• Title/Summary/Keyword: interaction energy.

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Molecular Dynamics Study to Investigate Ion Selectivity of Functionalized Carbon Nanotube Membranes (기능화된 탄소나노튜브 멤브레인의 이온 선택성에 관한 분자동역학 연구)

  • Suk, Myung Eun
    • Membrane Journal
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    • v.28 no.6
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    • pp.388-394
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    • 2018
  • Carbon nanotube (CNT) based membranes are promising candidates for separation membranes by showing high water transport rate and ion rejection rate according to their radii. The ion selectivity is an important factor to discover the full potential of CNT membranes, and it is affected by the functionalization of CNTs. With multivalent/size ion mixtures, the ion selectivity is affected by not only ion-functional groups interaction but also ion-ion interactions and ion size exclusion in a complex manner. In this study, molecular dynamics simulations are performed to study the ion selectivity of functionalized carbon nanotubes when multivalent/size ions are contained. The permeation energy barriers are calculated by plotting potential of mean force profiles, and various factors, such as CNT size and partial charges, affecting ion selectivity are investigated. The results presented here will be useful for designing CNT membranes for ion separation, biomimetic ion channels, etc.

Evolution of particle acceleration and instabilities in galaxy cluster shocks

  • van Marle, Allard Jan;Ryu, Dongsu;Kang, Hyesung;Ha, Ji-Hoon
    • The Bulletin of The Korean Astronomical Society
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    • v.43 no.2
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    • pp.42.2-43
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    • 2018
  • When galaxy clusters interact, the intergalactic gas collides, forming shocks that are characterized by a low sonic Mach number (~3) but a comparatively high Alfvenic Mach number (~30). Such shocks behave differently from the more common astrophysical shocks, which tend to have higher sonic Mach numbers. We wish to determine whether these shocks, despite their low sonic Mach number, are capable of accelerating particles and thereby contributing to the cosmic ray spectrum. Using the PIC-MHD method, which separates the gas into a thermal and a non-thermal component to increase computational efficiency, and relying on existing PIC simulations to determine the rate at which non-thermal particles are injected in the shock, we investigate the evolution of galaxy cluster shocks and their ability to accelerate particles. Depending on the chosen injection fraction of non-thermal particles into the shock, we find that even low-Mach shocks are capable of accelerating particles. However, the interaction between supra-thermal particles and the local magnetic field triggers instabilities and turbulence in the magnetic field. This causes the shock to weaken, which in turn reduces the effectiveness of the supra-thermal particle injection. We investigate how this influences the shock evolution by reducing the particle injection rate and energy and find that a reduction of the particle injection fraction at this stage causes an immediate reduction of both upstream and downstream instabilities. This inhibits particle acceleration. Over time, as the instabilities fade, the shock surface straightens, allowing the shock to recover. Eventually, we would expect this to increase the efficiency of the particle injection and acceleration to previous levels, starting the same series of events in an ongoing cycle of increasing and decreasing particle acceleration.

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Geomechanical assessment of reservoir and caprock in CO2 storage: A coupled THM simulation

  • Taghizadeh, Roohollah;Goshtasbi, Kamran;Manshad, Abbas Khaksar;Ahangari, Kaveh
    • Advances in Energy Research
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    • v.6 no.1
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    • pp.75-90
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    • 2019
  • Anthropogenic greenhouse gas emissions are rising rapidly despite efforts to curb release of such gases. One long term potential solution to offset these destructive emissions is the capture and storage of carbon dioxide. Partially depleted hydrocarbon reservoirs are attractive targets for permanent carbon dioxide disposal due to proven storage capacity and seal integrity, existing infrastructure. Optimum well completion design in depleted reservoirs requires understanding of prominent geomechanics issues with regard to rock-fluid interaction effects. Geomechanics plays a crucial role in the selection, design and operation of a storage facility and can improve the engineering performance, maintain safety and minimize environmental impact. In this paper, an integrated geomechanics workflow to evaluate reservoir caprock integrity is presented. This method integrates a reservoir simulation that typically computes variation in the reservoir pressure and temperature with geomechanical simulation which calculates variation in stresses. Coupling between these simulation modules is performed iteratively which in each simulation cycle, time dependent reservoir pressure and temperature obtained from three dimensional compositional reservoir models in ECLIPSE were transferred into finite element reservoir geomechanical models in ABAQUS and new porosity and permeability are obtained using volumetric strains for the next analysis step. Finally, efficiency of this approach is demonstrated through a case study of oil production and subsequent carbon storage in an oil reservoir. The methodology and overall workflow presented in this paper are expected to assist engineers with geomechanical assessments for reservoir optimum production and gas injection design for both natural gas and carbon dioxide storage in depleted reservoirs.

Development of Simplified DNBR Calculation Algorithm using Model-Based Systems Engineering Methodology

  • Awad, Ibrahim Fathy;Jung, Jae Cheon
    • Journal of the Korean Society of Systems Engineering
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    • v.14 no.2
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    • pp.24-32
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    • 2018
  • System Complexity one of the most common cause failure of the projects, it leads to a lack of understanding about the functions of the system. Hence, the model is developed for communication and furthermore modeling help analysis, design, and understanding of the system. On the other hand, the text-based specification is useful and easy to develop but is difficult to visualize the physical composition, structure, and behaviour or data exchange of the system. Therefore, it is necessary to transform system description into a diagram which clearly depicts the behaviour of the system as well as the interaction between components. According to the International Atomic Energy Agency (IAEA) Safety Glossary, The safety system is a system important to safety, provided to ensure the safe shutdown of the reactor or the residual heat removal from the reactor core, or to limit the consequences of anticipated operational occurrences and design basis accidents. Core Protection Calculator System (CPCS) in Advanced Power Reactor 1400 (APR 1400) Nuclear Power Plant is a safety critical system. CPCS was developed using systems engineering method focusing on Departure from Nuclear Boiling Ratio (DNBR) calculation. Due to the complexity of the system, many diagrams are needed to minimize the risk of ambiguities and lack of understanding. Using Model-Based Systems Engineering (MBSE) software for modeling the DNBR algorithm were used. These diagrams then serve as the baseline of the reverse engineering process and speeding up the development process. In addition, the use of MBSE ensures that any additional information obtained from auxiliary sources can then be input into the system model, ensuring data consistency.

Study on the Interaction between Depressants Zinc Sulfate and Xanthate on the Flotation of Sphalerite (섬아연석 억제제인 황산아연과 잔세이트의 상호 작용에 관한 연구)

  • KIM, Minkyu;YOU, Kwangsuk
    • Resources Recycling
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    • v.29 no.6
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    • pp.98-103
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    • 2020
  • In this study, the depression behavior of zinc sulfate on the sphalerite with the addition of potassium butyl xanthate was investigated to clear the relationship between zinc sulfate and xanthate in depression of sphalerite. As a result of the experiment, it was confirmed that the depress effect of zinc sulfate on the sphalerite declined with the increase of its addition amount. From the results of SEM-EDS and FT-IR analysis, it was found out that the amorphous precipitate of metal xanthate (Zn-BX) was formed in sphalerite concentrate, when the solubility product of [Zn+]·[BX] in the pulp solution exceeded 3.71×10-11, which is the solubility of Zn-butyl xanthate. It is considered that the Zn-butyl xanthate had a negative effect on the depression of sphalerite.

A novel preloading method for foundation underpinning for the remodeling of an existing building

  • Wang, Chengcan;Han, Jin-Tae;Kim, Seokjung;Jang, Young-Eun
    • Geomechanics and Engineering
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    • v.24 no.1
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    • pp.29-42
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    • 2021
  • The utilization of buildings can be improved by extending them vertically. However, the added load of the extension might require building foundations to be underpinned; otherwise, the loads on the foundations might exceed their bearing capacity. In this study, a preloading method was presented aiming at transferring partial loads from existing piles to underpinning piles. A pneumatic-type model preloading device was developed and used to carry out centrifuge experiments to evaluate the load-displacement behavior of piles, the pile-soil interaction during preloading, and the additional loading caused by vertical extension. The results showed that the preloading devices effectively transfer load from existing piles to underpinning piles. In the additional loading test of group piles, the load-sharing ratio of a pile increased with its stiffness. The load-sharing ratio of a preloaded micropile was less than that of a non-preloaded micropile as a result of the reduction in axial stiffness caused by preloading before additional loading. Therefore, a slight reduction of the load-sharing capacity of an underpinning pile should be considered if the preloading method is applied. Further, two full scale preloading devices was developed. The devices preload underpinning piles and thereby produce reaction forces on a reaction frame to jack existing piles upward, thus transferring load from the existing piles to the underpinning piles. Specifically, screw-type and hydraulic-jack type devices were developed for the practical application of foundation underpinning during vertical extension, and their operability and load transfer effect verified via full-scale structural experiments.

Design of the broadband pattern of a cymbal transducer array (심벌 트랜스듀서 배열의 광대역 패턴 설계)

  • Kim, Donghyun;Oh, Changmin;Shim, Hayeong;Kang, Soonkwan;Roh, Yongrae
    • The Journal of the Acoustical Society of Korea
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    • v.40 no.1
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    • pp.10-17
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    • 2021
  • The cymbal transducer is a miniaturized version of the Class V flextensional transducer. It has low resonant frequency and high output pressure characteristics compared with its size. However, since it has high quality factor and low energy conversion efficiency as well, it is often used as an array rather than single. When used as an array, a big change in the frequency characteristics occurs in comparison with that of the single transducer due to the interaction between constituent transducers. In this study, we designed a pattern of cymbal array with a view to having broadband characteristics. Three transducers having different center frequencies were designed first. The designed cymbal transducers were used to construct all possible patterns of a 3 × 3 planar array. After analyzing frequency characteristics of these patterns, based on the results, we derived the most effective pattern to achieve a higher fractional bandwidth. The derived array pattern showed an improvement of the fractional bandwidth by 24.9 % in comparison with the reference model.

Band structure, electron-phonon interaction and superconductivity of yttrium hypocarbide

  • Dilmi, S.;Saib, S.;Bouarissa, N.
    • Current Applied Physics
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    • v.18 no.11
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    • pp.1338-1344
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    • 2018
  • Band parameters and superconductivity of yttrium hypocarbide ($Y_2C$) have been investigated. The computations are performed using first-principles pseudopotential method within a generalized gradient approximation. The equilibrium lattice parameters have been determined and compared with experiment. Moreover, the material of interest is found to be stiffer for strains along the a-axis than those along the c-axis. A band-structure analysis of $Y_2C$ implied that the latter has a metallic character. The examination of Eliashberg Spectral Function indicates that Y-related phonon modes as well as C-related phonon modes are considerably involved in the progress of scattering of electrons. By integrating this function, the value of the average electron-phonon coupling parameter (${\lambda}$) is found to be 0.362 suggesting thus that $Y_2C$ is a weak coupling Bardeen-Copper-Schrieffer superconductor. The use of a reasonable value for the effective Coulomb repulsion parameter (${\mu}^*=0.10$) yielded a superconducting critical temperature $T_c$ of 0.59 K which is comparable with a previous theoretical value of 0.33 K. Upon compression (at pressure of 10 GPa) ${\lambda}$ and $T_c$ are increased to be 0.366 and 0.89 K, respectively, showing thus the pressure effect on the superconductivity in $Y_2C$. The spin-polarization calculations showed that the difference in the total energy between the magnetic and non-magnetic $Y_2C$ is weak.

Stable Anisotropic Freezing Modeling Technique Using the Interaction between IISPH Fluids and Ice Particles (안정적이고 이방성한 빙결 모델링을 위한 암시적 비압축성 유체와 얼음 입자간의 상호작용 기법)

  • Kim, Jong-Hyun
    • Journal of the Korea Computer Graphics Society
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    • v.26 no.5
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    • pp.1-13
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    • 2020
  • In this paper, we propose a new method to stable simulation the directional ice shape by coupling of freezing solver and viscous water flow. The proposed ice modeling framework considers viscous fluid flow in the direction of ice growth, which is important in freezing simulation. The water simulation solution uses the method of applying a new viscous technique to the IISPH(Implicit incompressible SPH) simulation, and the ice direction and the glaze effect use the proposed anisotropic freezing solution. The condition in which water particles change state to ice particles is calculated as a function of humidity and new energy with water flow. Humidity approximates a virtual water film on the surface of the object, and fluid flow is incorporated into our anisotropic freezing solution to guide the growth direction of ice. As a result, the results of the glaze and directional freezing simulations are shown stably according to the flow direction of viscous water.

Recent Advances on Ionic Liquid based Mixed Matrix Membrane for CO2 Separation (CO2 분리를 위한 이온성 액체 기반 혼합 매트릭스 멤브레인의 최근 발전)

  • Wang, Chaerim;Patel, Rajkumar
    • Membrane Journal
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    • v.31 no.1
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    • pp.1-15
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    • 2021
  • The membrane-based CO2 capture is a fast-growing branch in gas separating field. Ionic liquid assisted mixed matrix membrane (MMM), which consists of organic fillers with dispersed ionic liquid, shows high potentiality as a candidate for CO2 separation medium. In MMM, various kinds of ionic liquid and inorganic filler are incorporated into polymer to enhance gas separating performance. Especially, the strong interaction between ionic liquid and organic filler gives huge influence on enhancing the separating performance by increasing affinity, selectivity and adsorption of CO2 into the framework. Also the mechanical properties of metal organic framework are positively tuned by input of ionic liquid to improve CO2 permeability and selectivity. In this review, study of various combinations of ionic liquid and metal organic framework (MOF) in the polymeric membrane for carbon dioxide separation is discussed.