Search results for: nuclear charge radius
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 2076

Search results for: nuclear charge radius

1866 A History of Taiwan’s Secret Nuclear Program

Authors: Hsiao-ting Lin

Abstract:

This paper analyzes the history of Taiwan’s secret program to develop its nuclear weapons during the Cold War. In July 1971, US President Richard Nixon shocked the world when he announced that his national security adviser Henry Kissinger had made a secret trip to China and that he himself had accepted an invitation to travel to Beijing. This huge breakthrough in the US-PRC relationship was followed by Taipei’s loss of political legitimacy and international credibility as a result of its UN debacle in the fall that year. Confronted with the Nixon White House’s opening to the PRC, leaders in Taiwan felt being betrayed and abandoned, and they were obliged to take countermeasures for the sake of national interest and regime survival. Taipei’s endeavor to create an effective nuclear program, including the possible development of nuclear weapons capabilities, fully demonstrates the government’s resolution to pursue its own national policy, even if such a policy was guaranteed to undermine its relations with the United States. With hindsight, Taiwan’s attempt to develop its own nuclear weapons did not succeed in sabotaging the warming of US-PRC relations. Worse, it was forced to come to a full stop when, in early 1988, the US government pressured Taipei to close related facilities and programs on the island. However, Taiwan’s abortive attempt to develop its nuclear capability did influence Washington’s and Beijing’s handling of their new relationship. There did develop recognition of a common American and PRC interest in avoiding a nuclearized Taiwan. From this perspective, Beijing’s interests would best be served by allowing the island to remain under loose and relatively benign American influence. As for the top leaders on Taiwan, such a policy choice demonstrated how they perceived the shifting dynamics of international politics in the 1960s and 1970s and how they struggled to break free and pursue their own independent national policy within the rigid framework of the US-Taiwan alliance during the Cold War.

Keywords: taiwan, richard nixon, nuclear program, chiang Kai-shek, chiang ching-kuo

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1865 Derivation of Neutrino Mass Parameters from the Study of Neutrinoless Double Beta Decay

Authors: Sabin Stoica

Abstract:

In this paper the theoretical challenges in the study of neutrinoless double beta decay are reviewed. Then, new upper limits of the neutrino mass parameters in the case of three isotopes are derived; 48Ca, 76Ge, and 82Se, assuming two possible mechanisms of occurrence of this nuclear process, namely the exchange of i) light left-handed neutrinos and ii) heavy right-handed neutrinos, between two nucleons inside the nucleus. The derivation is based on accurate calculations of the phase space factors and nuclear matrix elements performed with new high-performance computer codes, which are described in more detail in recent publications. These results are useful both for a better understanding of the scale of neutrino absolute mass and for the planning of future double beta decay experiments.

Keywords: double beta decay, neutrino properties, nuclear matrix elements, phase space factors

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1864 Ecological Art in the Nuclear Anthropocene

Authors: Eve-Andree Laramee

Abstract:

The aesthetics and ethics of the Nuclear Anthropocene are explored through artists responses to the impact of radioactive materials on ecological systems, global issues, energy policies and ourselves. This presentation tracks and reveals the invisible traces of the nuclear weapons complex and the nuclear energy industry, in relation to environmental justice. Radioactive pollution transgresses international borders, boundaries between land and water, contaminating ecological systems. Radioactive waste is never disposed of; it is dispositioned, placed out of sight and out of mind. These materials leave behind an invisible toxic legacy lasting millions of years. As we are learning post-Fukushima, when climate change occurs and vulnerability spectrums shift, nuclear sites and the life forms surrounding them are at increased risk. By visualizing this contamination through art installations, videos, and social-sculpture interventions, information is shared with the public, raising awareness, and activating community participation in remediation and nonproliferation efforts. The emerging Ecological Art genre proposes paradigms sustainable with the life forms and resources of our planet. It is comprised of artists, scientists, philosophers and activists devoted to these. EcoArt is distinguished by a focus on systems and interrelationships within our environment: the ecological, geographic, political, biological and cultural. This presentation will cover artworks addressing the recent Fukushima meltdowns, weapons proliferation, climate change, radioactive waste disposal and environmental justice. Possibilities for art-and-science collaborations will be discussed as projects that sharpen our ethics and politics in our behaviors and social interactions. The presentation will consist of a PowerPoint talk (paper presentation) accompanied by images and video clips.

Keywords: art, ecology, environment, anthropocene, nuclear

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1863 Communicating Nuclear Energy in Southeast Asia: A Cross-Country Comparison of Communication Channels and Source Credibility

Authors: Shirley S. Ho, Alisius X. L. D. Leong, Jiemin Looi, Agnes S. F. Chuah

Abstract:

Nuclear energy is a contentious technology that has attracted much public debate over the years. The prominence of nuclear energy in Southeast Asia (SEA) has burgeoned due to the surge of interest and plans for nuclear development in the region. Understanding public perceptions of nuclear energy in SEA is pertinent given the limited number of studies conducted. In particular, five SEA nations – Singapore, Malaysia, Indonesia, Thailand, and Vietnam are of immediate interest as that they are amongst the most economically developed or developing nations in the SEA region. High energy demands from economic development in these nations have led to considerations of adopting nuclear energy as an alternative source of energy. This study aims to explore whether differences in the nuclear developmental stage in each country affects public perceptions of nuclear energy. In addition, this study seeks to find out about the type and importance of communication credibility as a judgement heuristic in facilitating message acceptance across these five countries. Credibility of a communication channel is a crucial component influencing public perception, acceptance, and attitudes towards nuclear energy. Aside from simply identifying the frequently used communication channels, it is of greater significance to understand public perception of source and media credibility. Given the lack of studies conducted in SEA, this exploratory study adopts a qualitative approach to elicit a spectrum of opinions and insights regarding the key communication aspects influencing public perceptions of nuclear energy. Specifically, the capitals of each of the abovementioned countries - Kuala Lumpur, Bangkok, and Hanoi - were selected, with the exception of Singapore, an island city-state, and Yogyakarta, the most populous island of Indonesia to better understand public perception towards nuclear energy. Focus group discussions were utilized as the mode of data collection to elicit a wide variety of viewpoints held by the participants, which is well-suited for exploratory research. In total, 156 participants took part in the 13 focus group discussions. The participants were either local citizens or permanent residents aged between 18 and 69 years old. Each of the focus groups consists of 8-10 participants, including both male and female participants. The transcripts from each focus group were analysed using NVivo 10, and the text was organised according to the emerging themes or categories. The general public in all the countries was familiar but had no in-depth knowledge with nuclear energy. Four dimensions of nuclear energy communication were identified based on the focus group discussions: communication channels, perceived credibility of sources, circumstances for discussion, and discussion style. The first dimension, communication channels refers to the medium through which participants receive information about nuclear energy. Four types of media emerged from the discussions. They included online and social media, broadcast media, print media, and word-of- mouth (WOM). Collectively, across all five countries, participants were found to engage in different types of knowledge acquisition and information seeking behavior depending on the communication channels used.

Keywords: nuclear energy, public perception, communication, Southeast Asia, source credibility

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1862 Realization and Characterizations of Conducting Ceramics Based on ZnO Doped by TiO₂, Al₂O₃ and MgO

Authors: Qianying Sun, Abdelhadi Kassiba, Guorong Li

Abstract:

ZnO with wurtzite structure is a well-known semiconducting oxide (SCO), being applied in thermoelectric devices, varistors, gas sensors, transparent electrodes, solar cells, liquid crystal displays, piezoelectric and electro-optical devices. Intrinsically, ZnO is weakly n-type SCO due to native defects (Znⱼ, Vₒ). However, the substitutional doping by metallic elements as (Al, Ti) gives rise to a high n-type conductivity ensured by donor centers. Under CO+N₂ sintering atmosphere, Schottky barriers of ZnO ceramics will be suppressed by lowering the concentration of acceptors at grain boundaries and then inducing a large increase in the Hall mobility, thereby increasing the conductivity. The presented work concerns ZnO based ceramics, which are fabricated with doping by TiO₂ (0.50mol%), Al₂O₃ (0.25mol%) and MgO (1.00mol%) and sintering in different atmospheres (Air (A), N₂ (N), CO+N₂(C)). We obtained uniform, dense ceramics with ZnO as the main phase and Zn₂TiO₄ spinel as a secondary and minor phase. An important increase of the conductivity was shown for the samples A, N, and C which were sintered under different atmospheres. The highest conductivity (σ = 1.52×10⁵ S·m⁻¹) was obtained under the reducing atmosphere (CO). The role of doping was investigated with the aim to identify the local environment and valence states of the doping elements. Thus, Electron paramagnetic spectroscopy (EPR) determines the concentration of defects and the effects of charge carriers in ZnO ceramics as a function of the sintering atmospheres. The relation between conductivity and defects concentration shows the opposite behavior between these parameters suggesting that defects act as traps for charge carriers. For Al ions, nuclear magnetic resonance (NMR) technique was used to identify the involved local coordination of these ions. Beyond the six and forth coordinated Al, an additional NMR signature of ZnO based TCO requires analysis taking into account the grain boundaries and the conductivity through the Knight shift effects. From the thermal evolution of the conductivity as a function of the sintering atmosphere, we succeed in defining the conditions to realize ZnO based TCO ceramics with an important thermal coefficient of resistance (TCR) which is promising for electrical safety of devices.

Keywords: ceramics, conductivity, defects, TCO, ZnO

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1861 Approximating Maximum Speed on Road from Curvature Information of Bezier Curve

Authors: M. Yushalify Misro, Ahmad Ramli, Jamaludin M. Ali

Abstract:

Bezier curves have useful properties for path generation problem, for instance, it can generate the reference trajectory for vehicles to satisfy the path constraints. Both algorithms join cubic Bezier curve segment smoothly to generate the path. Some of the useful properties of Bezier are curvature. In mathematics, the curvature is the amount by which a geometric object deviates from being flat, or straight in the case of a line. Another extrinsic example of curvature is a circle, where the curvature is equal to the reciprocal of its radius at any point on the circle. The smaller the radius, the higher the curvature thus the vehicle needs to bend sharply. In this study, we use Bezier curve to fit highway-like curve. We use the different approach to finding the best approximation for the curve so that it will resemble highway-like curve. We compute curvature value by analytical differentiation of the Bezier Curve. We will then compute the maximum speed for driving using the curvature information obtained. Our research works on some assumptions; first the Bezier curve estimates the real shape of the curve which can be verified visually. Even, though, the fitting process of Bezier curve does not interpolate exactly on the curve of interest, we believe that the estimation of speed is acceptable. We verified our result with the manual calculation of the curvature from the map.

Keywords: speed estimation, path constraints, reference trajectory, Bezier curve

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1860 Characterizing the Diffused Double Layer Properties of Clay Minerals

Authors: N. Saranya

Abstract:

The difference in characteristic behavior of clay minerals for different electrolyte solution is dictated by the corresponding variation occurring at its diffused double layer thickness (DDL). The diffused double layer of clay mineral has two distinct regions; the inner region is termed as ‘Stern layer’ where ions are strongly attached to the clay surface. In the outer region, the ions are not strongly bonded with the clay surface, and this region is termed as ‘diffuse layer’. Within the diffuse layer, there is a plane that forms a boundary between the moving ions and the ions attached to the clay surface, which is termed as slipping or shear plane, and the potential of this plane is defined as zeta potential (ζ). Therefore, the variation in diffused double layer properties of clay mineral for different electrolyte solutions can be modeled if the corresponding variation in surface charge, surface potential, and zeta potential are computed. In view of this, the present study has attempted to characterize the diffused double layer properties of three different clay minerals interacting with different pore fluids by measuring the corresponding variation in surface charge, surface potential, and zeta potential. Further, the obtained variation in the diffused double layer property is compared with the Gouy-Chapman model, which is the widely accepted theoretical model to characterize the diffused double layer properties of clay minerals.

Keywords: DDL, surface charge, surface potential, zeta potential

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1859 Seismic Performance of Nuclear Power Plant Structures Subjected to Korean Earthquakes

Authors: D. D. Nguyen, H. S. Park, S. W. Yang, B. Thusa, Y. M. Kim, T. H. Lee

Abstract:

Currently, the design response spectrum (i.e., Nuclear Regulatory Commission - NRC 1.60 spectrum) with the peak ground acceleration (PGA) 0.3g (for Safe Shutdown Earthquake level) is specified for designing the new nuclear power plant (NPP) structures in Korea. However, the recent earthquakes in the region such as the 2016 Gyeongju and the 2017 Pohang earthquake showed that the possible PGA of ground motions can be larger than 0.3g. Therefore, there is a need to analyze the seismic performance of the existing NPP structures under these earthquakes. An NPP model, APR-1400, which is designed and built in Korea was selected for a case study. The NPP structure is numerically modeled in terms of lumped-mass stick elements using OpenSees framework. The floor acceleration and displacement of components are measured to quantify the responses of components. The numerical results show that the floor spectral accelerations are significantly amplified in the components subjected to Korean earthquakes. A comparison between floor response spectra of Korean earthquakes and the NRC design motion highlights that the seismic design level of NPP components under an earthquake should be thoroughly reconsidered. Additionally, a seismic safety assessment of the equipment and relays attached to main structures is also required.

Keywords: nuclear power plant, floor response spectra, Korean earthquake, NRC spectrum

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1858 Three Dimensional Flexible Dynamics of Continuous Cislunar Payloads Transfer System

Authors: Y. Yang, Dian Ming Xing, Qiu Hua Du

Abstract:

Based on the Motorized Momentum Exchange Tether (MMET), with the principle of momentum exchange, the three dimension flexible dynamics of continuous cislunar payloads transferring system (CCPTS) is built by Lagrange method and its numerical solution is solved by Mathematica software. In the derivation precession of potential energy, this paper uses the Tylor expansion method to simplify the Lagrange equation. Furthermore, the tension coming from the centripetal load is considered in the elastic potential energy. The comparison simulation results between the 3D rigid model and 3D flexible model of CCPTS shows that the tether flexibility has important influence on CCPTS’s orbital parameters (such as radius of CCPTS’s COM and the true anomaly) and the tether’s rotational movement, the relative deviation of radius and the true anomaly between the two dynamic models is about 0.00678% and 0.00259%, the relative deviation of the angle of tether-span and local gravity gradient is about 3.55%. Additionally, the external torque has an apparent influence on the tether’s axial vibration.

Keywords: cislunar transfer, dynamics, momentum exchange, tether

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1857 Experimental Characterization and Modelling of Microfluidic Radial Diffusers

Authors: Eric Chappel, Dimitry Dumont-Fillon, Hugo Musard, Harald van Lintel

Abstract:

A microfluidic radial diffuser typically comprises a hole in a membrane, a small gap and pillar centred with the hole. The fluid is forced to flow radially in this gap between the membrane and the pillar. Such diffusers are notably used to form flow control valves, wherein several holes are machined into a flexible membrane progressively deflecting against pillars as the pressure increases. The fluidic modelling of such diffuser is made difficult by the presence of a transition region between the hole and the diffuser itself. An experimental investigation has been conducted using SOI wafers to form membranes with only one centred hole and Pyrex wafers for the substrate and pillars, both wafers being anodically bonded after alignment. A simple fluidic model accounting for the specific geometry of the diffuser is proposed and compared to experimental results. A good match is obtained, for Reynolds number in the range 0.5 to 35 using the analytical formula of a radial diffuser in the laminar regime with an effective inner radius that is 40% smaller than the real radius, in order to simulate correctly the flow constriction at the entrance of the diffuser.

Keywords: radial diffuser, flow control valve, numerical modelling, drug delivery

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1856 Elaboration and Characterization of MEH-PPV/PCBM Composite Film Doped with TiO2 Nanoparticles for Photovoltaic Application

Authors: Wided Zerguine, Farid Habelhames

Abstract:

The performance of photovoltaic devices with a light absorber consisting of a single-type conjugated polymer is poor, due to a low photo-generation yield of charge carriers, strong radiative recombination’s and low mobility of charge carriers. Recently, it has been shown that ultra-fast photoinduced charge transfer can also occur between a conjugated polymer and a metal oxide semiconductor such as SnO2, TiO2, ZnO, Nb2O5, etc. This has led to the fabrication of photovoltaic devices based on composites of oxide semiconductor nanoparticles embedded in a conjugated polymer matrix. In this work, Poly [2-methoxy-5-(20-ethylhexyloxy)-p-phenylenevinylene] (MEH-PPV), (6,6)-phenyl-C61-butyric acid methyl ester (PCBM) and titanium dioxide (TiO2) nanoparticles (n-type) were dissolved, mixed and deposited by physical methods (spin-coating) on indium tin-oxide (ITO) substrate. The incorporation of the titanium dioxide nanoparticles changed the morphology and increased the roughness of polymers film (MEH-PPV/PCBM), and the photocurrent density of the composite (MEH-PPV/PCBM +n-TiO2) was higher than that of single MEHPPV/ PCBM film. The study showed that the presence of n-TiO2 particles in the polymeric film improves the photoelectrochemical properties of MEH-PPV/PCBM composite.

Keywords: photocurrent density, organic nanostructures, hybrid coating, conducting polymer, titanium dioxide

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1855 Fiber Based Pushover Analysis of Reinforced Concrete Frame

Authors: Shewangizaw Tesfaye Wolde

Abstract:

The current engineering community has developed a method called performance based seismic design in which we design structures based on predefined performance levels set by the parties. Since we design our structures economically for the maximum actions expected in the life of structures they go beyond their elastic limit, in need of nonlinear analysis. In this paper conventional pushover analysis (nonlinear static analysis) is used for the performance assessment of the case study Reinforced Concrete (RC) Frame building located in Addis Ababa City, Ethiopia where proposed peak ground acceleration value by RADIUS 1999 project and others is more than twice as of EBCS-8:1995 (RADIUS 1999 project) by taking critical planar frame. Fiber beam-column model is used to control material nonlinearity with tension stiffening effect. The reliability of the fiber model and validation of software outputs are checked under verification chapter. Therefore, the aim of this paper is to propose a way for structural performance assessment of existing reinforced concrete frame buildings as well as design check.

Keywords: seismic, performance, fiber model, tension stiffening, reinforced concrete

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1854 A Control Model for the Dismantling of Industrial Plants

Authors: Florian Mach, Eric Hund, Malte Stonis

Abstract:

The dismantling of disused industrial facilities such as nuclear power plants or refineries is an enormous challenge for the planning and control of the logistic processes. Existing control models do not meet the requirements for a proper dismantling of industrial plants. Therefore, the paper presents an approach for the control of dismantling and post-processing processes (e.g. decontamination) in plant decommissioning. In contrast to existing approaches, the dismantling sequence and depth are selected depending on the capacity utilization of required post-processing processes by also considering individual characteristics of respective dismantling tasks (e.g. decontamination success rate, uncertainties regarding the process times). The results can be used in the dismantling of industrial plants (e.g. nuclear power plants) to reduce dismantling time and costs by avoiding bottlenecks such as capacity constraints.

Keywords: dismantling management, logistics planning and control models, nuclear power plant dismantling, reverse logistics

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1853 Li2S Nanoparticles Impact on the First Charge of Li-ion/Sulfur Batteries: An Operando XAS/XES Coupled With XRD Analysis

Authors: Alice Robba, Renaud Bouchet, Celine Barchasz, Jean-Francois Colin, Erik Elkaim, Kristina Kvashnina, Gavin Vaughan, Matjaz Kavcic, Fannie Alloin

Abstract:

With their high theoretical energy density (~2600 Wh.kg-1), lithium/sulfur (Li/S) batteries are highly promising, but these systems are still poorly understood due to the complex mechanisms/equilibria involved. Replacing S8 by Li2S as the active material allows the use of safer negative electrodes, like silicon, instead of lithium metal. S8 and Li2S have different conductivity and solubility properties, resulting in a profoundly changed activation process during the first cycle. Particularly, during the first charge a high polarization and a lack of reproducibility between tests are observed. Differences observed between raw Li2S material (micron-sized) and that electrochemically produced in a battery (nano-sized) may indicate that the electrochemical process depends on the particle size. Then the major focus of the presented work is to deepen the understanding of the Li2S material charge mechanism, and more precisely to characterize the effect of the initial Li2S particle size both on the mechanism and the electrode preparation process. To do so, Li2S nanoparticles were synthetized according to two ways: a liquid path synthesis and a dissolution in ethanol, allowing Li2S nanoparticles/carbon composites to be made. Preliminary chemical and electrochemical tests show that starting with Li2S nanoparticles could effectively suppress the high initial polarization but also influence the electrode slurry preparation. Indeed, it has been shown that classical formulation process - a slurry composed of Polyvinylidone Fluoride polymer dissolved in N-methyle-2-pyrrolidone - cannot be used with Li2S nanoparticles. This reveals a complete different Li2S material behavior regarding polymers and organic solvents when going at the nanometric scale. Then the coupling between two operando characterizations such as X-Ray Diffraction (XRD) and X-Ray Absorption and Emission Spectroscopy (XAS/XES) have been carried out in order to interpret the poorly understood first charge. This study discloses that initial particle size of the active material has a great impact on the working mechanism and particularly on the different equilibria involved during the first charge of the Li2S based Li-ion batteries. These results explain the electrochemical differences and particularly the polarization differences observed during the first charge between micrometric and nanometric Li2S-based electrodes. Finally, this work could lead to a better active material design and so to more efficient Li2S-based batteries.

Keywords: Li-ion/Sulfur batteries, Li2S nanoparticles effect, Operando characterizations, working mechanism

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1852 Management of Fitness-For-Duty for Human Error Prevention in Nuclear Power Plants

Authors: Hyeon-Kyo Lim, Tong-Il Jang, Yong-Hee Lee

Abstract:

For the past several decades, not a few researchers have warned that even a trivial human error may result in unexpected accidents, especially in Nuclear Power Plants. To prevent accidents in Nuclear Power Plants, it is quite indispensable to make any factors under the effective control that may raise the possibility of human errors for accident prevention. This study aimed to develop a risk management program, especially in the sense that guaranteeing Fitness-for-Duty (FFD) of human beings working in Nuclear Power Plants. Throughout a literal survey, it was found that work stress and fatigue are major psychophysical factors requiring sophisticated management. A set of major management factors related to work stress and fatigue was through repetitive literal surveys and classified into several categories. To maintain the fitness of human workers, a 4-level – individual worker, team, staff within plants, and external professional - approach was adopted for FFD management program. Moreover, the program was arranged to envelop the whole employment cycle from selection and screening of workers, job allocation, and job rotation. Also, a managerial care program was introduced for employee assistance based on the concept of Employee Assistance Program (EAP). The developed program was reviewed with repetition by ex-operators in nuclear power plants, and assessed in the affirmative. As a whole, responses implied additional treatment to guarantee high performance of human workers not only in normal operations but also in emergency situations. Consequently, the program is under administrative modification for practical application.

Keywords: fitness-for-duty (FFD), human error, work stress, fatigue, Employee-Assistance-Program (EAP)

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1851 The Boy Who Cried Wolf-North Korea Nuclear Test and Its Implication to the Regional Stability

Authors: Mark Wenyi Lai

Abstract:

The very lethal weapon of nuclear warhead had threatened the survival of the world for half of the 20th century. When most of the countries have already denounced and stopped the development, one country is eager to produce and use them. Since 2006, Pyongyang has launched six times of nuclear tests. The most recent one in September 2017 signaled North Korea’s military capability to project the mass destruction through ICBM (Intercontinental Ballistic Missile) over Seoul, Tokyo, Guam, Hawaii, Alaska or probably the West Coast of the United States with the explosive energy ten times of the atom bombing of Hiroshima in 1945. This research paper adopted time-series content analysis focusing on the related countries responses to North Korea’s tests in 2006, 2009, 2013, and 2016. The preliminary hypotheses are first, North Korea determined to protect the regime by having triad nuclear capability. Negotiations are mere means to this end. Second, South Korea is paralyzed by its ineffective domestic politics and unable to develop its independent strategy toward the North. Third, Japan was using the external threat to campaign for its rearmament plan and brought instability in foreign relations. Fourth, China found herself in the strange position of defending the loyal buffer state meanwhile witnessing the fourth and dangerous neighboring country gaining the card into nuclear club. Fifth, the United States had admitted that North Korea’s going nuclear is unstoppable. Therefore, to keep the regional stability in the East Asia, the US relied on the new balance of power formed by everyone versus Pyongyang. But, countries in East Asia actually have problems getting along with each other. Sixth, Russia distanced herself from the North Kore row but benefitted by advancing its strategic importance in the Far East. Tracing back the history of nuclear states, this research paper concluded that North Korea will head on becoming a more confident country. The regional stability will restore once related countries deal with the new fact and treat Pyongyang regime with a new strategy. The gradual opening and economic reform are on the way for the North Korea in the near future.

Keywords: nuclear test, North Korea, six party talk, US foreign policy

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1850 Numerical Simulation of Plasma Actuator Using OpenFOAM

Authors: H. Yazdani, K. Ghorbanian

Abstract:

This paper deals with modeling and simulation of the plasma actuator with OpenFOAM. Plasma actuator is one of the newest devices in flow control techniques which can delay separation by inducing external momentum to the boundary layer of the flow. The effects of the plasma actuators on the external flow are incorporated into Navier-Stokes computations as a body force vector which is obtained as a product of the net charge density and the electric field. In order to compute this body force vector, the model solves two equations: One for the electric field due to the applied AC voltage at the electrodes and the other for the charge density representing the ionized air. The simulation result is compared to the experimental and typical values which confirms the validity of the modeling.

Keywords: active flow control, flow-field, OpenFOAM, plasma actuator

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1849 Structure of Grain Boundaries in α-Zirconium and Niobium

Authors: Divya Singh, Avinash Parashar

Abstract:

Due to superior mechanical, creep and nuclear cross section, zirconium and niobium (Zr-Nb) based alloys are commonly used as nuclear materials for the manufacturing of fuel cladding and pressure tubes in nuclear power plants. In this work, symmetrical tilt grain boundary (STGB) structures in α-Zr are studied for their structure and energies along two tilt axes- [0001] and [0-110] using MD based simulations. Tilt grain boundaries are obtained along [0001] tilt axis, and special twin structures are obtained along [0-110] tilt axis in α-Zr. For Nb, STGBs are constructed along [100] and [110] axis using atomistic simulations. The correlation between GB structures and their energies is subsequently examined. A close relationship is found to exist between individual GB structure and its energy in both α-Zr and Nb. It is also concluded that the energies of the more coherent twin grain boundaries are lower than the symmetrical tilt grain boundaries.

Keywords: grain boundaries, molecular dynamics, grain boundary energy, hcp crystal

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1848 Separation of Composites for Recycling: Measurement of Electrostatic Charge of Carbon and Glass Fiber Particles

Authors: J. Thirunavukkarasu, M. Poulet, T. Turner, S. Pickering

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Composite waste from manufacturing can consist of different fiber materials, including blends of different fiber. Commercially, the recycling of composite waste is currently limited to carbon fiber waste and recycling glass fiber waste is currently not economically viable due to the low cost of virgin glass fiber and the reduced mechanical properties of the recovered fibers. For this reason, the recycling of hybrid fiber materials, where carbon fiber is combined with a proportion of glass fiber, cannot be processed economically. Therefore, a separation method is required to remove the glass fiber materials during the recycling process. An electrostatic separation method is chosen for this work because of the significant difference between carbon and glass fiber electrical properties. In this study, an experimental rig has been developed to measure the electrostatic charge achievable as the materials are passed through a tube. A range of particle lengths (80-100 µm, 6 mm and 12 mm), surface state conditions (0%SA, 2%SA and 6%SA), and several tube wall materials have been studied. A polytetrafluoroethylene (PTFE) tube and recycled without sizing agent was identified as the most suitable parameters for the electrical separation method. It was also found that shorter fiber lengths helped to encourage particle flow and attain higher charge values. These findings can be used to develop a separation process to enable the cost-effective recycling of hybrid fiber composite waste.

Keywords: electrostatic charging, hybrid fiber composites, recycling, short fiber composites

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1847 Effect of Acid and Alkali Treatment on Physical and Surface Charge Properties of Clayey Soils

Authors: Nikhil John Kollannur, Dali Naidu Arnepalli

Abstract:

Most of the surface related phenomena in the case of fine-grained soil are attributed to their unique surface charge properties and specific surface area. The temporal variations in soil behavior, to some extent, can be credited to the changes in these properties. Among the multitude of factors that affect the charge and surface area of clay minerals, the inherent system chemistry occupies the cardinal position. The impact is more profound when the chemistry change is manifested in terms of the system pH. pH plays a significant role by modifying the edge charges of clay minerals and facilitating mineral dissolution. Hence there is a need to address the variations in physical and charge properties of fine-grained soils treated over a range of acidic as well as alkaline conditions. In the present study, three soils (two soils commercially procured and one natural soil) exhibiting distinct mineralogical compositions are subjected to different pH environment over a range of 2 to 13. The soil-solutions prepared at a definite liquid to solid ratio are adjusted to the required pH value by adding measured quantities of 0.1M HCl/0.1M NaOH. The studies are conducted over a range of interaction time, varying from 1 to 96 hours. The treated soils are then analyzed for their physical properties in terms of specific surface area and particle size characteristics. Further, modifications in surface morphology are evaluated from scanning electron microscope (SEM) imaging. Changes in the surface charge properties are assessed in terms of zeta potential measurements. Studies show significant variations in total surface area, probably because of the dissolution of clay minerals. This observation is further substantiated by the morphological analysis with SEM imaging. The zeta potential measurements on soils indicate noticeable variation upon pH treatment, which is partially ascribed to the modifications in the pH-dependant edge charges and partially due to the clay mineral dissolution. The results provide valuable insight into the role of pH in a clay-electrolyte system upon surface related phenomena such as species adsorption, fabric modification etc.

Keywords: acid and alkali treatment, mineral dissolution , specific surface area, zeta potential

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1846 Oligoalkylamine Modified Poly(Amidoamine) Generation 4.5 Dendrimer for the Delivery of Small Interfering RNA

Authors: Endris Yibru Hanurry, Wei-Hsin Hsu, Hsieh-Chih Tsai

Abstract:

In recent years, the discovery of small interfering RNAs (siRNAs) has got great attention for the treatment of cancer and other diseases. However, the therapeutic efficacy of siRNAs has been faced with many drawbacks because of short half-life in blood circulation, poor membrane penetration, weak endosomal escape and inadequate release into the cytosol. To overcome these drawbacks, we designed a non-viral vector by conjugating polyamidoamine generation 4.5 dendrimer (PDG4.5) with diethylenetriamine (DETA)- and tetraethylenepentamine (TEPA) followed by binding with siRNA to form polyplexes through electrostatic interaction. The result of 1H nuclear magnetic resonance (NMR), 13C NMR, correlation spectroscopy, heteronuclear single–quantum correlation spectroscopy, and Fourier transform infrared spectroscopy confirmed the successful conjugation of DETA and TEPA with PDG4.5. Then, the size, surface charge, morphology, binding ability, stability, release assay, toxicity and cellular internalization were analyzed to explore the physicochemical and biological properties of PDG4.5-DETA and PDG4.5-TEPA polyplexes at specific N/P ratios. The polyplexes (N/P = 8) exhibited spherical nanosized (125 and 85 nm) particles with optimum surface charge (13 and 26 mV), showed strong siRNA binding ability, protected the siRNA against enzyme digestion and accepted biocompatibility to the HeLa cells. Qualitatively, the fluorescence microscopy image revealed the delocalization (Manders’ coefficient 0.63 and 0.53 for PDG4.5-DETA and PDG4.5-TEPA, respectively) of polyplexes and the translocation of the siRNA throughout the cytosol to show a decent cellular internalization and intracellular biodistribution of polyplexes in HeLa cells. Quantitatively, the flow cytometry result indicated that a significant (P < 0.05) amount of siRNA was internalized by cells treated with PDG4.5-DETA (68.5%) and PDG4.5-TEPA (73%) polyplexes. Generally, PDG4.5-DETA and PDG4.5-TEPA were ideal nanocarriers of siRNA in vitro and might be used as promising candidates for in vivo study and future pharmaceutical applications.

Keywords: non-viral carrier, oligoalkylamine, poly(amidoamine) dendrimer, polyplexes, siRNA

Procedia PDF Downloads 106
1845 Hierarchical Manganese and Nickel Selenide based Ultra-efficient Electrode Material for All-Solid-State Asymmetric Supercapacitors with Extended Energy Efficacy

Authors: Siddhant Srivastav, Soumyaranjan Mishra, Sumanta Kumar Meher

Abstract:

Researchers are attempting to develop extremely efficient electrochemical energy storage technologies as a result of the phenomenal advancement of portable electronic devices. Because of their improved electrical conductivity and narrower band gap, transition metal selenide-based nanostructures have piqued the interest of many researchers in this field. Based on this concept, we present a simple anion exchange hydrothermal synthesis method for synthesizing manganese and nickel based selenide (Mn/NiSe2) nanostructure for use in all-solid-state asymmetric supercapacitors. According to the comprehensive physicochemical characterizations, the material has lowly crystalline properties, a distinct porous microstructure, and a significant bonding contact between the metal and the selenium. The electrochemical investigations of the Mn/NiSe2 electrode material revealed supercapacitive charge discharge properties, excellent electro-kinetic reversibility, and minimal charge transfer resistance (Rct). Furthermore, the all-solid-state asymmetric supercapacitor device assembled using Mn/NiSe2 as positive electrode, nitrogen doped reduced graphene oxide (N-rGO) as negative electrode, and PVA-KOH gel as electrolyte/separator exhibit good redox behaviour, excellent charge-discharge properties with negligible voltage (IR) drop, and lower impedance characteristics. The solid state asymmetric supercapacitor device (Mn/NiSe2||N-rGO) demonstrated the power density of ultra-capacitors and the energy density of rechargeable batteries. Conclusively, the Mn/NiSe2 has been proposed as a potential outstanding electrode material for the next generation of all-solid-state asymmetric supercapacitors.

Keywords: anion exchange, asymmetric supercapacitor, supercapacitive charge-discharge, voltage drop

Procedia PDF Downloads 65
1844 Advanced Electron Microscopy Study of Fission Products in a TRISO Coated Particle Neutron Irradiated to 3.6 X 1021 N/cm² Fast Fluence at 1040 ⁰C

Authors: Haiming Wen, Isabella J. Van Rooyen

Abstract:

Tristructural isotropic (TRISO)-coated fuel particles are designed as nuclear fuel for high-temperature gas reactors. TRISO coating consists of layers of carbon buffer, inner pyrolytic carbon (IPyC), SiC, and outer pyrolytic carbon. The TRISO coating, especially the SiC layer, acts as a containment system for fission products produced in the kernel. However, release of certain metallic fission products across intact TRISO coatings has been observed for decades. Despite numerous studies, mechanisms by which fission products migrate across the coating layers remain poorly understood. In this study, scanning transmission electron microscopy (STEM), energy dispersive X-ray spectroscopy (EDS), high-resolution transmission electron microscopy (HRTEM) and electron energy loss spectroscopy (EELS) were used to examine the distribution, composition and structure of fission products in a TRISO coated particle neutron irradiated to 3.6 x 1021 n/cm² fast fluence at 1040 ⁰C. Precession electron diffraction was used to investigate characters of grain boundaries where specific fission product precipitates are located. The retention fraction of 110mAg in the investigated TRISO particle was estimated to be 0.19. A high density of nanoscale fission product precipitates was observed in the SiC layer close to the SiC-IPyC interface, most of which are rich in Pd, while Ag was not identified. Some Pd-rich precipitates contain U. Precipitates tend to have complex structure and composition. Although a precipitate appears to have uniform contrast in STEM, EDS indicated that there may be composition variations throughout the precipitate, and HRTEM suggested that the precipitate may have several parts different in crystal structure or orientation. Attempts were made to measure charge states of precipitates using EELS and study their possible effect on precipitate transport.

Keywords: TRISO particle, fission product, nuclear fuel, electron microscopy, neutron irradiation

Procedia PDF Downloads 225
1843 Effects of Turbulence Penetration on Valve Leakage in Nuclear Reactor Coolant System

Authors: Gupta Rajesh, Paudel Sagar, Sharma Utkarsh, Singh Amit Kumar

Abstract:

Thermal stratification has drawn much attention because of the malfunctions at various nuclear plants in U.S.A that raised significant safety concerns. The concerns due to this phenomenon relate to thermal stresses in branch pipes connected to the reactor coolant system piping. This stress limits the lifetime of the piping system, and even leading to penetrating cracks. To assess origin of valve damage in the pipeline, it is essential to determine the effect of turbulence penetration on valve leakage; since stratified flow is generally generated by turbulent penetration or valve leakage. As a result, we concluded with the help of coupled fluent-structural analysis that the pipe with less turbulence has less chance of failure there by requiring less maintenance.

Keywords: nuclear reactor coolant system, thermal stratification, turbulent penetration, coupled fluent-structural analysis, Von-Misses stress

Procedia PDF Downloads 256
1842 A Framework for Automated Nuclear Waste Classification

Authors: Seonaid Hume, Gordon Dobie, Graeme West

Abstract:

Detecting and localizing radioactive sources is a necessity for safe and secure decommissioning of nuclear facilities. An important aspect for the management of the sort-and-segregation process is establishing the spatial distributions and quantities of the waste radionuclides, their type, corresponding activity, and ultimately classification for disposal. The data received from surveys directly informs decommissioning plans, on-site incident management strategies, the approach needed for a new cell, as well as protecting the workforce and the public. Manual classification of nuclear waste from a nuclear cell is time-consuming, expensive, and requires significant expertise to make the classification judgment call. Also, in-cell decommissioning is still in its relative infancy, and few techniques are well-developed. As with any repetitive and routine tasks, there is the opportunity to improve the task of classifying nuclear waste using autonomous systems. Hence, this paper proposes a new framework for the automatic classification of nuclear waste. This framework consists of five main stages; 3D spatial mapping and object detection, object classification, radiological mapping, source localisation based on gathered evidence and finally, waste classification. The first stage of the framework, 3D visual mapping, involves object detection from point cloud data. A review of related applications in other industries is provided, and recommendations for approaches for waste classification are made. Object detection focusses initially on cylindrical objects since pipework is significant in nuclear cells and indeed any industrial site. The approach can be extended to other commonly occurring primitives such as spheres and cubes. This is in preparation of stage two, characterizing the point cloud data and estimating the dimensions, material, degradation, and mass of the objects detected in order to feature match them to an inventory of possible items found in that nuclear cell. Many items in nuclear cells are one-offs, have limited or poor drawings available, or have been modified since installation, and have complex interiors, which often and inadvertently pose difficulties when accessing certain zones and identifying waste remotely. Hence, this may require expert input to feature match objects. The third stage, radiological mapping, is similar in order to facilitate the characterization of the nuclear cell in terms of radiation fields, including the type of radiation, activity, and location within the nuclear cell. The fourth stage of the framework takes the visual map for stage 1, the object characterization from stage 2, and radiation map from stage 3 and fuses them together, providing a more detailed scene of the nuclear cell by identifying the location of radioactive materials in three dimensions. The last stage involves combining the evidence from the fused data sets to reveal the classification of the waste in Bq/kg, thus enabling better decision making and monitoring for in-cell decommissioning. The presentation of the framework is supported by representative case study data drawn from an application in decommissioning from a UK nuclear facility. This framework utilises recent advancements of the detection and mapping capabilities of complex radiation fields in three dimensions to make the process of classifying nuclear waste faster, more reliable, cost-effective and safer.

Keywords: nuclear decommissioning, radiation detection, object detection, waste classification

Procedia PDF Downloads 168
1841 Impact of Marangoni Stress and Mobile Surface Charge on Electrokinetics of Ionic Liquids Over Hydrophobic Surfaces

Authors: Somnath Bhattacharyya

Abstract:

The mobile adsorbed surface charge on hydrophobic surfaces can modify the velocity slip condition as well as create a Marangoni stress at the interface. The functionalized hydrophobic walls of micro/nanopores, e.g., graphene nanochannels, may possess physio-sorbed ions. The lateral mobility of the physisorbed absorbed ions creates a friction force as well as an electric force, leading to a modification in the velocity slip condition at the hydrophobic surface. In addition, the non-uniform distribution of these surface ions creates a surface tension gradient, leading to a Marangoni stress. The impact of the mobile surface charge on streaming potential and electrochemical energy conversion efficiency in a pressure-driven flow of ionized liquid through the nanopore is addressed. Also, enhanced electro-osmotic flow through the hydrophobic nanochannel is also analyzed. The mean-filed electrokinetic model is modified to take into account the short-range non-electrostatic steric interactions and the long-range Coulomb correlations. The steric interaction is modeled by considering the ions as charged hard spheres of finite radius suspended in the electrolyte medium. The electrochemical potential is modified by including the volume exclusion effect, which is modeled based on the BMCSL equation of state. The electrostatic correlation is accounted for in the ionic self-energy. The extremal of the self-energy leads to a fourth-order Poisson equation for the electric field. The ion transport is governed by the modified Nernst-Planck equation, which includes the ion steric interactions; born force arises due to the spatial variation of the dielectric permittivity and the dielectrophoretic force on the hydrated ions. This ion transport equation is coupled with the Navier-Stokes equation describing the flow of the ionized fluid and the 3fourth-order Poisson equation for the electric field. We numerically solve the coupled set of nonlinear governing equations along with the prescribed boundary conditions by adopting a control volume approach over a staggered grid arrangement. In the staggered grid arrangements, velocity components are stored on the midpoint of the cell faces to which they are normal, whereas the remaining scalar variables are stored at the center of each cell. The convection and electromigration terms are discretized at each interface of the control volumes using the total variation diminishing (TVD) approach to capture the strong convection resulting from the highly enhanced fluid flow due to the modified model. In order to link pressure to the continuity equation, we adopt a pressure correction-based iterative SIMPLE (Semi-Implicit Method for Pressure-Linked Equations) algorithm, in which the discretized continuity equation is converted to a Poisson equation involving pressure correction terms. Our results show that the physisorbed ions on a hydrophobic surface create an enhanced slip velocity when streaming potential, which enhances the convection current. However, the electroosmotic flow attenuates due to the mobile surface ions.

Keywords: microfluidics, electroosmosis, streaming potential, electrostatic correlation, finite sized ions

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1840 An Introduction to the Radiation-Thrust Based on Alpha Decay and Spontaneous Fission

Authors: Shiyi He, Yan Xia, Xiaoping Ouyang, Liang Chen, Zhongbing Zhang, Jinlu Ruan

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As the key system of the spacecraft, various propelling system have been developing rapidly, including ion thrust, laser thrust, solar sail and other micro-thrusters. However, there still are some shortages in these systems. The ion thruster requires the high-voltage or magnetic field to accelerate, resulting in extra system, heavy quantity and large volume. The laser thrust now is mostly ground-based and providing pulse thrust, restraint by the station distribution and the capacity of laser. The thrust direction of solar sail is limited to its relative position with the Sun, so it is hard to propel toward the Sun or adjust in the shadow.In this paper, a novel nuclear thruster based on alpha decay and spontaneous fission is proposed and the principle of this radiation-thrust with alpha particle has been expounded. Radioactive materials with different released energy, such as 210Po with 5.4MeV and 238Pu with 5.29MeV, attached to a metal film will provides various thrust among 0.02-5uN/cm2. With this repulsive force, radiation is able to be a power source. With the advantages of low system quantity, high accuracy and long active time, the radiation thrust is promising in the field of space debris removal, orbit control of nano-satellite array and deep space exploration. To do further study, a formula lead to the amplitude and direction of thrust by the released energy and decay coefficient is set up. With the initial formula, the alpha radiation elements with the half life period longer than a hundred days are calculated and listed. As the alpha particles emit continuously, the residual charge in metal film grows and affects the emitting energy distribution of alpha particles. With the residual charge or extra electromagnetic field, the emitting of alpha particles performs differently and is analyzed in this paper. Furthermore, three more complex situations are discussed. Radiation element generating alpha particles with several energies in different intensity, mixture of various radiation elements, and cascaded alpha decay are studied respectively. In combined way, it is more efficient and flexible to adjust the thrust amplitude. The propelling model of the spontaneous fission is similar with the one of alpha decay, which has a more complex angular distribution. A new quasi-sphere space propelling system based on the radiation-thrust has been introduced, as well as the collecting and processing system of excess charge and reaction heat. The energy and spatial angular distribution of emitting alpha particles on unit area and certain propelling system have been studied. As the alpha particles are easily losing energy and self-absorb, the distribution is not the simple stacking of each nuclide. With the change of the amplitude and angel of radiation-thrust, orbital variation strategy on space debris removal is shown and optimized.

Keywords: alpha decay, angular distribution, emitting energy, orbital variation, radiation-thruster

Procedia PDF Downloads 164
1839 Formulation of a Stress Management Program for Human Error Prevention in Nuclear Power Plants

Authors: Hyeon-Kyo Lim, Tong-il Jang, Yong-Hee Lee

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As for any nuclear power plant, human error is one of the most dreaded factors that may result in unexpected accidents. Thus, for accident prevention, it is quite indispensable to analyze and to manage the influence of any factor which may raise the possibility of human errors. Among lots factors, stress has been reported to have significant influence on human performance. Stress level of a person may fluctuate over time. To handle the possibility over time, robust stress management program is required, especially in nuclear power plants. Therefore, to overcome the possibility of human errors, this study aimed to develop a stress management program as a part of Fitness-for-Duty (FFD) Program for the workers in nuclear power plants. The meaning of FFD might be somewhat different by research objectives, appropriate definition of FFD was accomplished in this study with special reference to human error prevention, and diverse stress factors were elicited for management of human error susceptibility. In addition, with consideration of conventional FFD management programs, appropriate tests and interventions were introduced over the whole employment cycle including selection and screening of workers, job allocation, job rotation, and disemployment as well as Employee-Assistance-Program (EAP). The results showed that most tools mainly concentrated their weights on common organizational factors such as Demands, Supports, and Relationships in sequence, which were referred as major stress factors.

Keywords: human error, accident prevention, work performance, stress, fatigue

Procedia PDF Downloads 296
1838 Modification of a Commercial Ultrafiltration Membrane by Electrospray Deposition for Performance Adjustment

Authors: Elizaveta Korzhova, Sebastien Deon, Patrick Fievet, Dmitry Lopatin, Oleg Baranov

Abstract:

Filtration with nanoporous ultrafiltration membranes is an attractive option to remove ionic pollutants from contaminated effluents. Unfortunately, commercial membranes are not necessarily suitable for specific applications, and their modification by polymer deposition is a fruitful way to adapt their performances accordingly. Many methods are usually used for surface modification, but a novel technique based on electrospray is proposed here. Various quantities of polymers were deposited on a commercial membrane, and the impact of the deposit is investigated on filtration performances and discussed in terms of charge and hydrophobicity. The electrospray deposition is a technique which has not been used for membrane modification up to now. It consists of spraying small drops of polymer solution under a high voltage between the needle containing the solution and the metallic support on which membrane is stuck. The advantage of this process lies in the small quantities of polymer that can be coated on the membrane surface compared with immersion technique. In this study, various quantities (from 2 to 40 μL/cm²) of solutions containing two charged polymers (13 mmol/L of monomer unit), namely polyethyleneimine (PEI) and polystyrene sulfonate (PSS), were sprayed on a negatively charged polyethersulfone membrane (PLEIADE, Orelis Environment). The efficacy of the polymer deposition was then investigated by estimating ion rejection, permeation flux, zeta-potential and contact angle before and after the polymer deposition. Firstly, contact angle (θ) measurements show that the surface hydrophilicity is notably improved by coating both PEI and PSS. Moreover, it was highlighted that the contact angle decreases monotonously with the amount of sprayed solution. Additionally, hydrophilicity enhancement was proved to be better with PSS (from 62 to 35°) than PEI (from 62 to 53°). Values of zeta-potential (ζ were estimated by measuring the streaming current generated by a pressure difference on both sides of a channel made by clamping two membranes. The ζ-values demonstrate that the deposits of PSS (negative at pH=5.5) allow an increase of the negative membrane charge, whereas the deposits of PEI (positive) lead to a positive surface charge. Zeta-potentials measurements also emphasize that the sprayed quantity has little impact on the membrane charge, except for very low quantities (2 μL/m²). The cross-flow filtration of salt solutions containing mono and divalent ions demonstrate that polymer deposition allows a strong enhancement of ion rejection. For instance, it is shown that rejection of a salt containing a divalent cation can be increased from 1 to 20 % and even to 35% by deposing 2 and 4 μL/cm² of PEI solution, respectively. This observation is coherent with the reversal of the membrane charge induced by PEI deposition. Similarly, the increase of negative charge induced by PSS deposition leads to an increase of NaCl rejection from 5 to 45 % due to electrostatic repulsion of the Cl- ion by the negative surface charge. Finally, a notable fall in the permeation flux due to the polymer layer coated at the surface was observed and the best polymer concentration in the sprayed solution remains to be determined to optimize performances.

Keywords: ultrafiltration, electrospray deposition, ion rejection, permeation flux, zeta-potential, hydrophobicity

Procedia PDF Downloads 158
1837 Investigating the Difference in Stability of Various Isomeric Hydrogen Bonded Dimers

Authors: Mohamed Ayoub

Abstract:

The structures and energetics of various isomeric hydrogen bonded dimers, such as (FH…OC, FH…CO), (FH…CNH, FH…NCH), (FH…N2O, FH…ON2), and (FH…NHCO, FH…OCNH) have been investigated using DFT B3LYP with aug-cc-pVTZ basis set and by natural bond orbital (NBO) analysis. For each isomeric pair we calculated: H-bond energy (ΔEB…H), charge-transfer (QCT), where B is atom bearing lone-pairs in CO, CNH, NCH, N2O, and NHCO, H-bond distances (RB…H), the elongation of HF bond (ΔRHF) and the red-shift of HF stretching frequency (ΔVHF). We conclude that the principle difference in the relative stability between each isomeric pair is attributed to distinctive interaction of carbon and oxygen lone pairs of CO, carbon and nitrogen lone-pairs of CNH and NCH, and nitrogen and oxygen lone pairs of N2O and NHCO into the unfilled antibond on HF (σ*HF).

Keywords: charge transfer, computational chemistry, isomeric hydrogen bond, natural bond orbital

Procedia PDF Downloads 215