Search results for: molecular orbital theory
5065 The Influence of Mathematic Learning Outcomes towards Physics Ability in Senior High School through Authentic Assessment System
Authors: Aida Nurul Safitri, Rosita Sari
Abstract:
Physics is science, which in its learning there are some product such as theory, fact, concept, law and formula. So that to understand physics lesson students not only need a theory or concept but also mathematical calculation to solve physics problem through formula or equation. This is can be taken from mathematics lesson which obtained by students. This research is to know the influence of mathematics learning outcomes towards physics ability in Senior High School through authentic assessment system. Based on the researches have been discussed, is obtained that mathematic lesson have an important role in physics learning but it according to one aspect only, namely cognitive aspect. In Indonesia, curriculum of 2013 reinforces displacement in the assessment, from assessment through test (measuring the competence of knowledge based on the result) toward authentic assessment (measuring the competence of attitudes, skills, and knowledge based on the process and results). In other researches are mentioned that authentic assessment system give positive responses for students to improve their motivation and increase the physics learning in the school.Keywords: authentic assessment, curriculum of 2013, mathematic, physics
Procedia PDF Downloads 2485064 The Dressing Field Method of Gauge Symmetries Reduction: Presentation and Examples
Authors: Jeremy Attard, Jordan François, Serge Lazzarini, Thierry Masson
Abstract:
Gauge theories are the natural background for describing geometrically fundamental interactions using principal and associated fiber bundles as dynamical entities. The central notion of these theories is their local gauge symmetry implemented by the local action of a Lie group H. There exist several methods used to reduce the symmetry of a gauge theory, like gauge fixing, bundle reduction theorem or spontaneous symmetry breaking mechanism (SSBM). This paper is a presentation of another method of gauge symmetry reduction, distinct from those three. Given a symmetry group H acting on a fiber bundle and its naturally associated fields (Ehresmann (or Cartan) connection, curvature, matter fields, etc.) there sometimes exists a way to erase (in whole or in part) the H-action by just reconfiguring these fields, i.e. by making a mere change of field variables in order to get new (‘composite‘) fields on which H (in whole or in part) does not act anymore. Two examples: the re-interpretation of the BEHGHK (Higgs) mechanism, on the one hand, and the top-down construction of Tractor and Penrose's Twistor spaces and connections in the framework of conformal Cartan geometry, one the other, will be discussed. They have, of course, nothing to do with each other but the dressing field method can be applied on both to get a new insight. In the first example, it turns out, indeed, that generation of masses in the Standard Model can be separated from the symmetry breaking, the latter being a mere change of field variables, i.e. a dressing. This offers an interpretation in opposition with the one usually found in textbooks. In the second case, the dressing field method applied to the conformal Cartan geometry offer a way of understanding the deep geometric nature of the so-called Tractors and Twistors. The dressing field method, distinct from a gauge transformation (even if it can have apparently the same form), is a systematic way of finding and erasing artificial symmetries of a theory, by a mere change of field variables which redistributes the degrees of freedom of the theories.Keywords: BEHGHK (Higgs) mechanism, conformal gravity, gauge theory, spontaneous symmetry breaking, symmetry reduction, twistors and tractors
Procedia PDF Downloads 2375063 The Red Persian Carpet: Iran as Semi-Periphery in China's Belt and Road Initiative-Bound World-System
Authors: Toufic Sarieddine
Abstract:
As the belt and road Initiative (henceforth, BRI) enters its 9th year, Iran and China are forging stronger ties on economic and military fronts, a development which has not only caused alarm in Washington but also risks staining China’s relationships with the oil-rich Gulf monarchies. World-systems theory has been used to examine the impact of the BRI on the current world order, with scholarship split on the capacity of China to emerge as a hegemon contending with the US or even usurping it. This paper argues the emergence of a new China-centered world-system comprised of states/areas and processes participating in the BRI and overlapping with the global world-system under (shaky) US hegemony. This world-system centers around China as core and hegemon via economic domination, capable new institutions (Shanghai Cooperation Council), legal modi operandi, the common goal of infrastructure development to rally support among developing states, and other indicators of hegemony outlined in world-systems theory. In this regard, while states like Pakistan could become peripheries to China in the BRI-bound world-system via large-scale projects such as the China-Pakistan Economic Corridor, Iran has greater capacities and influence in the Middle East, making it superior to a periphery. This paper thus argues that the increasing proximity between Iran and China sees the former becoming a semi-periphery with respect to China within the BRI-bound world-system, having economic dependence on its new core and hegemon while simultaneously wielding political and military influence on weaker states such as Iraq, Lebanon, Yemen, and Syria. The indicators for peripheralization as well as the characteristics of a semi-periphery outlined in world-systems theory are used to examine the current economic, political, and militaristic dimensions of Iran and China’s growing relationship, as well as the trajectory of these dimensions as part of the BRI-bound world-system.Keywords: belt and road initiative, China, China-Middle East relations, Iran, world-systems analysis
Procedia PDF Downloads 1555062 Sliding Mode Power System Stabilizer for Synchronous Generator Stability Improvement
Authors: J. Ritonja, R. Brezovnik, M. Petrun, B. Polajžer
Abstract:
Many modern synchronous generators in power systems are extremely weakly damped. The reasons are cost optimization of the machine building and introduction of the additional control equipment into power systems. Oscillations of the synchronous generators and related stability problems of the power systems are harmful and can lead to failures in operation and to damages. The only useful solution to increase damping of the unwanted oscillations represents the implementation of the power system stabilizers. Power system stabilizers generate the additional control signal which changes synchronous generator field excitation voltage. Modern power system stabilizers are integrated into static excitation systems of the synchronous generators. Available commercial power system stabilizers are based on linear control theory. Due to the nonlinear dynamics of the synchronous generator, current stabilizers do not assure optimal damping of the synchronous generator’s oscillations in the entire operating range. For that reason the use of the robust power system stabilizers which are convenient for the entire operating range is reasonable. There are numerous robust techniques applicable for the power system stabilizers. In this paper the use of sliding mode control for synchronous generator stability improvement is studied. On the basis of the sliding mode theory, the robust power system stabilizer was developed. The main advantages of the sliding mode controller are simple realization of the control algorithm, robustness to parameter variations and elimination of disturbances. The advantage of the proposed sliding mode controller against conventional linear controller was tested for damping of the synchronous generator oscillations in the entire operating range. Obtained results show the improved damping in the entire operating range of the synchronous generator and the increase of the power system stability. The proposed study contributes to the progress in the development of the advanced stabilizer, which will replace conventional linear stabilizers and improve damping of the synchronous generators.Keywords: control theory, power system stabilizer, robust control, sliding mode control, stability, synchronous generator
Procedia PDF Downloads 2245061 Research and Innovations in Music Teacher Training Programme in Hungary
Authors: Monika Benedek
Abstract:
Improvisation is an integral part of music education programmes worldwide since teachers recognize that improvisation helps to broaden stylistic knowledge, develops creativity and various musical skills, in particular, aural skills, and also motivates to learn music theory. In Hungary, where Kodály concept is a core element of music teacher education, improvisation has been relatively neglected subject in both primary school and classical music school curricula. Therefore, improvisation was an important theme of a one-year-long research project carried out at the Liszt Academy of Music in Budapest. The project aimed to develop the music teacher training programme, and among others, focused on testing how improvisation could be used as a teaching tool to improve students’ musical reading and writing skills and creative musical skills. Teacher-researchers first tested various teaching approaches of improvisation with numerous teaching modules in music lessons at public schools and music schools. Data were collected from videos of lessons and from teachers’ reflective notes. After analysing data and developing teaching modules, all modules were tested again in a pilot course in 30 contact lessons for music teachers. Teachers gave written feedback of the pilot programme, tested two modules by their choice in their own teaching and wrote reflecting comments about their experiences in applying teaching modules of improvisation. The overall results indicated that improvisation could be an innovative approach to teaching various musical subjects, in particular, solfege, music theory, and instrument, either in individual or in group instruction. Improvisation, especially with the application of relative solmisation and singing, appeared to have been a beneficial tool to develop various musicianship skills of students and teachers, in particular, the aural, musical reading and writing skills, and creative musical skills. Furthermore, improvisation seemed to have been a motivating teaching tool to learn music theory by creating a bridge between various musical styles. This paper reports on the results of the research project.Keywords: improvisation, Kodály concept, music school, public school, teacher training
Procedia PDF Downloads 1445060 Protection and Renewal Strategies of Historical Blocks from the Perspective of “Staged Authenticity”
Authors: Xu Yingqiang, Wang Zhongde
Abstract:
In the age of stock development, the contradiction between the protection and development of historical blocks in China has become increasingly prominent, among which how to reconcile the contradiction between tourists and local residents and inherit urban culture is an important proposition. Based on this, this paper introduces the theory of " staged authenticity ", combs its development process and related research progress, constructs an analysis and research model of historical blocks based on the theory of " staged authenticity ", and puts forward the protection and renewal strategy of historical blocks from the perspective of " staged authenticity ", which provides theoretical basis for coordinating the tourism-residence contradiction and protecting urban characteristics in the protection and renewal of historical blocks. The research holds that we should pay attention to the important value of "curtain" space, rationally arrange "curtain" and divide "foreground" and "background"; extract "props" from real history and culture to restore the authenticity of "stage" scenes; clever arrangement of tour streamline, so that all scenes are connected in series rhythmically; make the "actors" perform interactively in the "foreground" space, so as to enhance the "audience" sense of scene substitution.Keywords: historic block, protection and renewal, staged authenticity, curtain
Procedia PDF Downloads 645059 The Effect of Behavioral and Risk Factors of Investment Growth on Stock Returns
Authors: Majid Lotfi Ghahroud, Seyed Jalal Tabatabaei, Ebrahim Karami, AmirArsalan Ghergherechi, Amir Ali Saeidi
Abstract:
In this study, the relationship between investment growth and stock returns of companies listed in Tehran Stock Exchange and whether their relationship -behavioral or risk factors- are discussed. Generally, there are two perspectives; risk-based approach and behavioral approach. According to the risk-based approach due to increase investment, systemic risk and consequently the stock returns are reduced. But due to the second approach, an excessive optimism or pessimism leads to assuming stock price with high investment growth in the past, higher than its intrinsic value and the price of stocks with lower investment growth, less than its intrinsic value. The investigation period is eight years from 2007 to 2014. The sample consisted of all companies listed on the Tehran Stock Exchange. The method is a portfolio test, and the analysis is based on the t-student test (t-test). The results indicate that there is a negative relationship between investment growth and stock returns of companies and this negative correlation is stronger for firms with higher cash flow. Also, the negative relationship between asset growth and stock returns is due to behavioral factors.Keywords: behavioral theory, investment growth, risk-based theory, stock returns
Procedia PDF Downloads 1565058 Time Domain Dielectric Relaxation Microwave Spectroscopy
Authors: A. C. Kumbharkhane
Abstract:
Time domain dielectric relaxation microwave spectroscopy (TDRMS) is a term used to describe a technique of observing the time dependant response of a sample after application of time dependant electromagnetic field. A TDRMS probes the interaction of a macroscopic sample with a time dependent electrical field. The resulting complex permittivity spectrum, characterizes amplitude (voltage) and time scale of the charge-density fluctuations within the sample. These fluctuations may arise from the reorientation of the permanent dipole moments of individual molecules or from the rotation of dipolar moieties in flexible molecules, like polymers. The time scale of these fluctuations depends on the sample and its relative relaxation mechanism. Relaxation times range from some picoseconds in low viscosity liquids to hours in glasses, Therefore the TDRS technique covers an extensive dynamical process. The corresponding frequencies range from 10-4 Hz to 1012 Hz. This inherent ability to monitor the cooperative motion of molecular ensemble distinguishes dielectric relaxation from methods like NMR or Raman spectroscopy, which yield information on the motions of individual molecules. Recently, we have developed and established the TDR technique in laboratory that provides information regarding dielectric permittivity in the frequency range 10 MHz to 30 GHz. The TDR method involves the generation of step pulse with rise time of 20 pico-seconds in a coaxial line system and monitoring the change in pulse shape after reflection from the sample placed at the end of the coaxial line. There is a great interest to study the dielectric relaxation behaviour in liquid systems to understand the role of hydrogen bond in liquid system. The intermolecular interaction through hydrogen bonds in molecular liquids results in peculiar dynamical properties. The dynamics of hydrogen-bonded liquids have been studied. The theoretical model to explain the experimental results will be discussed.Keywords: microwave, time domain reflectometry (TDR), dielectric measurement, relaxation time
Procedia PDF Downloads 3365057 Investigating Role of Novel Molecular Players in Forebrain Roof-Plate Midline Invagination
Authors: Mohd Ali Abbas Zaidi, Meenu Sachdeva, Jonaki Sen
Abstract:
In the vertebrate embryo, the forebrain anlagen develops from the anterior-most region of the neural tube which is the precursor of the central nervous system (CNS). The roof plate located at the dorsal midline region of the forebrain anlagen, acts as a source of several secreted molecules involved in patterning and morphogenesis of the forebrain. One such key morphogenetic event is the invagination of the forebrain roof plate which results in separation of the single forebrain vesicle into two cerebral hemispheres. Retinoic acid (RA) signaling plays a key role in this process. Blocking RA signaling at the dorsal forebrain midline inhibits dorsal invagination and results in the absence of certain key features of this region, such as thinning of the neuroepithelium and a lowering of cell proliferation. At present we are investigating the possibility of other signaling pathways acting in concert with RA signaling to regulate this process. We have focused on BMP signaling, which we found to be active in a mutually exclusive domain to that of RA signaling within the roof plate. We have also observed that there is a change in BMP signaling activity on modulation of RA signaling indicating an antagonistic relationship between the two. Moreover, constitutive activation of BMP signaling seems to completely inhibit thinning and partially affect invagination, leaving the lowering of cell proliferation in the midline unaffected. We are employing in-silico modeling as well as molecular manipulations to investigate the relative contribution if any, of regional differences in rates of cell proliferation and thinning of the neuroepithelium towards the process of invagination. We have found expression of certain cell adhesion molecules in forebrain roof-plate whose mRNA localization across the thickness of neuroepithelium is influenced by Bmp and RA signaling, giving regional rigidity to roof plate and assisting invagination. We also found expression of certain cytoskeleton modifiers in a localized small domains in invaginating forebrain roof plate suggesting that midline invagination is under control of many factors.Keywords: bone morphogenetic signaling, cytoskeleton, cell adhesion molecules, forebrain roof plate, retinoic acid signaling
Procedia PDF Downloads 1555056 Electrophoretic Light Scattering Based on Total Internal Reflection as a Promising Diagnostic Method
Authors: Ekaterina A. Savchenko, Elena N. Velichko, Evgenii T. Aksenov
Abstract:
The development of pathological processes, such as cardiovascular and oncological diseases, are accompanied by changes in molecular parameters in cells, tissues, and serum. The study of the behavior of protein molecules in solutions is of primarily importance for diagnosis of such diseases. Various physical and chemical methods are used to study molecular systems. With the advent of the laser and advances in electronics, optical methods, such as scanning electron microscopy, sedimentation analysis, nephelometry, static and dynamic light scattering, have become the most universal, informative and accurate tools for estimating the parameters of nanoscale objects. The electrophoretic light scattering is the most effective technique. It has a high potential in the study of biological solutions and their properties. This technique allows one to investigate the processes of aggregation and dissociation of different macromolecules and obtain information on their shapes, sizes and molecular weights. Electrophoretic light scattering is an analytical method for registration of the motion of microscopic particles under the influence of an electric field by means of quasi-elastic light scattering in a homogeneous solution with a subsequent registration of the spectral or correlation characteristics of the light scattered from a moving object. We modified the technique by using the regime of total internal reflection with the aim of increasing its sensitivity and reducing the volume of the sample to be investigated, which opens the prospects of automating simultaneous multiparameter measurements. In addition, the method of total internal reflection allows one to study biological fluids on the level of single molecules, which also makes it possible to increase the sensitivity and the informativeness of the results because the data obtained from an individual molecule is not averaged over an ensemble, which is important in the study of bimolecular fluids. To our best knowledge the study of electrophoretic light scattering in the regime of total internal reflection is proposed for the first time, latex microspheres 1 μm in size were used as test objects. In this study, the total internal reflection regime was realized on a quartz prism where the free electrophoresis regime was set. A semiconductor laser with a wavelength of 655 nm was used as a radiation source, and the light scattering signal was registered by a pin-diode. Then the signal from a photodetector was transmitted to a digital oscilloscope and to a computer. The autocorrelation functions and the fast Fourier transform in the regime of Brownian motion and under the action of the field were calculated to obtain the parameters of the object investigated. The main result of the study was the dependence of the autocorrelation function on the concentration of microspheres and the applied field magnitude. The effect of heating became more pronounced with increasing sample concentrations and electric field. The results obtained in our study demonstrated the applicability of the method for the examination of liquid solutions, including biological fluids.Keywords: light scattering, electrophoretic light scattering, electrophoresis, total internal reflection
Procedia PDF Downloads 2145055 Detecting Memory-Related Gene Modules in sc/snRNA-seq Data by Deep-Learning
Authors: Yong Chen
Abstract:
To understand the detailed molecular mechanisms of memory formation in engram cells is one of the most fundamental questions in neuroscience. Recent single-cell RNA-seq (scRNA-seq) and single-nucleus RNA-seq (snRNA-seq) techniques have allowed us to explore the sparsely activated engram ensembles, enabling access to the molecular mechanisms that underlie experience-dependent memory formation and consolidation. However, the absence of specific and powerful computational methods to detect memory-related genes (modules) and their regulatory relationships in the sc/snRNA-seq datasets has strictly limited the analysis of underlying mechanisms and memory coding principles in mammalian brains. Here, we present a deep-learning method named SCENTBOX, to detect memory-related gene modules and causal regulatory relationships among themfromsc/snRNA-seq datasets. SCENTBOX first constructs codifferential expression gene network (CEGN) from case versus control sc/snRNA-seq datasets. It then detects the highly correlated modules of differential expression genes (DEGs) in CEGN. The deep network embedding and attention-based convolutional neural network strategies are employed to precisely detect regulatory relationships among DEG genes in a module. We applied them on scRNA-seq datasets of TRAP; Ai14 mouse neurons with fear memory and detected not only known memory-related genes, but also the modules and potential causal regulations. Our results provided novel regulations within an interesting module, including Arc, Bdnf, Creb, Dusp1, Rgs4, and Btg2. Overall, our methods provide a general computational tool for processing sc/snRNA-seq data from case versus control studie and a systematic investigation of fear-memory-related gene modules.Keywords: sc/snRNA-seq, memory formation, deep learning, gene module, causal inference
Procedia PDF Downloads 1205054 Comparison of Catalyst Support for High Pressure Reductive Amination
Authors: Tz-Bang Du, Cheng-Han Hsieh, Li-Ping Ju, Hung-Jie Liou
Abstract:
Polyether amines synthesize by secondary hydroxyl polyether diol play an important role in epoxy hardener. The low molecular weight product is used in low viscosity and high transparent polyamine product for the logo, ground cover, especially for wind turbine blade, while the high molecular weight products are used in advanced agricultures such as a high-speed railway. High-pressure reductive amination process is required for producing these amines. In the condition of higher than 150 atm pressure and 200 degrees Celsius temperature, supercritical ammonia is used as a reactant and also a solvent. It would be a great challenge to select a catalyst support for such high-temperature alkaline circumstance. In this study, we have established a six-autoclave-type (SAT) high-pressure reactor for amination catalyst screening, which six experiment conditions with different temperature and pressure could be examined at the same time. We synthesized copper-nickel catalyst on different shaped alumina catalyst support and evaluated the catalyst activity for high-pressure reductive amination of polypropylene glycol (PPG) by SAT reactor. Ball type gamma alumina, ball type activated alumina and pellet type gamma alumina catalyst supports are evaluated in this study. Gamma alumina supports have shown better activity on PPG reductive amination than activated alumina support. In addition, the catalysts are evaluated in fixed bed reactor. The diamine product was successfully synthesized via this catalyst and the strength of the catalysts is measured. The crush strength of blank supports is about 13.5 lb for both gamma alumina and activated alumina. The strength increases to 20.3 lb after synthesized to be copper-nickel catalyst. After test in the fixed bed high-pressure reductive amination process for 100 hours, the crush strength of the used catalyst is 3.7 lb for activated alumina support, 12.0 lb for gamma alumina support. The gamma alumina is better than activated alumina to use as catalyst support in high-pressure reductive amination process.Keywords: high pressure reductive amination, copper nickel catalyst, polyether amine, alumina
Procedia PDF Downloads 2295053 A Real-World Roadmap and Exploration of Quantum Computers Capacity to Trivialise Internet Security
Authors: James Andrew Fitzjohn
Abstract:
This paper intends to discuss and explore the practical aspects of cracking encrypted messages with quantum computers. The theory of this process has been shown and well described both in academic papers and headline-grabbing news articles, but with all theory and hyperbole, we must be careful to assess the practicalities of these claims. Therefore, we will use real-world devices and proof of concept code to prove or disprove the notion that quantum computers will render the encryption technologies used by many websites unfit for purpose. It is time to discuss and implement the practical aspects of the process as many advances in quantum computing hardware/software have recently been made. This paper will set expectations regarding the useful lifespan of RSA and cipher lengths and propose alternative encryption technologies. We will set out comprehensive roadmaps describing when and how encryption schemes can be used, including when they can no longer be trusted. The cost will also be factored into our investigation; for example, it would make little financial sense to spend millions of dollars on a quantum computer to factor a private key in seconds when a commodity GPU could perform the same task in hours. It is hoped that the real-world results depicted in this paper will help influence the owners of websites who can take appropriate actions to improve the security of their provisions.Keywords: quantum computing, encryption, RSA, roadmap, real world
Procedia PDF Downloads 1315052 Poz and Play: Exploring the Effectiveness of the Online Teleserye 'Mga Batang Poz' in Influencing the Reproductive Health Practices of Filipino Teenagers
Authors: Arlan Jay Jondonero
Abstract:
The study explores the potential of teleseryes in improving the reproductive health practices of its Filipino teenage viewers. This includes the identification of the elements of teleseryes and the conditions that make it suitable for teleseryes to influence the practices of its viewers, as well as the assessment of how the Sabido methodology was applied in other countries to see if it can be applied in the Philippine context. It discusses the historical context of teleseryes in the Philippines, which are now in the online digital media platform. The study recognizes the role of the social cognitive theory and dramatic theory in a viewer’s acquisition of better reproductive health practices and evaluates if these theories can be applied in the Philippine context. Using the quasi-experimental approach, the study aims to determine if there is a causal relationship between how the online teleserye “Mga Batang Poz” is perceived by the Filipino teenage audience through its characters and storylines and the development of the audience’s knowledge, perceptions, and behaviors surrounding HIV/AIDS. The study looked into the components of the teleserye that made it relatable to the Filipino youth, as well as factors that should be taken into consideration to significantly influence the reproductive health practices of the Filipino youth.Keywords: entertainment-education, HIV, quasi-experimental, Sabido methodology, teleserye
Procedia PDF Downloads 1155051 A New Fuzzy Fractional Order Model of Transmission of Covid-19 With Quarantine Class
Authors: Asma Hanif, A. I. K. Butt, Shabir Ahmad, Rahim Ud Din, Mustafa Inc
Abstract:
This paper is devoted to a study of the fuzzy fractional mathematical model reviewing the transmission dynamics of the infectious disease Covid-19. The proposed dynamical model consists of susceptible, exposed, symptomatic, asymptomatic, quarantine, hospitalized and recovered compartments. In this study, we deal with the fuzzy fractional model defined in Caputo’s sense. We show the positivity of state variables that all the state variables that represent different compartments of the model are positive. Using Gronwall inequality, we show that the solution of the model is bounded. Using the notion of the next-generation matrix, we find the basic reproduction number of the model. We demonstrate the local and global stability of the equilibrium point by using the concept of Castillo-Chavez and Lyapunov theory with the Lasalle invariant principle, respectively. We present the results that reveal the existence and uniqueness of the solution of the considered model through the fixed point theorem of Schauder and Banach. Using the fuzzy hybrid Laplace method, we acquire the approximate solution of the proposed model. The results are graphically presented via MATLAB-17.Keywords: Caputo fractional derivative, existence and uniqueness, gronwall inequality, Lyapunov theory
Procedia PDF Downloads 1055050 Sugar-Induced Stabilization Effect of Protein Structure
Authors: Mitsuhiro Hirai, Satoshi Ajito, Nobutaka Shimizu, Noriyuki Igarashi, Hiroki Iwase, Shinichi Takata
Abstract:
Sugars and polyols are known to be bioprotectants preventing such as protein denaturation and enzyme deactivation and widely used as a nontoxic additive in various industrial and medical products. The mechanism of their protective actions has been explained by specific bindings between biological components and additives, changes in solvent viscosities, and surface tension and free energy changes upon transfer of those components into additive solutions. On the other hand, some organisms having tolerances against extreme environment produce stress proteins and/or accumulate sugars in cells, which is called cryptobiosis. In particular, trehalose has been drawing attention relevant to cryptobiosis under external stress such as high or low temperature, drying, osmotic pressure, and so on. The function of cryptobiosis by trehalose has been explained relevant to the restriction of the intra-and/or-inter-molecular movement by vitrification or from the replacement of water molecule by trehalose. Previous results suggest that the structure and interaction between sugar and water are a key determinant for understanding cryptobiosis. Recently, we have shown direct evidence that the protein hydration (solvation) and structural stability against chemical and thermal denaturation significantly depend on sugar species and glycerol. Sugar and glycerol molecules tend to be preferentially or weakly excluded from the protein surface and preserved the native protein hydration shell. Due to the protective action of the protein hydration shell by those molecules, the protein structure is stabilized against chemical (guanidinium chloride) and thermal denaturation. The protective action depends on sugar species. To understand the above trend and difference in detail, it is essentially important to clarify the characteristics of solutions containing those additives. In this study, by using wide-angle X-ray scattering technique covering a wide spatial region (~3-120 Å), we have clarified structures of sugar solutions with the concentration from 5% w/w to 65% w/w. The sugars measured in the present study were monosaccharides (glucose, fructose, mannose) and disaccharides (sucrose, trehalose, maltose). Due to observed scattering data with a wide spatial resolution, we have succeeded in obtaining information on the internal structure of individual sugar molecules and on the correlation between them. Every sugar gradually shortened the average inter-molecular distance as the concentration increased. The inter-molecular interaction between sugar molecules was essentially showed an exclusive tendency for every sugar, which appeared as the presence of a repulsive correlation hole. This trend was more weakly seen for trehalose compared to other sugars. The intermolecular distance and spread of individual molecule clearly showed the dependence of sugar species. We will discuss the relation between the characteristic of sugar solution and its protective action of biological materials.Keywords: hydration, protein, sugar, X-ray scattering
Procedia PDF Downloads 1565049 An in silico Approach for Exploring the Intercellular Communication in Cancer Cells
Authors: M. Cardenas-Garcia, P. P. Gonzalez-Perez
Abstract:
Intercellular communication is a necessary condition for cellular functions and it allows a group of cells to survive as a population. Throughout this interaction, the cells work in a coordinated and collaborative way which facilitates their survival. In the case of cancerous cells, these take advantage of intercellular communication to preserve their malignancy, since through these physical unions they can send signs of malignancy. The Wnt/β-catenin signaling pathway plays an important role in the formation of intercellular communications, being also involved in a large number of cellular processes such as proliferation, differentiation, adhesion, cell survival, and cell death. The modeling and simulation of cellular signaling systems have found valuable support in a wide range of modeling approaches, which cover a wide spectrum ranging from mathematical models; e.g., ordinary differential equations, statistical methods, and numerical methods– to computational models; e.g., process algebra for modeling behavior and variation in molecular systems. Based on these models, different simulation tools have been developed from mathematical ones to computational ones. Regarding cellular and molecular processes in cancer, its study has also found a valuable support in different simulation tools that, covering a spectrum as mentioned above, have allowed the in silico experimentation of this phenomenon at the cellular and molecular level. In this work, we simulate and explore the complex interaction patterns of intercellular communication in cancer cells using the Cellulat bioinformatics tool, a computational simulation tool developed by us and motivated by two key elements: 1) a biochemically inspired model of self-organizing coordination in tuple spaces, and 2) the Gillespie’s algorithm, a stochastic simulation algorithm typically used to mimic systems of chemical/biochemical reactions in an efficient and accurate way. The main idea behind the Cellulat simulation tool is to provide an in silico experimentation environment that complements and guides in vitro experimentation in intra and intercellular signaling networks. Unlike most of the cell signaling simulation tools, such as E-Cell, BetaWB and Cell Illustrator which provides abstractions to model only intracellular behavior, Cellulat is appropriate for modeling both intracellular signaling and intercellular communication, providing the abstractions required to model –and as a result, simulate– the interaction mechanisms that involve two or more cells, that is essential in the scenario discussed in this work. During the development of this work we made evident the application of our computational simulation tool (Cellulat) for the modeling and simulation of intercellular communication between normal and cancerous cells, and in this way, propose key molecules that may prevent the arrival of malignant signals to the cells that surround the tumor cells. In this manner, we could identify the significant role that has the Wnt/β-catenin signaling pathway in cellular communication, and therefore, in the dissemination of cancer cells. We verified, using in silico experiments, how the inhibition of this signaling pathway prevents that the cells that surround a cancerous cell are transformed.Keywords: cancer cells, in silico approach, intercellular communication, key molecules, modeling and simulation
Procedia PDF Downloads 2495048 Managing the Cognitive Load of Medical Students during Anatomy Lecture
Authors: Siti Nurma Hanim Hadie, Asma’ Hassan, Zul Izhar Ismail, Ahmad Fuad Abdul Rahim, Mohd. Zarawi Mat Nor, Hairul Nizam Ismail
Abstract:
Anatomy is a medical subject, which contributes to high cognitive load during learning. Despite its complexity, anatomy remains as the most important basic sciences subject with high clinical relevancy. Although anatomy knowledge is required for safe practice, many medical students graduated without having sufficient knowledge. In fact, anatomy knowledge among the medical graduates was reported to be declining and this had led to various medico-legal problems. Applying cognitive load theory (CLT) in anatomy teaching particularly lecture would be able to address this issue since anatomy information is often perceived as cognitively challenging material. CLT identifies three types of loads which are intrinsic, extraneous and germane loads, which combine to form the total cognitive load. CLT describe that learning can only occur when the total cognitive load does not exceed human working memory capacity. Hence, managing these three types of loads with the aim of optimizing the working memory capacity would be beneficial to the students in learning anatomy and retaining the knowledge for future application.Keywords: cognitive load theory, intrinsic load, extraneous load, germane load
Procedia PDF Downloads 4665047 A Principal-Agent Model for Sharing Mechanism in Integrated Project Delivery Context
Abstract:
Integrated project delivery (IPD) is a project delivery method distinguished by a shared risk/rewards mechanism and multiparty agreement. IPD has drawn increasingly attention from construction industry because of its efficiency of solving adversarial problems and reliability to deliver high-performing buildings. However, some evidence showed that some project participants obtained less profit from IPD projects than the typical projects. They attributed it to the unfair IPD sharing mechanism, which resulted in additional time and cost of negotiation on the sharing fractions among project participants. The study is aimed to investigate the reward distribution by constructing a principal-agent model. Based on cooperative game theory, it is examined how to distribute the shared project rewards between client and non-client parties, and identify the sharing fractions among non-client parties. It is found that at least half of the project savings should be allocated to the non-client parties to motivate them to create more project value. Second, the client should raise his sharing fractions when the integration among project participants is efficient. In addition, the client should allocate higher sharing fractions to the non-client party who is more able. This study can help the IPD project participants make fair and motivated sharing mechanisms.Keywords: cooperative game theory, IPD, principal agent model, sharing mechanism
Procedia PDF Downloads 2925046 Competitive DNA Calibrators as Quality Reference Standards (QRS™) for Germline and Somatic Copy Number Variations/Variant Allelic Frequencies Analyses
Authors: Eirini Konstanta, Cedric Gouedard, Aggeliki Delimitsou, Stefania Patera, Samuel Murray
Abstract:
Introduction: Quality reference DNA standards (QRS) for molecular testing by next-generation sequencing (NGS) are essential for accurate quantitation of copy number variations (CNV) for germline and variant allelic frequencies (VAF) for somatic analyses. Objectives: Presently, several molecular analytics for oncology patients are reliant upon quantitative metrics. Test validation and standardisation are also reliant upon the availability of surrogate control materials allowing for understanding test LOD (limit of detection), sensitivity, specificity. We have developed a dual calibration platform allowing for QRS pairs to be included in analysed DNA samples, allowing for accurate quantitation of CNV and VAF metrics within and between patient samples. Methods: QRS™ blocks up to 500nt were designed for common NGS panel targets incorporating ≥ 2 identification tags (IDTDNA.com). These were analysed upon spiking into gDNA, somatic, and ctDNA using a proprietary CalSuite™ platform adaptable to common LIMS. Results: We demonstrate QRS™ calibration reproducibility spiked to 5–25% at ± 2.5% in gDNA and ctDNA. Furthermore, we demonstrate CNV and VAF within and between samples (gDNA and ctDNA) with the same reproducibility (± 2.5%) in a clinical sample of lung cancer and HBOC (EGFR and BRCA1, respectively). CNV analytics was performed with similar accuracy using a single pair of QRS calibrators when using multiple single targeted sequencing controls. Conclusion: Dual paired QRS™ calibrators allow for accurate and reproducible quantitative analyses of CNV, VAF, intrinsic sample allele measurement, inter and intra-sample measure not only simplifying NGS analytics but allowing for monitoring clinically relevant biomarker VAF across patient ctDNA samples with improved accuracy.Keywords: calibrator, CNV, gene copy number, VAF
Procedia PDF Downloads 1525045 In-vitro Metabolic Fingerprinting Using Plasmonic Chips by Laser Desorption/Ionization Mass Spectrometry
Authors: Vadanasundari Vedarethinam, Kun Qian
Abstract:
The metabolic analysis is more distal over proteomics and genomics engaging in clinics and needs rationally distinct techniques, designed materials, and device for clinical diagnosis. Conventional techniques such as spectroscopic techniques, biochemical analyzers, and electrochemical have been used for metabolic diagnosis. Currently, there are four major challenges including (I) long-term process in sample pretreatment; (II) difficulties in direct metabolic analysis of biosamples due to complexity (III) low molecular weight metabolite detection with accuracy and (IV) construction of diagnostic tools by materials and device-based platforms for real case application in biomedical applications. Development of chips with nanomaterial is promising to address these critical issues. Mass spectroscopy (MS) has displayed high sensitivity and accuracy, throughput, reproducibility, and resolution for molecular analysis. Particularly laser desorption/ ionization mass spectrometry (LDI MS) combined with devices affords desirable speed for mass measurement in seconds and high sensitivity with low cost towards large scale uses. We developed a plasmonic chip for clinical metabolic fingerprinting as a hot carrier in LDI MS by series of chips with gold nanoshells on the surface through controlled particle synthesis, dip-coating, and gold sputtering for mass production. We integrated the optimized chip with microarrays for laboratory automation and nanoscaled experiments, which afforded direct high-performance metabolic fingerprinting by LDI MS using 500 nL of serum, urine, cerebrospinal fluids (CSF) and exosomes. Further, we demonstrated on-chip direct in-vitro metabolic diagnosis of early-stage lung cancer patients using serum and exosomes without any pretreatment or purifications. To our best knowledge, this work initiates a bionanotechnology based platform for advanced metabolic analysis toward large-scale diagnostic use.Keywords: plasmonic chip, metabolic fingerprinting, LDI MS, in-vitro diagnostics
Procedia PDF Downloads 1625044 Social and Cognitive Stress Impact on Neuroscience and PTSD
Authors: Sadra Abbasi
Abstract:
The complex connection between psychological stress and the onset of different diseases has been an ongoing issue in the mental health field for a long time. Multiple studies have demonstrated that long-term stress can greatly heighten the likelihood of developing health issues like heart disease, cancer, arthritis, and severe depression. Recent research in cognitive science has provided insight into the intricate processes involved in posttraumatic stress disorder (PTSD), suggesting that distinct memory systems are accountable for both vivid reliving and normal autobiographical memories of traumatic incidents, as proposed by dual representation theory. This theory has important consequences for our comprehension of the neural mechanisms involved in fear and behavior related to threats, highlighting the amygdala-hippocampus-medial prefrontal cortex circuit as a crucial component in this process. This particular circuit, extensively researched in behavioral neuroscience, is essential for regulating the body's reactions to stress and trauma. This review will examine how incorporating a modern neuroscience viewpoint into an integrative case formulation offers a current way to comprehend the intricate connections among psychological stress, trauma, and disease.Keywords: social, cognitive, stress, neuroscience, behavior, PTSD
Procedia PDF Downloads 365043 Communicating Corporate Social Responsibility in Kuwait: Assessment of Environmental Responsibility Efforts and Targeted Stakeholders
Authors: Manaf Bashir
Abstract:
Corporate social responsibility (CSR) has become a tool for corporations to meet the expectations of different stakeholders about economic, social and environmental issues. It has become indispensable for an organization’s success, positive image and reputation. Equally important is how corporations communicate and report their CSR. Employing the stakeholder theory, the purpose of this research is to analyse CSR content of leading Kuwaiti corporations. No research analysis of CSR reporting has been conducted in Kuwait and this study is an attempt to redress in part this empirical deficit in the country and the region. It attempts to identify the issues and stakeholders of the CSR and if corporations are following CSR reporting standards. By analysing websites, annual and CSR reports of the top 100 Kuwaiti corporations, this study found low mentions of the CSR issues and even lower mentions of CSR stakeholders. Environmental issues were among the least mentioned despite an increasing global concern toward the environment. ‘Society’ was mentioned the most as a stakeholder and ‘The Environment’ was among the least mentioned. Cross-tabulations found few significant relationships between type of industry and the CSR issues and stakeholders. Independent sample t-tests found no significant difference between the issues and stakeholders that are mentioned on the websites and the reports. Only two companies from the sample followed reporting standards and both followed the Global Reporting Initiative. Successful corporations would be keen to identify the issues that meet the expectations of different stakeholders and address them through their corporate communication. Kuwaiti corporations did not show this keenness. As the stakeholder theory suggests, extending the spectrum of stakeholders beyond investors can open mutual dialogue and understanding between corporations and various stakeholders. However, Kuwaiti corporations focus on few CSR issues and even fewer CSR stakeholders. Kuwaiti corporations need to pay more attention to CSR and particularly toward environmental issues. They should adopt a strategic approach and allocate specialized personnel such as marketers and public relations practitioners to manage it. The government and non-profit organizations should encourage the private sector in Kuwait to do more CSR and meet the needs and expectations of different stakeholders and not only shareholders. This is in addition to reporting the CSR information professionally because of its benefits to corporate image, reputation, and transparency.Keywords: corporate social responsibility, environmental responsibility, Kuwait, stakeholder theory
Procedia PDF Downloads 1505042 Investigating University Language Teacher’s Perception of Their Identities in the Algerian Multilingual Context
Authors: Yousra Drissi
Abstract:
This research explores language teacher identity in a multilingual context where both teachers and students come from different linguistic backgrounds. It seeks to understand how teachers perceive themselves as language teachers in this context in relation to different influencing factors, both internal and external. This study is being conducted due to the importance of language teacher identity (LTI) in the university context, which is being neglected in the present literature (in an attempt to address the gap in the present literature). The broader aim of this study is to bring attention to language teacher identity along with the different influencing elements which can either promote or hinder its development. In this research, we are using the sociocultural theory and post-structural theory. This research uses the mixed methods approach to collect and analyse relevant data. A structured survey was distributed to language teachers from different universities around Algeria, followed by in-depth interviews. Results are supposed to show the different points in self-perception that these teachers share or differ in. they will also help us identify the different internal and external factors that can be of influence. However, the results of this research can be used by institutions as well as decision-makers to better understand university teachers and help them improve their teaching practices by empowering their language teacher identity, starting from teacher education programs to continuous teacher development programs.Keywords: identity, language teacher identity, multilingualism, university teacher
Procedia PDF Downloads 775041 National Agency for Control of HIV/AIDS and International Response to its Scourge in Nigeria, 2000-2010
Authors: Ugwu Blessing Nkiruka
Abstract:
This paper seeks to examine Nigerian National Agency for the control of AIDS (NACA) and international response to the control of HIV/AIDS in Nigeria. The paper adopted the Functionalist theory alongside Liberalism and Idealism, but anchored extensively on functionalism. On the response of HIV/AIDS, Functionalist theory advocated for international corporation of both intergovernmental and non-governmental organisations as the basis for the reduction of the virus. the study adopted secondary source of data i.e journals, articles, newspapers and policy briefs to discuss the reduction of the pandemic (HIV/AIDS).This paper discovered that although HIV/AIDS is a global threat, especially to developing countries where the prevalence rate is still very high, yet international governmental and non-governmental organisation have been able to collaborate with National agencies like NACA in Nigeria and respond speedily through diverse initiatives and action plans to curb the spread of the virus. The study therefore recommends greater awareness on testing and early introduction of antiretroviral therapy, proper screening of blood before transfusion, absolute faithfulness among partners. Similarly, sharing of sharp objects like needles, knives and syringes should be avoided at all cost.Keywords: HIV/AIDS, developing countries, Nigeria, international organizations, NACA
Procedia PDF Downloads 1885040 Hydroxy Safflower Yellow A (HSYA) Mediated Neuroprotective Effect against Ischemia Reperfusion (I/R) Injury in Cerebral Stroke
Authors: Sruthi Ramagiri, Rajeev T.
Abstract:
Free radical damage has been entailed as the major culprit in the ischemic stroke contributing for oxidative damage. Recent investigations on Hydroxy Safflower Yellow A (HSYA) suggested its role in cerebral ischemia and various neurodegenerative disorders with unidentified molecular mechanisms. The current study was designed to investigate putative therapeutic role and possible molecular mechanisms of HSYA administration during the onset of reperfusion in cerebral ischemia-reperfusion (I/R) injury in cerebral stroke. Cerebral stroke was achieved by focal ischemic model. HSYA (10 mg/kg) was injected intravenously via the tail vein 5 minutes before reperfusion. Losses of sensorimotor abilities were evaluated by neurological scoring, spontaneous locomotor activity, and rotarod performance. Extent of oxidative stress was evaluated by biochemical parameters i.e., malondialdehyde (MDA), Glutathione (GSH), Super Oxide Dismutase (SOD) and catalase levels. The infarct volume of brain was assessed by 2,3,5-triphenyl tetrazolium chloride (TTC) staining technique. Increased cerebral injury (I/R) was evidenced by motor impairment, increased infarct volume and elevation of MDA levels along with significant reduction in antioxidant i.e.,MDA levels along with significant reduction in antioxidant i.e., GSH, SOD and catalase levels when compared to sham control. However, post conditioning with HSYA (10 mg/kg, i.v.) at the onset of reperfusion has significantly ameliorated sensorimotor abilities, attenuated MDA levels and reduced the infarct volume as compared with vehicle treated I/R injury group. Moreover, HSYA treatments improved antioxidant enzyme levels as compared with vehicle treated I/R-injury group. In conclusion, it may be suggested that HSYA post conditioning could be novel therapeutic approach against I/R injury in cerebral stroke possibly through its anti-oxidant mechanism.Keywords: HSYA, Ischemia reperfusion injury, oxidative stress, stroke
Procedia PDF Downloads 4275039 Improving Binding Selectivity in Molecularly Imprinted Polymers from Templates of Higher Biomolecular Weight: An Application in Cancer Targeting and Drug Delivery
Authors: Ben Otange, Wolfgang Parak, Florian Schulz, Michael Alexander Rubhausen
Abstract:
The feasibility of extending the usage of molecular imprinting technique in complex biomolecules is demonstrated in this research. This technique is promising in diverse applications in areas such as drug delivery, diagnosis of diseases, catalysts, and impurities detection as well as treatment of various complications. While molecularly imprinted polymers MIP remain robust in the synthesis of molecules with remarkable binding sites that have high affinities to specific molecules of interest, extending the usage to complex biomolecules remains futile. This work reports on the successful synthesis of MIP from complex proteins: BSA, Transferrin, and MUC1. We show in this research that despite the heterogeneous binding sites and higher conformational flexibility of the chosen proteins, relying on their respective epitopes and motifs rather than the whole template produces highly sensitive and selective MIPs for specific molecular binding. Introduction: Proteins are vital in most biological processes, ranging from cell structure and structural integrity to complex functions such as transport and immunity in biological systems. Unlike other imprinting templates, proteins have heterogeneous binding sites in their complex long-chain structure, which makes their imprinting to be marred by challenges. In addressing this challenge, our attention is inclined toward the targeted delivery, which will use molecular imprinting on the particle surface so that these particles may recognize overexpressed proteins on the target cells. Our goal is thus to make surfaces of nanoparticles that specifically bind to the target cells. Results and Discussions: Using epitopes of BSA and MUC1 proteins and motifs with conserved receptors of transferrin as the respective templates for MIPs, significant improvement in the MIP sensitivity to the binding of complex protein templates was noted. Through the Fluorescence Correlation Spectroscopy FCS measurements on the size of protein corona after incubation of the synthesized nanoparticles with proteins, we noted a high affinity of MIPs to the binding of their respective complex proteins. In addition, quantitative analysis of hard corona using SDS-PAGE showed that only a specific protein was strongly bound on the respective MIPs when incubated with similar concentrations of the protein mixture. Conclusion: Our findings have shown that the merits of MIPs can be extended to complex molecules of higher biomolecular mass. As such, the unique merits of the technique, including high sensitivity and selectivity, relative ease of synthesis, production of materials with higher physical robustness, and higher stability, can be extended to more templates that were previously not suitable candidates despite their abundance and usage within the body.Keywords: molecularly imprinted polymers, specific binding, drug delivery, high biomolecular mass-templates
Procedia PDF Downloads 555038 Optimizing the Passenger Throughput at an Airport Security Checkpoint
Authors: Kun Li, Yuzheng Liu, Xiuqi Fan
Abstract:
High-security standard and high efficiency of screening seem to be contradictory to each other in the airport security check process. Improving the efficiency as far as possible while maintaining the same security standard is significantly meaningful. This paper utilizes the knowledge of Operation Research and Stochastic Process to establish mathematical models to explore this problem. We analyze the current process of airport security check and use the M/G/1 and M/G/k models in queuing theory to describe the process. Then we find the least efficient part is the pre-check lane, the bottleneck of the queuing system. To improve passenger throughput and reduce the variance of passengers’ waiting time, we adjust our models and use Monte Carlo method, then put forward three modifications: adjust the ratio of Pre-Check lane to regular lane flexibly, determine the optimal number of security check screening lines based on cost analysis and adjust the distribution of arrival and service time based on Monte Carlo simulation results. We also analyze the impact of cultural differences as the sensitivity analysis. Finally, we give the recommendations for the current process of airport security check process.Keywords: queue theory, security check, stochatic process, Monte Carlo simulation
Procedia PDF Downloads 2005037 Distance Learning in Vocational Mass Communication Courses during COVID-19 in Kuwait: A Media Richness Perspective of Students’ Perceptions
Authors: Husain A. Murad, Ali A. Dashti, Ali Al-Kandari
Abstract:
The outbreak of Coronavirus during the Spring semester of 2020 brought new challenges for the teaching of vocational mass communication courses at universities in Kuwait. Using the Media Richness Theory (MRT), this study examines the response of 252 university students on mass communication programs. A questionnaire regarding their perceptions and preferences concerning modes of instruction on vocational courses online, focusing on the four factors of MRT: immediacy of feedback, capacity to include personal focus, conveyance of multiple cues, and variety of language. The outcomes show that immediacy of feedback predicted all criterion variables: suitability of distance learning (DL) for teaching vocational courses, sentiments of students toward DL, perceptions of easiness of evaluation of DL coursework, and the possibility of retaking DL courses. Capacity to include personal focus was another positive predictor of the criterion variables. It predicted students’ sentiments toward DL and the possibility of retaking DL courses. The outcomes are discussed in relation to implications for using DL, as well as constructing an agenda for DL research.Keywords: distance learning, media richness theory, traditional learning, vocational media courses
Procedia PDF Downloads 755036 Surface Tension and Bulk Density of Ammonium Nitrate Solutions: A Molecular Dynamics Study
Authors: Sara Mosallanejad, Bogdan Z. Dlugogorski, Jeff Gore, Mohammednoor Altarawneh
Abstract:
Ammonium nitrate (NH₄NO₃, AN) is commonly used as the main component of AN emulsion and fuel oil (ANFO) explosives, that use extensively in civilian and mining operations for underground development and tunneling applications. The emulsion formulation and wettability of AN prills, which affect the physical stability and detonation of ANFO, highly depend on the surface tension, density, viscosity of the used liquid. Therefore, for engineering applications of this material, the determination of density and surface tension of concentrated aqueous solutions of AN is essential. The molecular dynamics (MD) simulation method have been used to investigate the density and the surface tension of high concentrated ammonium nitrate solutions; up to its solubility limit in water. Non-polarisable models for water and ions have carried out the simulations, and the electronic continuum correction model (ECC) uses a scaling of the charges of the ions to apply the polarisation implicitly into the non-polarisable model. The results of calculated density and the surface tension of the solutions have been compared to available experimental values. Our MD simulations show that the non-polarisable model with full-charge ions overestimates the experimental results while the reduce-charge model for the ions fits very well with the experimental data. Ions in the solutions show repulsion from the interface using the non-polarisable force fields. However, when charges of the ions in the original model are scaled in line with the scaling factor of the ECC model, the ions create a double ionic layer near the interface by the migration of anions toward the interface while cations stay in the bulk of the solutions. Similar ions orientations near the interface were observed when polarisable models were used in simulations. In conclusion, applying the ECC model to the non-polarisable force field yields the density and surface tension of the AN solutions with high accuracy in comparison to the experimental measurements.Keywords: ammonium nitrate, electronic continuum correction, non-polarisable force field, surface tension
Procedia PDF Downloads 231