysis of molecular similarities and dissimilarities applying suitable chemometric methods (principal component analysis and cluster analysis). These results are the part of the project No. 114-451-347/2015-02, financially supported by the Provincial Secretariat for Science and Technological Development of Vojvodina and CMST COST Action CM1306.

Keywords: androstane derivatives, anticancer activity, chemometrics, molecular descriptors

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Authors: Supannika Klangphukhiew, Roongnapa Srichana, Rina Patramanon

Abstract:

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

Procedia PDF Downloads 230

Authors: K. Veluraja

Abstract:

Glycan of glycolipids and glycoproteins is playing a significant role in living systems particularly in molecular recognition processes. Molecular recognition processes are attributed to their occurrence on the surface of the cell, sequential arrangement and type of sugar molecules present in the oligosaccharide structure and glyosidic linkage diversity (glycoinformatics) and conformational diversity (glycoconformatics). Molecular Dynamics Simulation study is a theoretical-cum-computational tool successfully utilized to establish glycoconformatics of glycan. The study on various oligosaccharides of glycan clearly indicates that oligosaccharides do exist in multiple conformational states and these conformational states arise due to the flexibility associated with a glycosidic torsional angle (φ,ψ) . As an example: a single disaccharide structure NeuNacα(2-3) Gal exists in three different conformational states due to the differences in the preferential value of glycosidic torsional angles (φ,ψ). Hence establishing three dimensional structural and conformational models for glycan (cartesian coordinates of every individual atoms of an oligosaccharide structure in a preferred conformation) is quite crucial to understand various molecular recognition processes such as glycan-toxin interaction and glycan-virus interaction. The gycoconformatics models obtained for various glycan through Molecular Dynamics Simulation stored in our 3DSDSCAR (3DSDSCAR.ORG) a public domain database and its utility value in understanding the molecular recognition processes and in drug design venture will be discussed.

Keywords: glycan, glycoconformatics, molecular dynamics simulation, oligosaccharide

Procedia PDF Downloads 96

Authors: Amir Bahrami

Abstract:

In the fields of chemical graph theory, molecular topology, and mathematical chemistry, a topological index or a descriptor index also known as a connectivity index is a type of a molecular descriptor that is calculated based on the molecular graph of a chemical compound. Topological indices are numerical parameters of a graph which characterize its topology and are usually graph invariant. Topological indices are used for example in the development of quantitative structure-activity relationships (QSARs) in which the biological activity or other properties of molecules are correlated with their chemical structure. In this paper some descriptor index (descriptor index) of single-walled carbon nanotubes, is determined.

Keywords: chemical graph theory, molecular topology, molecular descriptor, single-walled carbon nanotubes

Procedia PDF Downloads 294