Search results for: quantum chaos

Authors: Debanjan Dey, Tamal Banerjee, Kaustubha Mohanty

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Global scalar properties are calculated based on higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO) energy to study the interaction between ionic liquids with Bituminous and Anthracite coal using density function theory (DFT) method. B3LYP/6-31G* calculation predicts HOMO-LUMO energy gap, electronegativity, global hardness, global softness, chemical potential and global softness for individual compounds with their clusters. HOMO-LUMO interaction, electron delocalization, electron donating and accepting is the main source of attraction between individual compounds with their complexes. Cation used in this study: 1-butyl-1-methylpyrrolidinium [BMPYR], 1-methyl -3-propylimmidazolium [MPIM], Tributylmethylammonium [TMA] and Tributylmethylphosphonium [MTBP] with the combination of anion: bis(trifluromethylsulfonyl)imide [Tf2N], methyl carbonate [CH3CO3], dicyanamide [N(CN)2] and methylsulfate [MESO4]. Basically three-tier approach comprising HOMO/LUMO energy, Scalar quantity and infinite dilution activity coefficient (IDAC) by sigma profile generation with COSMO-RS (Conductor like screening model for real solvent) model was chosen for simultaneous interaction. [BMPYR]CH3CO3] (1-butyl-1-methylpyrrolidinium methyl carbonate) and [MPIM][CH3CO3] (1-methyl -3-propylimmidazolium methyl carbonate ) are the best effective ILs on the basis of HOMO-LUMO band gap for Anthracite and Bituminous coal respectively and the corresponding band gap is 0.10137 hartree for Anthracite coal and 0.12485 hartree for Bituminous coal. Further ionic liquids are screened quantitatively with all the scalar parameters and got the same result based on CH-π interaction which is found for HOMO-LUMO gap. To check our findings IDAC were predicted using quantum chemical based COSMO-RS methodology which gave the same trend as observed our scalar quantity calculation. Thereafter a qualitative measurement is doing by sigma profile analysis which gives complementary behavior between IL and coal that means highly miscible with each other.

Keywords: coal-ionic liquids cluster, COSMO-RS, DFT method, HOMO-LUMO interaction

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Authors: Kiyanoush Ghalavand

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We have a complex paradox in the agriculture and environment sectors in the age of technology. In the one side, the achievements of the science and information ages are shaping to come that is very dangerous than ever last decades. The progress of the past decades is historic, connecting people, empowering individuals, groups, and states, and lifting a thousand people out of land and poverty in the process. Floods are the most frequent natural hazards damaging and recurring of all disasters in Iran. Additionally, floods are morphing into new and even more devastating forms in recent years. Khuzestan and Lorestan Provinces experienced heavy rains that began on March 28, 2019, and led to unprecedented widespread flooding and landslides across the provinces. The study was based on both secondary and primary data. For the present study, a questionnaire-based primary survey was conducted. Data were collected by using a specially designed questionnaire and other instruments, such as focus groups, interview schedules, inception workshops, and roundtable discussions with stakeholders at different levels. Farmers in Khuzestan and Lorestan provinces were the statistical population for this study. Data were analyzed with several software such as ATLASti, NVivo SPSS Win, ،E-Views. According to a factorial analysis conducted for the present study, 10 groups of factors were categorized climatic, economic, cultural, supportive, instructive, planning, military, policymaking, geographical, and human factors. They estimated 71.6 percent of explanatory factors of flood management obstacles in the agricultural sector in Lorestan and Khuzestan provinces. Several recommendations were finally made based on the study findings.

Keywords: chaos theory, natural hazards, risks, environmental risks, paradox

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Authors: A. S. Obaid, K. H. T. Hassan, A. M. Asij, B. M. Salih, M. Bououdina

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Cadmium Oxide (CdO) thin films have been prepared by vacuum evaporation method on Si (111) substrate at room temperature using CdCl2 as a source of Cd. Detailed structural properties of the films are presented using XRD and SEM. The films was pure polycrystalline CdO phase with high crystallinity. The lattice constant average crystallite size of the nanocrystalline CdO thin films were calculated. SEM image confirms the formation nanostructure. Energy dispersive X-ray analysis spectra of CdO thin films shows the presence of Cd and O peaks only, no additional peaks attributed to impurities or contamination are observed.

Keywords: nanostructured CdO, solid-vapor deposition, quantum size effect, cadmium oxide

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Authors: Gayathri Devi V, Aravamudan Kannan, Amit Sircar

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In the inner fuel cycle system of a nuclear fusion reactor, the Hydrogen Isotopes Removal System (HIRS) plays a pivoted role. It enables the effective extraction of the hydrogen isotopes from the breeder purge gas which helps to maintain the tritium breeding ratio and sustain the fusion reaction. One of the components of HIRS, Cryogenic Molecular Sieve Bed (CMSB) columns with zeolites adsorbents are considered for the physisorption of hydrogen isotopes at 1 bar and 77 K. Even though zeolites have good thermal stability and reduced activation properties making them ideal for use in nuclear reactor applications, their modest capacity for hydrogen isotopes adsorption is a cause of concern. In order to enhance the adsorbent capacity in an informed manner, it is helpful to understand the adsorption phenomena at the quantum electronic structure level. Physicochemical modifications of the adsorbent material enhances the adsorption capacity through the incorporation of active sites. This may be accomplished through the incorporation of suitable metal ions in the zeolite framework. In this work, molecular hydrogen isotopes adsorption on the active sites of functionalized zeolites are investigated in detail using Density Functional Theory (DFT) study. This involves the utilization of hybrid Generalized Gradient Approximation (GGA) with dispersion correction to account for the exchange and correlation functional of DFT. The electronic energies, adsorption enthalpy, adsorption free energy, Highest Occupied Molecular Orbital (HOMO), Lowest Unoccupied Molecular Orbital (LUMO) energies are computed on the stable 8T zeolite clusters as well as the periodic structure functionalized with different active sites. The characteristics of the dihydrogen bond with the active metal sites and the isotopic effects are also studied in detail. Validation studies with DFT will also be presented for adsorption of hydrogen on metal ion functionalized zeolites. The ab-inito screening analysis gave insights regarding the mechanism of hydrogen interaction with the zeolites under study and also the effect of the metal ion on adsorption. This detailed study provides guidelines for selection of the appropriate metal ions that may be incorporated in the zeolites framework for effective adsorption of hydrogen isotopes in the HIRS.

Keywords: adsorption enthalpy, functionalized zeolites, hydrogen isotopes, nuclear fusion, physisorption

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Authors: Tokuei Sako

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Light-induced ultrafast charge transfer in low-dimensional nanostructure has been studied by a model of a few electrons confined in a 1D electrostatic potential coupled to electrodes at both ends and subjected to an ultrashort pulsed laser field. The time-propagation of the one- and two-electron wave packets has been calculated by integrating the time-dependent Schrödinger equation by the symplectic integrator method with uniform Fourier grid. The temporal behavior of the resultant light-induced current in the studied systems has been discussed with respect to the central frequency and pulse width of the applied laser fields.

Keywords: pulsed laser field, nanowire, wave packet, quantum dots, conductivity

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Authors: Esmat Mohammadinasab, Mostafa Sadeghi

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In this study are computed some thermodynamic properties such as entropy and specific heat capacity, enthalpy, entropy and gibbs free energy in 10 type different Aminoacids using Gaussian software with DFT method and 6-311G basis set. Then some topological indices such as Wiener, shultz are calculated for mentioned molecules. Finaly is showed relationship between thermodynamic peoperties and above topological indices and with different curves is represented that there is a good correlation between some of the quantum properties with topological indices of them. The instructive example is directed to the design of the structure-property model for predicting the thermodynamic properties of the amino acids which are discussed here.

Keywords: amino acids, DFT Method, molecular descriptor, thermodynamic properties

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Authors: A. Dehghani, S. Shirin

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We propose in this article a new configuration of quantum states, |α, β> := |α>×|β>. Which are composed of vector products of two different copies of spin coherent states, |α> and |β>. Some mathematical as well as physical properties of such states are discussed. For instance, it has been shown that the cross products of two coherent vectors remain coherent again. They admit a resolution of the identity through positive definite measures on the complex plane. They represent packets similar to the true coherent states, in other words we would not expect to take spin squeezing in any of the field quadratures Lˆx, Lˆy and Lˆz. Depending on the particular choice of parameters in the above scenarios, they can be converted into the so-called Dicke states which minimize the uncertainty relations of each pair of the angular momentum components.

Keywords: vector (Cross-)products, minimum uncertainty, angular momentum, measurement, Dicke states

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Authors: Tissa Ravinda Perera

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An open economic policy was introduced by Sri Lanka in 1977, before many other countries in Asia to align her economy to world economic trends and it was affected indigenous businesses since they had to compete with foreign products, processes, technology, innovations and businesses. The year 2010 was a milestone in Sri Lankan history to achieve the developmental goals when Foxbuisness rated Sri Lanka as the best performing global economy. However, Sri Lanka missed her chances of achieving development with the political and social chaos, consequent the regime change in 2015. This paper argues that to support the development of the country, Sri Lanka must develop an entrepreneurial culture. In this endeavor, creativity and innovation will play a pivotal role to achieve the desired level of development. In this study, it was used secondary data from various local and international sources to understand and explore the existing scenario of Sri Lankan economy, state of entrepreneurial culture and innovation, and challenges and competencies for the development of an entrepreneurial culture in Sri Lanka. The data was collected from secondary sources were depicted in tables in this paper in a meaningful manner. Based on the tables many findings were aroused and conclusions were made to support the argument in this paper. This paper revealed that the development of an entrepreneurial culture has to be associated with creativity and innovation to gain a competitive advantage over the development strategies of other countries. It is exposed that an entrepreneurial culture will help minorities, women and underprivileged societies to empower themselves. This product will help to confront and manage youth unrest which has created anarchy in the country from time to time. Throughout this paper, it was highlighted the past, present and future scenario of Sri Lankan economy along with modification to be done to it through the development of an entrepreneur culture in light of innovation and creativity to achieve the desired level of development.

Keywords: economy, industry, creativity, innovation, entrepreneurship, entrepreneurial culture

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Authors: Bingying Liu, Dandong Ge, Xinlan Zhang, Haoyang Liang

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Over the past two years, a new generation of No-Pile Bike sharing, represented by the Ofo, Mobike and HelloBike, has sprung up in various cities in China, and spread rapidly in countries such as Britain, Japan, the United States and Singapore. As a new green public transportation mode, bike sharing can bring a series of benefits to urban space. At first, this paper analyzes the specific impact of bike sharing on urban space in China. Based on the market research and data analyzing, it is found that bike sharing can improve the quality of urban space in three aspects: expanding the radius of public transportation service, filling service blind spots, alleviating urban traffic congestion, and enhancing the vitality of urban space. On the other hand, due to the immature market and the imperfect system, bike sharing has gradually revealed some difficulties, such as parking chaos, malicious damage, safety problems, imbalance between supply and demand, and so on. Then the paper investigates the characteristics of shared bikes, business model, operating mechanism on Chinese market currently. Finally, in order to make bike sharing serve urban construction better, this paper puts forward some specific countermeasures from four aspects. In terms of market operations, it is necessary to establish a public-private partnership model and set up a unified bike-sharing integrated management platform. From technical methods level, the paper proposes to develop an intelligent parking system for regulating parking. From policy formulation level, establishing a bike-sharing assessment mechanism would strengthen supervision. As to urban planning, sharing data and redesigning slow roadway is beneficial for transportation and spatial planning.

Keywords: bike sharing, impact analysis, improvement strategy, urban space

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Authors: Ishtiaq Ahmad Gondal, Mubasher Hussain

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Although the world always has spent a lot to counter the terror, thousands of millions of dollars have been spent in this regard after 9/11 that result to thwart some dangerous plots of terrorists. It is also un-ignorable that the terrorists, keeping the counterterrorist actions in their mind, always planned new ways for their operations, yet there is one thing still common in most terrorists' attacks: to use the label of religion, regardless any specific religion, in any form. The terrorism, in past few years, has also hit state's security, its consistency and coherence for achieving their cultural, political and military objectives. So, if they are not treated harshly for making the people's minds and their society dirty they will continue spreading chaos, anarchy and destruction among the ignorant and innocent people. Australia is doing its best to eliminate terrorism by using different tools such as by educating people and reducing poverty. There is still need to improve the tool of education as it can be used as one of the most effective tools to counter the terrorism. It is, as this paper will highlight, the need of contemporary time for establishing some high level educational centers that can educate people and keep them safe from any kind of terror incident. This study also concluded that common man, to keep himself saved from such activities and incidents, can be educated through public awareness movements and campaigns on media and at social gatherings. There is, according to the study, a need to reorganize the curriculum taught in different educational institutions especially in Islamic Schools (Madāris) that are assumed by some western writers as place of extremists, for the better understanding of moral and social obligations, fundamental rights, religious beliefs as well as cultural and social values to promote social justice and equality. This paper is an attempt to show the role of the Sheikh Zayed Islamic Centre in this regard.

Keywords: social justice, counterterrorism, educational policy, religion, peace, terrorism

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Authors: Mballa Abanda Luc Aurelien Serge, Henda Gnakate Biba, Kuate Guemo Romaric, Akono Rufine Nicole, Zabotom Yaya Fadel Biba, Petfiang Sidonie, Bella Suzane Jenifer

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The main hypotheses proposed around the definition of the syllable and of music, of the common origin of music and language, should lead the reader to reflect on the cross-cutting questions raised by the debate on the notion of universals in linguistics and musicology. These are objects of controversy, and there lies its interest: the debate raises questions that are at the heart of theories on language. It is an inventive, original, and innovative research thesis. A contribution to the theoretical, musicological, ethno musicological, and linguistic conceptualization of languages, giving rise to the practice of interlocution between the social and cognitive sciences, the activities of artistic creation, and the question of modeling in the human sciences: mathematics, computer science, translation automation, and artificial intelligence. When you apply this theory to any text of a folksong of a world-tone language, you do not only piece together the exact melody, rhythm, and harmonies of that song as if you knew it in advance but also the exact speaking of this language. The author believes that the issue of the disappearance of tonal languages and their preservation has been structurally resolved, as well as one of the greatest cultural equations related to the composition and creation of tonal, polytonal, and random music. The experimentation confirming the theorization, I designed a semi-digital, semi-analog application that translates the tonal languages of Africa (about 2,100 languages) into blues, jazz, world music, polyphonic music, tonal and anatonal music, and deterministic and random music). To test this application, I use music reading and writing software that allows me to collect the data extracted from my mother tongue, which is already modeled in the musical staves saved in the ethnographic (semiotic) dictionary for automatic translation ( volume 2 of the book). The translation is done (from writing to writing, from writing to speech, and from writing to music). Mode of operation: you type a text on your computer, a structured song (chorus-verse), and you command the machine a melody of blues, jazz, and world music or variety, etc. The software runs, giving you the option to choose harmonies, and then you select your melody.

Keywords: language, music, sciences, quantum entenglement

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Authors: Mohamed Abd Esselem Dems, Souhila Laib, Nadjia Latelli, Nadia Ouddai

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In this work, we have developed QSAR model for Relative Binding Affinity (RBA) of a large diverse set of estradiol among these derivatives, the organometallic derivatives. By dividing the dataset into a training set of 24 compounds and a test set of 6 compounds. The DFT method was used to calculate quantum chemical descriptors and physicochemical descriptors (MR and MLOGP) were performed using E-Dragon. All the validations indicated that the QSAR model built was robust and satisfactory (R2 = 90.12, Q2LOO = 86.61, RMSE = 0.272, F = 60.6473, Q2ext =86.07). We have therefore apply this model to predict the RBA, for two isomers β and α wherein Mn(CO)3 complex with the aromatic ring of estradiol, and the two isomers show little appreciation for the estrogenic receptor (RBAβ = 1.812 and RBAα = 1.741).

Keywords: DFT, estradiol, haptotropic rearrangement, QSAR, relative binding affinity

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Authors: Waroton Paisuwan, Mongkol Sukwattanasinitt, Mamoru Tobisu, Anawat Ajavakom

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Novel dihydroquinoline derivatives (DHP and DHP-OH) were synthesized in one pot via a tandem trimerization-cyclization of methylpropiolate. DHP and DHP-OH possess strong blue fluorescence with high quantum efficiencies over 0.70 in aqueous media. DHP-OH displays a remarkable fluorescence quenching selectively to the presence of Au3+ through the oxidation of dihydropyridine to pyridinium ion as confirmed by NMR and HRMS. DHP-OH was used to demonstrate the quantitative analysis of Au3+ in water samples with the limit of detection of 33 ppb and excellent recovery (>95%). This fluorescent probe was also applied for the determination of Au3+ residue in the gold nanoparticle solution and a paper-based sensing strip for the on-site detection of Au3+.

Keywords: Gold(III) ion detection, Fluorescent sensor, Fluorescence quenching, Dihydropyridine, Gold nanoparticles (AuNPs)

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Authors: Alexandra Amling, Emina Sadic

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The migration routes linking the Horn of Africa to Europe shift in response to political and humanitarian developments across the region. Abrupt changes to those routes can have profound effects on the relative ease of movement and the well-being of migrants. Somali migrants have traditionally been able to rely on a sophisticated, well-established, and reliable network of smugglers to facilitate their journey through the Sahel to Libya, but changes to the routes have undermined those networks. Recently, these shifts have made the journey from Somalia to Europe much more perilous. As the Libyan coast guard intensifies its efforts to stymie boats leaving its coast for Italian shores, arrivals in Spain are trending upwards. This paper thus, will examine how the instability in transit countries that are most commonly used by Somali migrants has had an impact on the reliability of their massive network of smuggling, and how resurgence in the Western route toward Spain provides a potentially new opportunity to reach Europe—a route that has rarely been used by the Somali migrant population in the past. First, the paper will discuss what scholars have called the pastoralist, nomadic tradition of Somalis which reportedly has allowed them to endure the long journeys from Somalia to their chosen destinations. Facilitated by relatives or clan affiliation, Somali migrants have historically been able to rely on a smuggling network that – at least tangentially – provided more security nets during their travels. Given the violence and chaos that unfolded both in Libya and Yemen in 2011 and 2015, respectively, the paper will, secondly, examine which actors in smuggling hubs increase the vulnerabilities of Somalis, pushing them to consider other routes. As a result, this paper will consider to what extent Somalis could follow the stream of other migrants to Algeria and Morocco to enter Europe via Spain. By examining one particular group of migrants and the nature and limitations of the networks associated with their movements, the paper will demonstrate the resilience and adaptability of both the migrants and the networks regardless of the ever-changing nature of migration routes and actors.

Keywords: Europe, migration, smuggling networks, Somalia

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Authors: M. Sikoń, E. Bidzińska

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An attempt to apply EPR (Electron Paramagnetic Resonance) spectroscopy to experimental analysis of the mechanical state of the loaded material is considered in this work. Theory concerns the participation of electrons in transfer of mechanical action. The model of measurement is shown by applying classical mechanics and quantum mechanics. Theoretical analysis is verified using EPR spectroscopy twice, once for the free spacemen and once for the mechanical loaded spacemen. Positive results in the form of different spectra for free and loaded materials are used to describe the mechanical state in continuum based on statistical mechanics. Perturbation of the optical electrons in the field of the mechanical interactions inspires us to propose new optical properties of the materials with mechanical stresses.

Keywords: Cosserat medium, EPR spectroscopy, optical active electrons, optical activity

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Authors: Josef Brychta, Jiri Kratochvil, Marek Pagac

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The group of progressive cutting materials can include non-traditional, emerging and less-used materials that can be an efficient use of cutting their lead to a quantum leap in the field of machining. This is essentially a “superhard” materials (STM) based on polycrystalline diamond (PCD) and polycrystalline cubic boron nitride (PCBN) cutting performance ceramics and development is constantly "perfecting" fine coated cemented carbides. The latter cutting materials are broken down by two parameters, toughness and hardness. A variation of alloying elements is always possible to improve only one of each parameter. Reducing the size of the core on the other hand doing achieves "contradictory" properties, namely to increase both hardness and toughness.

Keywords: grained cutting materials difficult to machine materials, optimum utilization, mechanic, manufacturing

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Authors: Ilona Copik

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The aim of this study is to analyze the representation of memories of the forced displacement of Poles and Germans from the eastern territories in 1945 as depicted by Polish and German feature films between the years 1945-1960. The aftermath of World War II and the Allied agreements concluded at Yalta and Potsdam (1945) resulted in changes in national borders in Central and Eastern Europe and the large-scale transfer of civilians. The westward migration became a symbol of the new post-war division of Europe, new spheres of influence separated by the Iron Curtain. For years it was a controversial topic in both Poland and Germany due to the geopolitical alignment (the socialist East and capitalist West of Europe), as well as the unfinished debate between the victims and perpetrators of the war. The research premise is to take a comparative view of the conflicted cultures of Polish and German memory, to reflect on the possibility of an international dialogue about the past recorded in film images, and to discover the potential of film as a narrative warning against totalitarian inclinations. Until now, films made between 1945 and 1960 in Poland and the German occupation zones have been analyzed mainly in the context of artistic strategies subordinated to ideology and historical politics. In this study, the intention is to take a critical approach leading to the recognition of how films work as collective memory media, how they reveal the mechanisms of memory/forgetting, and what settlement topoi and migration myths they contain. The main hypothesis is that feature films about forced displacement, in addition to the politics of history - separate in each country - reveal comparable transnational individual experiences: the chaos of migration, the trauma of losing one's home, the conflicts accompanying the familiar/foreign, the difficulty of cultural adaptation, the problem of lost identity, etc.

Keywords: forced displacement, Polish and German cinema, war victims, World War II

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Authors: N. P. Bhandary, R. C. Tiwari, R. Yatabe

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The research employs finite element method to evaluate the stability of roadside settlements slopes from Barpak to Yamagaon through Laprak village of Gorkha, Nepal after the 7.8Mw 2015 Barpak, Gorkha, Nepal earthquake. It includes three major villages of Gorkha, i.e., Barpak, Laprak and Yamagaun that were devastated by 2015 Gorkhas’ earthquake. The road head distance from the Barpak to Laprak and Laprak to Yamagaun are about 14 and 29km respectively. The epicentral distance of main shock of magnitude 7.8 and aftershock of magnitude 6.6 were respectively 7 and 11 kilometers (South-East) far from the Barpak village nearer to Laprak and Yamagaon. It is also believed that the epicenter of the main shock as said until now was not in the Barpak village, it was somewhere near to the Yamagaun village. The chaos that they had experienced during the earthquake in the Yamagaun was much more higher than the Barpak. In this context, we have carried out a detailed study to investigate the stability of Yamagaun settlements slope as a case study, where ground fissures, ground settlement, multiple cracks and toe failures are the most severe. In this regard, the stability issues of existing settlements and proposed road alignment, on the Yamagaon village slope are addressed, which is surrounded by many newly activated landslides. Looking at the importance of this issue, field survey is carried out to understand the behavior of ground fissures and multiple failure characteristics of the slopes. The results suggest that the Yamgaun slope in Profile 2-2, 3-3 and 4-4 are not safe enough for infrastructure development even in the normal soil slope conditions as per 2, 3 and 4 material models; however, the slope seems quite safe for at Profile 1-1 for all 4 material models. The result also indicates that the first three profiles are marginally safe for 2, 3 and 4 material models respectively. The Profile 4-4 is not safe enough for all 4 material models. Thus, Profile 4-4 needs a special care to make the slope stable.

Keywords: earthquake, finite element method, landslide, stability

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Authors: Hamidreza Fazlollahi

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The Re ́nyi entropy comprises a group of data estimates that sums up the well-known Shannon entropy, acquiring a considerable lot of its properties. It appears as unqualified and restrictive entropy, relative entropy, or common data, and has found numerous applications in information theory. In the Re ́nyi’s argument, the area law of the black hole entropy plays a significant role. However, the total entropy can be modified by some quantum effects, motivated by the randomness of a system. In this note, by employing this modified entropy relation, we have derived corrections to Friedmann equations. Taking this entropy associated with the apparent horizon of the Friedmann-Robertson-Walker Universe and assuming the first law of thermodynamics, dE=T_A (dS)_A+WdV, satisfies the apparent horizon, we have reconsidered expanding Universe. Also, the second thermodynamics law has been examined.

Keywords: Friedmann equations, dark energy, first law of thermodynamics, Reyni entropy

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Authors: Eunae Lee, Oh-Kuen Kwon, Ki-Sub Kim, Jeong Won Kang

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We investigated the dynamic properties of graphene-nanoribbon (GNR) memory encapsulating graphene-nanoflake (GNF) shuttle in the potential to be applicable as a non-volatile random access memory via molecular dynamics simulations. This work explicitly demonstrates that the GNR encapsulating the GNF shuttle can be applied to nonvolatile memory. The potential well was originated by the increase of the attractive vdW energy between the GNRs when the GNF approached the edges of the GNRs. So the bistable positions were located near the edges of the GNRs. Such a nanoelectromechanical non-volatile memory based on graphene is also applicable to the development of switches, sensors, and quantum computing.

Keywords: graphene nanoribbon, graphene nanoflake, shuttle memory, molecular dynamics

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Authors: Guillermo E. Quintero, Edwin G. Perez, Oriel Sanchez, Christian Espinosa-Bustos, Denis Fuentealba, Margarita E. Aliaga

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Bisulfite ion (HSO3-) has been used as a preservative in food, drinks, and medication. However, it is well-known that HSO3- can cause health problems like asthma and allergic reactions in people. Due to the above, the development of analytical methods for detecting this ion has gained great interest. In line with the above, the current use of colorimetric and/or fluorescent probes as a detection technique has acquired great relevance due to their high sensitivity and accuracy. In this context, 2-quinolinone derivatives have been found to possess promising activity as antiviral agents, sensitizers in solar cells, antifungals, antioxidants, and sensors. In particular, 7-(diethylamino)-2-quinolinone derivatives have attracted attention in recent years since their suitable photophysical properties become promising fluorescent probes. In Addition, there is evidence that photophysical properties and reactivity can be affected by the study medium, such as micellar media. Based on the above background, 7-(diethylamino)-2-quinolinone derivatives based chalcone will be able to be incorporated into a cationic micellar environment (Cetyltrimethylammonium bromide, CTAB). Furthermore, the supramolecular control induced by the micellar environment will increase the reactivity of these derivatives towards nucleophilic analytes such as HSO3- (Michael-type addition reaction), leading to the generation of new colorimetric and/or fluorescent probes. In the present study, two derivatives of 7-(diethylamino)-2-quinolinone based chalcone DQD1-2 were synthesized according to the method reported by the literature. These derivatives were structurally characterized by 1H, 13C NMR, and HRMS-ESI. In addition, UV-VIS and fluorescence studies determined absorption bands near 450 nm, emission bands near 600 nm, fluorescence quantum yields near 0.01, and fluorescence lifetimes of 5 ps. In line with the foregoing, these photophysical properties aforementioned were improved in the presence of a cationic micellar medium using CTAB thanks to the formation of adducts presenting association constants of the order of 2,5x105 M-1, increasing the quantum yields to 0.12 and the fluorescence lifetimes corresponding to two lifetimes near to 120 and 400 ps for DQD1 and DQD2. Besides, thanks to the presence of the micellar medium, the reactivity of these derivatives with nucleophilic analytes, such as HSO3-, was increased. This was achieved through kinetic studies, which demonstrated an increase in the bimolecular rate constants in the presence of a micellar medium. Finally, probe DQD1 was chosen as the best sensor since it was assessed to detect HSO3- with excellent results.

Keywords: bisulfite detection, cationic micelle, colorimetric probes, quinolinone derivatives

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Authors: Chandrabati Chakraborty

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The progressive emergence, in the course of the evolution of life, mind and personality, requires us to assume a creative Principle operating timeless Reality in the temporal. The difference between Western philosophy and that of India, concerns the origin and the purpose of the philosophical enquiry. While the former wonders at the external world, the latter is awareness of perennial suffering associated with human existence. The present world suffers from a basic form of rootlessness,reflecting many psychological, philosophical studies. Alienation,a major theme of human condition in the contemporary epoch has emerged as natural consequences of existential predicament. As Edmund Fuller also observes that individuals suffer not only from famine, ruin or even war but also from devastating inner problems, which are that of estrangement, hopelessness and utter despair. This existentialism is thus considered by Jean Wahl as the “Philosophies of existence”.The post world war scenario well analyses the chaos,annihilation,frustration and anguished estrangement. In such conditions when the West cries out , “What is there?I know first of all that I am.But who am I?.....I am sepeated.What I am seperated from I cannot name it. But I am seperated.”(Dostoevsky:The Confession), Vedantic philosophy looks upon the Pilgrim’s Progress of Humanity as being essentially one,operationg squarely within the bounds of reality, reflecting a basic human experience, outbraving indecorous dictims that have failed to give due honour to human beings,echoing for centuries the Sanskrit slokas with ultimate certitude: II Esa Atma samaha plusina samo masakena samo nagena sama ebhis tribhir lokaih.....sama nena sarvena II (The Atman (Divine Soul) is the same in the ant, the same in the gnat, the same in the elephant, the same in these three worlds....the same in the whole Universe). The present paper aims at a comparative study of cultural and philosophical expression taking into view extensive illustrations from Western Philosophers and The Vedantic,Upanishadic lores of Indian philosophy.

Keywords: existentialism, Vedanta, philosophy, absurdism

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Authors: Salah Menouar, Sara Hassoul

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The dynamic of time-dependent three coupled oscillators is studied through an approach based on decoupling of them using the unitary transformation method. From a first unitary transformation, the Hamiltonian of the complicated original system is transformed to an equal but a simple one associated with the three coupled oscillators of which masses are unity. Finally, we diagonalize the matrix representation of the transformed hamiltonian by using a unitary matrix. The diagonalized Hamiltonian is just the same as the Hamiltonian of three simple oscillators. Through these procedures, the coupled oscillatory subsystems are completely decoupled. From this uncouplement, we can develop complete dynamics of the whole system in an easy way by just examining each oscillator independently. Such a development of the mechanical theory can be done regardless of the complication of the parameters' variations.

Keywords: schrödinger equation, hamiltonian, time-dependent three coupled oscillators, unitary transformation

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Authors: Feng Wang, Vladislav Vasilyev

Abstract:

Ferrocene (Fe(C5H5)2, i.e., di-cyclopentadienyle iron (FeCp2) or Fc) is a unique example of ‘wrong but seminal’ in chemistry history. It has significant applications in a number of areas such as homogeneous catalysis, polymer chemistry, molecular sensing, and nonlinear optical materials. However, the ‘molecular carousel’ has been a ‘notoriously difficult example’ and subject to long debate for its conformation and properties. Ferrocene is a dynamic molecule. As a result, understanding of the dynamical properties of ferrocene is very important to understand the conformational properties of Fc. In the present study, molecular dynamic (MD) simulations are performed. In the simulation, we use 5 geometrical parameters to define the overall conformation of Fc and all the rest is a thermal noise. The five parameters are defined as: three parameters d---the distance between two Cp planes, α and δ to define the relative positions of the Cp planes, in which α is the angle of the Cp tilt and δ the angle the two Cp plane rotation like a carousel. Two parameters to position the Fe atom between two Cps, i.e., d1 for Fe-Cp1 and d2 for Fe-Cp2 distances. Our preliminary MD simulation discovered the five parameters behave differently. Distances of Fe to the Cp planes show that they are independent, practically identical without correlation. The relative position of two Cp rings, α, indicates that the two Cp planes are most likely not in a parallel position, rather, they tilt in a small angle α≠ 0°. The mean plane dihedral angle δ ≠ 0°. Moreover, δ is neither 0° nor 36°, indicating under those conditions, Fc is neither in a perfect eclipsed structure nor a perfect staggered structure. The simulations show that when the temperature is above 80K, the conformers are virtually in free rotations, A very interesting result from the MD simulation is the five C-Fe bond distances from the same Cp ring. They are surprisingly not identical but in three groups of 2, 2 and 1. We describe the pentagon formed by five carbon atoms as ‘turtle swimming’ for the motion of the Cp rings of Fc as shown in their dynamical animation video. The Fe- C(1) and Fe-C(2) which are identical as ‘the turtle back legs’, Fe-C(3) and Fe-C(4) which are also identical as turtle front paws’, and Fe-C(5) ---’the turtle head’. Such as ‘turtle swimming’ analog may be able to explain the single substituted derivatives of Fc. Again, the mean Fe-C distance obtained from MD simulation is larger than the quantum mechanically calculated Fe-C distances for eclipsed and staggered Fc, with larger deviation with respect to the eclipsed Fc than the staggered Fc. The same trend is obtained for the five Fe-C-H angles from same Cp ring of Fc. The simulated mean IR spectrum at 7K shows split spectral peaks at approximately 470 cm-1 and 488 cm-1, in excellent agreement with quantum mechanically calculated gas phase IR spectrum for eclipsed Fc. As the temperature increases over 80K, the clearly splitting IR spectrum become a very board single peak. Preliminary MD results will be presented.

Keywords: ferrocene conformation, molecular dynamics simulation, conformer orientation, eclipsed and staggered ferrocene

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Authors: Mosaad Hamouda, Kamal Khalaf, Zaker Mousa

Abstract:

National projects are considered Egypt's future vision in investing its various resources and the best way to bring about a developmental renaissance that constitutes a quantum leap because of its developmental impact on the planning regions, which it achieves in attracting and localizing investments to achieve urban development, and what this has a noticeable impact on dividing those regions in order to achieve a developmental balance or at least reduce the severity of the disparities between them, by measuring the impact of these projects, which appear in the per capita share of the various developmental variables, and also analyzing global and local experiences so that a balanced division of the country’s regions can be reached, and the research finds a set of planning foundations that are compatible with the settlement of these national projects in the future.

Keywords: national projects, regional development, division of regions, development disparities

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Authors: J. J. Peña, J. Morales, J. García-Ravelo, L. Arcos-Díaz

Abstract:

The Point canonical transformation method is applied for solving the Schrödinger equation with position-dependent mass. This class of problem has been solved for continuous mass distributions. In this work, a staggered mass distribution for the case of a free particle in an infinite square well potential has been proposed. The continuity conditions as well as normalization for the wave function are also considered. The proposal can be used for dealing with other kind of staggered mass distributions in the Schrödinger equation with different quantum potentials.

Keywords: free particle, point canonical transformation method, position-dependent mass, staggered mass distribution

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Authors: Yew Mun Yip, Dawei Zhang

Abstract:

Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

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Authors: Munaza Mubeen

Abstract:

The colonial Urdu literature has played a significant role in uplifting the overall status of the Indians. Taking example of the Bhopal State, the contribution of the Royal ladies holds no match in the contemporary age. Similarly, the efforts of the Begamat-e-Bhopal in the field of education had been acknowledged across the Sub-continent. It had been noticed that with the downfall of the Mughal Empire at the hands of the British Raj, the local culture in the Indian sub-continent in general and in Bhopal State in proper got deteriorated. This led to uncertainty, chaos and an anti-British sentiment which created hatred against them in the entire sub-continent. Likely, in Bhopal State, the role of women in field of education also vanished. However, this change was felt by the ladies in the Royal Household where they struggled for restoration of the status quo with their personal efforts. The prominent contributors from the Royal household included Qudseya Begum, Nawab Sikander Begum, Nawab Shah Jahan Begum and Nawab Sultan Johan-they are known as Begamat-i-Bhopal. They established schools, colleges and universities to impart formal and non-formal education respectively. Their systematic approach and continued efforts constituted a dynamic aspect of women’ empowerment. Focused on the female education, however, one of the by-products of their efforts was an introduction of socio-cultural and politico-religious awareness among the middle class womenfolk. Unfortunately, the role of these Bagamat-i-Bhopal has been left untouched or ignored by the academic scholars. This study critically analyzed the role of Beghamat-i-Bhopal regarding female education in Hindustan in general and in Bhopal in particular. Similarly, the contribution of the contemporary writers in development of female education in Bhopal has also been discussed in this paper. This paper is based on the 'historico-textual' approach following structural reason which has established a justifiable argument. The researcher, therefore, has taken into consideration all the chronological nuances in order to accord greater visibility to the contents. The data has been described, analyzed and interpreted inclusively and in generalized manner.

Keywords: colonialism, Begamaat e Bhopal, female education, State of Bhopal

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Authors: Nima E. Gorji

Abstract:

The performance and characteristics of a hybrid heterojunction single-walled carbon nanotube and GaAs solar cell is modelled and numerically simulated using AMPS-1D device simulation tool. The device physics and performance parameters with different junction parameters are analysed. The results suggest that the open-circuit voltage changes very slightly by changing the work function, acceptor and donor density while the other electrical parameters reach to an optimum value. Increasing the concentration of a discrete defect density in the absorber layer decreases the electrical parameters. The current-voltage characteristics, quantum efficiency, band gap and thickness variation of the photovoltaic response will be quantitatively considered.

Keywords: carbon nanotube, GaAs, hybrid solar cell, AMPS-1D modelling

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Authors: Igbekoyi Olusola Esther, Olurankinse Felix

Abstract:

This paper examined the factors that militate against Will writing among entrepreneurs in Ondo State Nigeria and the effect of intestate death on business continuity after the exit of the entrepreneurs. The paper was written with a view to providing information on the reasons why intestate death is common among entrepreneurs in Ondo State and the effects on continuity of business after death of the initial owners. Data were obtained from primary source through the administration of questionnaires to entrepreneurs drawn from 50 registered manufacturing companies. These companies have been in existence for a minimum of 10 years with minimum staff strength of 20 workers each. These companies were selected using the purposive random sampling technique in order to capture firms that meet the requirements of this paper. Data obtained were analyzed using descriptive statistics, chi-square and regression analysis. The findings of the paper revealed that administration of Will, traditional beliefs, Will execution procedures, age and non- admissibility of Wills in court are the major factors that militates against Will writing among entrepreneurs in Ondo State. It was also discovered that chaos and instability in business, reduction in sales and productivity, poor succession planning, polygamous nature of marriages, difficulty in sourcing for funds and gender preference are joint predictors of business continuity in event intestate death which is evident in the result where R2 =.954;(F 6, 26)= 89.644; (P < 0.01). The individual beta co-efficient, t- statistics and significance of each variable revealed that gender preference (.735; 7.031; .000) and poor succession plan (.402; 2.840; .009) have significant positive effect on business continuity; while reduction in sales and productivity (-.059; -.335; .740) and difficulty in sourcing for funds (-.217; -1.367; .188) have negative effect; other variables also have positive relationship but they are not significant. It is therefore concluded that business continuity after the exit of the entrepreneur is highly dependent on the rebuilding of confidence on Wills administration in ondo state Nigeria, proper succession planning and elimination of gender preferences.

Keywords: intestacy, business continuity, entrepreneurs, will, succession planning

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