• 제목/요약/키워드: Molecular modelling

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Progresses and new perspectives of integrated operations for a sustainable industrial growth

  • Drioli, Enrico
    • 한국막학회:학술대회논문집
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    • 한국막학회 1998년도 추계 총회 및 학술발표회
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    • pp.11-14
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    • 1998
  • 1. Introduction : Research progresses in Chemistry and Chemical Engineering have been made during the last decades with important contributions to the industrial development and to the quality of our life. An interesting case is related to the membrane science and technology continuous impact to innovative processes and products, particularly appropriate for a sustainable industrial growth. Membrane operations have been familiar for many years to biologists and chemists working in their laboratorier or studying biological phenomena. Only recently engineers started to operate in' this area. The preparation of asymmetric CA membranes at University of California, Los Angeles in the early 60s is generally recognized as a crucial moment for membranology (1). Loeb and Sourirajan with their discovery of how to increase significantly the permeability of polymeric membranes without significant changes in their selectivity, made realistic the possibility of their use in large scale operations for desalting brackish and sea water by reverse osmosis and for various other molecular separations in different industrial areas. Reverse osmosis is today a well recognized basic unit operations, togheter with ultrafiltration, crossflow microfiltration,. nanofiltration, all pressure driven membrane processes. Already in 1992 more than 4 milIions m$^3$/day were the total capacity of RO desalination plants and in 1995 more than 180.000 m$^2$ of ultrafiltration membranes were installed for the treatment of wheys and milk (2) (3).

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Fluid flow dynamics in deformed carbon nanotubes with unaffected cross section

  • Rezaee, Mohammad;Yeganegi, Arian;Namvarpour, Mohammad;Ghassemi, Hojat
    • Advances in nano research
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    • 제12권3호
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    • pp.253-261
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    • 2022
  • Numerical modelling of an integrated Carbon NanoTube (CNT) membrane is only achievable if probable deformations and realistic alterations from a perfect CNT membrane are taken into account. Considering the possible forms of CNTs, bending is one of the most probable deformations in these high aspect ratio nanostructures. Hence, investigation of effect associated with bent CNTs are of great interest. In the present study, molecular dynamics simulation is utilized to investigate fluid flow dynamics in deformed CNT membranes, specifically when the tube cross section is not affected. Bending in armchair (5,5) CNT was simulated using Tersoff potential, prior to flow rate investigation. Also, to study effect of inclined entry of the CNT to the membrane wall, argon flow through generated inclined CNT membranes is examined. The results show significant variation in both cases, which can be interpreted as counter-intuitive, since the cross section of the CNT was not deformed in either case. The distribution of fluid-fluid and fluid-wall interaction potential is investigated to explain the anomalous behavior of the flow rate versus bending angle.

무수축 콘크리트 혼화제를 활용한 New Austria Tunnel Method 수지에서 Monte Carlo 시뮬레이션에 관한 연구 (A Study on Monte Carlo Simulation in Resin of New Austria Tunnel Method by admixture for Shrinkage Compensating Concrete)

  • 김기준;성완모;김주한;정형학
    • 한국응용과학기술학회지
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    • 제34권1호
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    • pp.125-131
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    • 2017
  • 콘크리트 혼화제의 무수축 그라우트에서 산란체와 흡수체의 영향은 빛산란에 의해 파장에 대한 산란세기로 설명된다. New Austria Tunnel Method의 수지에 대한 산란의 분자특성들은 연구하기 위해 Monte Carlo Simulation하였다. 이는 산란매질에서 광학적 파라미터들(${\mu}_s$, ${\mu}_a$, ${\mu}_t$)에 의해 조사되어 그들의 영향을 알 수 있었다. 산란매질에서 광자에 대한 빛 분포에 의한 결과는 광원에서 검출기까지 거리가 가까우면 무수축혼화제의 산란이 증가하여 산란세기가 크게 나타나는데 혼화제가 첨가함에 따라 무수축 성질이 크게 나타났다. 이는 강구조물의 내구성을 위한 코팅과 부식에서 좋은 모델을 디자인하는데 도움이 될 것이다.

산업재해 안전을 위한 New Austria Tunnel Method 수지에서 빔산란에 관한 Monte Carlo 시뮬레이션에 관한 연구 (A Study on Monte Carlo Simulation by Beam Scattering in Resin of New Austria Tunnel Method for Safety of Industrial Disaster)

  • 김기준;이주엽
    • 한국응용과학기술학회지
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    • 제29권3호
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    • pp.473-479
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    • 2012
  • 혼탁매질에서 산란체와 흡수체의 영향은 빛산란에 의해 파장에 대한 산란세기로 설명된다. New Austria Tunnel Method의 수지에 대한 산란의 분자특성들은 연구하기 위해 Monte Carlo Simulation하였다. 이는 산란매질에서 광학적 파라미터들(${\mu}_s$, ${\mu}_a$, ${\mu}_t$)에 의해 조사되어 그들의 영향을 알 수 있었다. 산란매질에서 광자에 대한 빛분포에 의한 결과는 광원에서 검출기까지 거리가 가까우면 산란이 증가하여 산란세기가 크게 나타났다. 이는 강구조물의 내구성을 위한 코팅과 부식에서 좋은 모델을 디자인하는데 도움이 될 것이다.

Listener Auditory Perception Enhancement using Virtual Sound Source Design for 3D Auditory System

  • Kang, Cheol Yong;Mariappan, Vinayagam;Cho, Juphil;Lee, Seon Hee
    • International journal of advanced smart convergence
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    • 제5권4호
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    • pp.15-20
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    • 2016
  • When a virtual sound source for 3D auditory system is reproduced by a linear loudspeaker array, listeners can perceive not only the direction of the source, but also its distance. Control over perceived distance has often been implemented via the adjustment of various acoustic parameters, such as loudness, spectrum change, and the direct-to-reverberant energy ratio; however, there is a neglected yet powerful cue to the distance of a nearby virtual sound source that can be manipulated for sources that are positioned away from the listener's median plane. This paper address the problem of generating binaural signals for moving sources in closed or in open environments. The proposed perceptual enhancement algorithm composed of three main parts is developed: propagation, reverberation and the effect of the head, torso and pinna. For propagation the effect of attenuation due to distance and molecular air-absorption is considered. Related to the interaction of sounds with the environment, especially in closed environments is reverberation. The effects of the head, torso and pinna on signals that arrive at the listener are also objectives of the consideration. The set of HRTF that have been used to simulate the virtual sound source environment for 3D auditory system. Special attention has been given to the modelling and interpolation of HRTFs for the generation of new transfer functions and definition of trajectories, definition of closed environment, etc. also be considered for their inclusion in the program to achieve realistic binaural renderings. The evaluation is implemented in MATLAB.

자연환기상태 실내공간에서의 화학작용제 확산 모델링 연구 (A Study on the Chemical Warfare Agents Dispersion Modelling in a Naturally Ventilated Indoor System)

  • 계영식;정우영;김용준
    • 한국군사과학기술학회지
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    • 제11권4호
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    • pp.133-140
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    • 2008
  • The purpose of this study is to provide response methods to minimize the damage from chemical terrorism in a naturally ventilated indoor system using several types of dispersion simulations. Three chemical warfare agents such as sarin(GB), phosgene and chlorine gas which have high potential to be used in terror or to be involved with accidents were selected in this simulation. Fire dynamic simulation based on Large Eddy Simulation which is effective because of less computational effort and detailed expression of the dispersion flow was adopted to describe the dispersion behavior of these agents. When the vent speed is 0.005m/s, the heights of 0.1 agent mass fraction are 0.9m for sarin, 1.0m for phosgene and 1.1m for chlorine gas, and the maximum mass fraction are 0.27 for all three agents. However, when the vent speed is increased to 0.05m/s, the heights of 0.1 agent mass fraction become 1.6m for all three agents and maximum mass fraction inside the room increase to 0.70 for sarin, 0.58 for phosgene and 0.53 for chlorine gas. It is shown that molecular weight of the agents has an important role for dispersion, and it is important to install ventilation system with height less than 1.6m to minimize the damage from chemical toxicity.

키토산 기반 분자 각인 고분자 필름의 슐린닥 흡착 및 방출 특성 (Adsorption and Release Characteristics of Sulindac on Chitosan-based Molecularly Imprinted Functional Polymer Films)

  • 윤연흠;윤순도;나재운;심왕근
    • 공업화학
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    • 제30권2호
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    • pp.233-240
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    • 2019
  • 분자인식기술은 특정 분자를 고분자 매트릭스에 각인시켜 특정 분자의 선택성을 높이는 기술로 관심을 받아왔다. 이 연구에서는 Sulindac (SLD)을 각인시킨 키토산 기반 약물 전달용 필름의 흡착 및 방출 특성을 가소제, 온도, pH를 변화시켜 실험하고 그 결과를 관련 모델식으로 해석하였다. SLD 각인 고분자 필름의 약물 흡착은 Freundlich와 Sips식이 Langmuir식보다 더 잘 설명되었고 binding site 에너지 분포 함수는 SLD와 고분자 필름 간의 흡착 특성관계를 이해하는데 유용하였다. 그리고 SLD 각인 고분자 필름의 약물 방출은 Fickian 확산 거동을 보인 반면, 인공피부조건에서는 non-Fickian 확산 거동을 따랐다.

BEEF MEAT TRACEABILITY. CAN NIRS COULD HELP\ulcorner

  • Cozzolino, D.
    • 한국근적외분광분석학회:학술대회논문집
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    • 한국근적외분광분석학회 2001년도 NIR-2001
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    • pp.1246-1246
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    • 2001
  • The quality of meat is highly variable in many properties. This variability originates from both animal production and meat processing. At the pre-slaughter stage, animal factors such as breed, sex, age contribute to this variability. Environmental factors include feeding, rearing, transport and conditions just before slaughter (Hildrum et al., 1995). Meat can be presented in a variety of forms, each offering different opportunities for adulteration and contamination. This has imposed great pressure on the food manufacturing industry to guarantee the safety of meat. Tissue and muscle speciation of flesh foods, as well as speciation of animal derived by-products fed to all classes of domestic animals, are now perhaps the most important uncertainty which the food industry must resolve to allay consumer concern. Recently, there is a demand for rapid and low cost methods of direct quality measurements in both food and food ingredients (including high performance liquid chromatography (HPLC), thin layer chromatography (TLC), enzymatic and inmunological tests (e.g. ELISA test) and physical tests) to establish their authenticity and hence guarantee the quality of products manufactured for consumers (Holland et al., 1998). The use of Near Infrared Reflectance Spectroscopy (NIRS) for the rapid, precise and non-destructive analysis of a wide range of organic materials has been comprehensively documented (Osborne et at., 1993). Most of the established methods have involved the development of NIRS calibrations for the quantitative prediction of composition in meat (Ben-Gera and Norris, 1968; Lanza, 1983; Clark and Short, 1994). This was a rational strategy to pursue during the initial stages of its application, given the type of equipment available, the state of development of the emerging discipline of chemometrics and the overwhelming commercial interest in solving such problems (Downey, 1994). One of the advantages of NIRS technology is not only to assess chemical structures through the analysis of the molecular bonds in the near infrared spectrum, but also to build an optical model characteristic of the sample which behaves like the “finger print” of the sample. This opens the possibility of using spectra to determine complex attributes of organic structures, which are related to molecular chromophores, organoleptic scores and sensory characteristics (Hildrum et al., 1994, 1995; Park et al., 1998). In addition, the application of statistical packages like principal component or discriminant analysis provides the possibility to understand the optical properties of the sample and make a classification without the chemical information. The objectives of this present work were: (1) to examine two methods of sample presentation to the instrument (intact and minced) and (2) to explore the use of principal component analysis (PCA) and Soft Independent Modelling of class Analogy (SIMCA) to classify muscles by quality attributes. Seventy-eight (n: 78) beef muscles (m. longissimus dorsi) from Hereford breed of cattle were used. The samples were scanned in a NIRS monochromator instrument (NIR Systems 6500, Silver Spring, MD, USA) in reflectance mode (log 1/R). Both intact and minced presentation to the instrument were explored. Qualitative analysis of optical information through PCA and SIMCA analysis showed differences in muscles resulting from two different feeding systems.

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Novel synthesis of nanocrystalline thin films by design and control of deposition energy and plasma

  • Han, Jeon G.
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2016년도 제50회 동계 정기학술대회 초록집
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    • pp.77-77
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    • 2016
  • Thin films synthesized by plasma processes have been widely applied in a variety of industrial sectors. The structure control of thin film is one of prime factor in most of these applications. It is well known that the structure of this film is closely associated with plasma parameters and species of plasma which are electrons, ions, radical and neutrals in plasma processes. However the precise control of structure by plasma process is still limited due to inherent complexity, reproducibility and control problems in practical implementation of plasma processing. Therefore the study on the fundamental physical properties that govern the plasmas becomes more crucial for molecular scale control of film structure and corresponding properties for new generation nano scale film materials development and application. The thin films are formed through nucleation and growth stages during thin film depostion. Such stages involve adsorption, surface diffusion, chemical binding and other atomic processes at surfaces. This requires identification, determination and quantification of the surface activity of the species in the plasma. Specifically, the ions and neutrals have kinetic energies ranging from ~ thermal up to tens of eV, which are generated by electron impact of the polyatomic precursor, gas phase reaction, and interactions with the substrate and reactor walls. The present work highlights these aspects for the controlled and low-temperature plasma enhanced chemical vapour disposition (PECVD) of Si-based films like crystalline Si (c-Si), Si-quantum dot, and sputtered crystalline C by the design and control of radicals, plasmas and the deposition energy. Additionally, there is growing demand on the low-temperature deposition process with low hydrogen content by PECVD. The deposition temperature can be reduced significantly by utilizing alternative plasma concepts to lower the reaction activation energy. Evolution in this area continues and has recently produced solutions by increasing the plasma excitation frequency from radio frequency to ultra high frequency (UHF) and in the range of microwave. In this sense, the necessity of dedicated experimental studies, diagnostics and computer modelling of process plasmas to quantify the effect of the unique chemistry and structure of the growing film by radical and plasma control is realized. Different low-temperature PECVD processes using RF, UHF, and RF/UHF hybrid plasmas along with magnetron sputtering plasmas are investigated using numerous diagnostics and film analysis tools. The broad outlook of this work also outlines some of the 'Grand Scientific Challenges' to which significant contributions from plasma nanoscience-related research can be foreseen.

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