• Title/Summary/Keyword: Molecular Simulation

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Effect of Clearance between a Rotor and Stator of a Disk-Type Drag Pump on the Pumping Performance (고속 회전하는 원판형 드래그펌프 회전익과 고정익 사이 간극이 배기 성능에 미치는 영향)

  • Kwon, Myoung-Keun;Lee, Soo-Yong;Hwang, Young-Kyu
    • Proceedings of the KSME Conference
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    • 2004.11a
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    • pp.1640-1645
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    • 2004
  • The pumping characteristics of a single-stage disk-type drag pump ( DTDP ) are calculated,for the variation of the vertical clearance between a rotor and stator and of the radial clearance between a rotor and casing wall, by the three-dimensional direct simulation Monte Carlo (DSMC)method. The gas flow mainly belongs to the molecular transition flow region. Spiral channels of a DTDP are cut on the both the upper and lower sides of a rotating disk, but the stationary disks are planar. As a consequence of results, the vertical and radial clearances have a significant effect on the pumping performance. Experiments are performed under the outlet pressure range of 0.4 $^{\sim}$ 533 Pa. When the numerical results are compared to the experimental data, the numerical results agree well qualitatively.

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Study on Boundary Lubrication in the Sliding Bearing System under High Load and Speed (고하중과 고속 미끄럼 베어링 시스템의 경계윤활에 대한 연구)

  • 장시열
    • Tribology and Lubricants
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    • v.15 no.3
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    • pp.248-256
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    • 1999
  • Many tribological components in automobile engine undergo high load and sliding speed with thin film thickness. The lubrication characteristics of the components are regarded as ether hydrodynamic lubrication or boundary lubrication, whereas in a working cycle they actually have both characteristics. Many modem engine lubricants have various additives for better performance which make boundary film formation even under hydrodynamic lubrication regime. Conventional Reynolds equation with the viewpoints of continuum mechanics concerns only bulk viscosity of lubricant, which means that its simulation does not give insights on boundary lubrication characteristics. However, many additives of modern engine lubricant provide mixed modes of boundary lubrication characteristics and hydrodynamic lubrication. Especially, high molecular weight polymeric viscosity index improvers form boundary film on the solid surface and cause non-Newtonian fluid effect of shear thinning. This study has performed the investigation about journal bearing system with the mixed concepts of boundary lubrication and hydrodynamic lubrication which happen concurrently in many engine components under the condition of viscosity index improver added.

Determination of the initial cross-sections for the $C_4F_6$ molecule from the electron drift velocity ($C_4F_6$-Ar혼합기체에서의 Plasma Discharge Simulation을 위한 $C_4F_6$ 초기단면적 결정)

  • Lee, Kyung-Yeob;Jeon, Byung-Hoon
    • Proceedings of the KIEE Conference
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    • 2011.07a
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    • pp.1544-1545
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    • 2011
  • For quantitative understanding of gas discharge phenomena, we should know electron collision cross section. Processing plasma etching of semiconductor, and research are being used in the etching source $C_4F_6$ gas may be used by itself and mixed with other gases are also used. However, the molecular gas $C_4F_6$ study on the characteristics of the electron transport and the cross-sectional area of the decision is still lacking. Therefore, we understand the electron transport characteristics and analysed the electron transport coefficients. And to understand and interpret physical properties of the ionization coefficient ${\alpha}$/N, and the attachment coefficient ${\eta}$/N in $C_4F_6$ gas.

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Polyethylene flow prediction with a differential multi-mode Pom-Pom model

  • Rutgers, R.P.G.;Clemeur, N.;Debbaut, B.
    • Korea-Australia Rheology Journal
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    • v.14 no.1
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    • pp.25-32
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    • 2002
  • We report the first steps of a collaborative project between the University of Queensland, Polyflow, Michelin, SK Chemicals, and RMIT University, on simulation, validation and application of a recently introduced constitutive model designed to describe branched polymers. Whereas much progress has been made on predicting the complex flow behaviour of many - in particular linear - polymers, it sometimes appears difficult to predict simultaneously shear thinning and extensional strain hardening behaviour using traditional constitutive models. Recently a new viscoelastic model based on molecular topology, was proposed by McLeish and carson (1998). We explore the predictive power of a differential multi-mode version of the porn-pom model for the flow behaviour of two commercial polymer melts: a (long-chain branched) low-density polyethylene (LDPE) and a (linear) high-density polyethylene (HDPE). The model responses are compared to elongational recovery experiments published by Langouche and Debbaut (19c99), and start-up of simple shear flow, stress relaxation after simple and reverse step strain experiments carried out in our laboratory.

Kinetic Study of the Lipase-Catalyzed Interesterification of Triolein and Stearic Acid in Nonpolar Media

  • Chi, Young-Min
    • BMB Reports
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    • v.30 no.1
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    • pp.7-12
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    • 1997
  • The kinetics of the interesterification of triolein and stearic acid catalyzed by immobilized Rhizopus delemar lipase were studied in a batch operation. In order to clarify the mechanisms of this reaction, three models are discussed under various conditions in terms of the ratio of triolein and stearic acid. The rate constants involved in the proposed model were determined by combining the numerical Gauss-elemination method, and the trial-and-error method so as to fit the calculated results with the experimental data. The accuracy of the obtained rate constants was confirmed after they were substituted for simultaneous differential equations and the equations simulated using an adaptive step-size Runge-Kutta method. Finally, the model which agrees with the calculated results and the experimental data was selected.

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Superdiffusion and Randomness in Advection Flow Fields (이류 유동장의 초확산과 무작위성)

  • Kim, In Chan
    • Transactions of the Korean Society of Mechanical Engineers B
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    • v.23 no.9
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    • pp.1163-1171
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    • 1999
  • Superdiffusive transport motions of passive scalars are numerically considered for various advection velocity fields. Calculated exponents ${\alpha}$ in the superdiffusion-defining relation ${\sigma}^2(t){\sim}t^{\alpha}$ for model flow fields agree to the theoretically predicted values. Simulation results show that the superdiffusion takes place as the tracers' motion become less random, compared to their motion at the pure molecular diffusion. Whether the flow field is random or not, degrees of superdiffusion are directly related to the velocity autocorrelation functions along the tracers Lagrangian trajectories that characterize degrees of randomness of the tracers' motion.

Characteristics of HOMO and LUMO Energy Potentials toward Rhodamine 6G-Naphthaldehyde Chemosensor

  • Kim, Hyungjoo;Lee, Do-Hyun;Son, Young-A
    • Textile Coloration and Finishing
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    • v.25 no.1
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    • pp.1-6
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    • 2013
  • Nowdays, the computational simulation of molecular energy potentials and the empirical evidence using electrochemical reduction/oxidation values are very significant factors to predict of molecule's energy potentials. The prepared chemosensor herein consists of spirolactam ring system in the structure, providing intra-structural change with metal cation binding. In this study, rhodamine 6G-Naphthaldehyde chemosensor was determined and compared with HOMO/LUMO energy levels by computational calculation and cyclic voltammogram method.

Removal of Cd(II) from water using carbon, boron nitride and silicon carbide nanotubes

  • Azamat, Jafar;Hazizadeh, Behzad
    • Membrane and Water Treatment
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    • v.9 no.1
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    • pp.63-68
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    • 2018
  • Molecular dynamics simulations were used to study the removal of Cd(II) as a heavy metal from wastewater using armchair carbon nanotube, boron nitride nanotube and silicon carbide nanotubes under applied electric field. The system contains an aqueous solution of $CdCl_2$ as a heavy metal and a (7,7) nanotube as a nanostructured membrane, embedded in a silicon nitride membrane. An external electric field was applied to the considered system for the removal of $Cd^{2+}$ through nanotubes. The simulation results show that in the same conditions, considered armchair nanotubes were capable to remove $Cd^{2+}$ from wastewater with different ratios. Our results reveal that the removal of heavy metals ions through armchair carbon, boron nitride and silicon carbide nanotubes was attributed to the applied electric field. The selective removal phenomenon is explained with the calculation of potential of mean force. Therefore, the investigated systems can be recommended as a model for the water treatment.

Adaptive Iterative Depeckling of SAR Imagery (반복 적응법에 의한 SAR 잡음 제거)

  • Lee, Sang-Hoon
    • Proceedings of the KSRS Conference
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    • 2007.03a
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    • pp.126-129
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    • 2007
  • In this paper, an iterative MAP approach using a Bayesian model based on the lognormal distribution for image intensity and a GRF for image texture is proposed for despeckling the SAR images that are corrupted by multiplicative speckle noise. When the image intensity is logarithmically transformed, the speckle noise is approximately Gaussian additive noise, and it tends to a normal probability much faster than the intensity distribution. The MRF is incorporated into digital image analysis by viewing pixel type s as states of molecules in a lattice-like physical system defined on a GRF. Because of the MRFGRF equivalence, the assignment of an energy function to the physical system determines its Gibbs measure, which is used to model molecular mteractions. The proposed adaptive iterative method was evaluated using simulation data generated by the Monte Carlo method. In the extensive experiments of this study, the proposed method demonstrated the capability to relax speckle noise and estimate noise-free intensity.

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백금 기반 2종 나노입자에 대한 원자단위 시뮬레이션

  • Nam, Ho-Seok;Yun, Ga-Yeong;Kim, Gi-Beom;Jo, A-Yeong;Lee, Seung-Cheol;O, Jeong-Su;Choe, Jeong-Hye
    • Proceedings of the Materials Research Society of Korea Conference
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    • 2011.05a
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    • pp.9.1-9.1
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    • 2011
  • 나노입자는 벌크에 비해 월등히 큰 비표면적(surface-to-volume ratio)과 작은 사이즈에서 오는 양자효과로 인해 촉매나 나노 전자 소자 등 여러 분야에서 응용되고 있다. 특히 백금 나노입자는 수소나 메탄올의 산화, 산소환원 반응의 독보적인 촉매로서 연료전지의 산화극과 환원극의 촉매로 널리 활용되고 있다. 본 연구에서는 높은 가격의 백금의 사용량을 줄일 수 있는 합금 나노입자 촉매에 대한 연구의 일환으로 Pd, Au, Cu, Ag 등의 원소를 활용한 합금 나노입자에 대한 구조 및 열역학적 안정성에 대한 연구를 수행하였다. 다양한 합금에 대한 원자간 포텐셜을 개발하였고, 이를 기반으로 몬테카를로 및 분자동력학 시뮬레이션을 수행하여 Pd-Pt, Cu-Pt, Ag-Pt, Au-Pt 이원계 합금 나노입자의 다양한 원자 구조 및 형상에 따른 결합에너지와 열역학적 특성에 대하여 분석하였다.

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