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分子動力学法を用いた気液相変化シミュレーション

Research Project

Project/Area Number 12J06049
Research Category

Grant-in-Aid for JSPS Fellows

Allocation TypeSingle-year Grants
Section国内
Research Field Thermal engineering
Research InstitutionKeio University

Principal Investigator

徐 東郁  慶應義塾大学, 理工学部, 特別研究員(PD)

Project Period (FY) 2012 – 2013
Project Status Completed (Fiscal Year 2013)
Budget Amount *help
¥1,800,000 (Direct Cost: ¥1,800,000)
Fiscal Year 2013: ¥900,000 (Direct Cost: ¥900,000)
Fiscal Year 2012: ¥900,000 (Direct Cost: ¥900,000)
Keywords不均一核生成 / 分子動力学 / 気液相変化 / ナノチューブ / 相変化 / 曲率効果 / ナノ粒子
Research Abstract

The primary objective of this research was to understand the heterogeneous nucleation phenomena occurring on various seed configurations, sizes, and supersaturation ratios. The plan for this fiscal year was to expand the research from a monatomic supersaturated vapor to water vapor, and carry out simulations for carbon and sulfuric acid particles acting as precursors. Additionally, developing a numerical model that incorporates how the size, shape, and supersaturation ratio alters nucleation was the final goal.
The direction of the study was modified and a thorough study on nucleation and condensation with nanotube seeds was conducted. A nanotube was selected to verify how a seed with a pore would alter the homogeneous nucleation characteristics. Furthermore, a lid was placed on each end of the tube to eliminate the pore making the seed a cylinder. The hollow cylinder was filled with molecules, and the growth on the seeds for the hollow cylinder and filled version were compared to confirm the existence of a mass effect. This modification in the plan was decided to be more essential in understanding how fundamental geometry alters nucleation characteristics rather than performing studies on specific molecules such as carbon or sulfuric acid.
Calculations for the water vapor are being conducted, and the results of the study will come out next year. The numerical model is also being constructed. The model incorporates a seed size effect, Kelvin effect, aspect ratio effect, pore effect, mass effect, and supersaturation ratio effect.
The results from the research have been published and presented in various journals and conferences.

Strategy for Future Research Activity

(抄録なし)

Report

(2 results)
  • 2013 Annual Research Report
  • 2012 Annual Research Report
  • Research Products

    (16 results)

All 2013 2012 Other

All Journal Article (5 results) (of which Peer Reviewed: 4 results) Presentation (11 results)

  • [Journal Article] Molecular dynamics simulation of heterogeneous nucleation on nanorods2013

    • Author(s)
      Suh, Donguk, Yasuoka, Kenji, and Zeng, Xiao Cheng
    • Journal Title

      Nucleation and Atmospheric Aerosols : 19th International Conference

      Volume: 1527 Pages: 97-100

    • Related Report
      2013 Annual Research Report
  • [Journal Article] Kinetic Analysis on Nanoparticle Condensation by Molecular Dynamics2013

    • Author(s)
      Suh Donguk, Yasuoka, Kenji
    • Journal Title

      Journal of Heat Transfer

      Volume: (掲載決定)

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Nanoparticle Growth Analysis by Molecular Dynamics : Cubic Seed2012

    • Author(s)
      Suh, Donguk, Yasuoka, Kenji
    • Journal Title

      Journal of Physical Chemistry B

      Volume: 116 Issue: 50 Pages: 14637-14649

    • DOI

      10.1021/jp3044658

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] LIPS method : an improved IPS method using linear combinations of basis potentials2012

    • Author(s)
      Takahashi, Kazuaki, Tetsu, Narumi, Suh, Donguk, Yasuoka, Kenji
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 8 Issue: 11 Pages: 4503-4516

    • DOI

      10.1021/ct3003805

    • Related Report
      2012 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular Dynamics Simulation of Vapor Condensation on Nanotubes

    • Author(s)
      Suh, Donguk, Yasuoka, Kenji, and Zeng, Xiao Cheng
    • Journal Title

      Journal of Heat Transfer

      Volume: (掲載確定)

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Presentation] Molecular Dynamics Simulation of Vapor Condensation on Nanotubes2013

    • Author(s)
      Suh, Donguk
    • Organizer
      4^<th> ASME Micro/Nano Heat and Mass Transfer International Conference
    • Place of Presentation
      Hong Kong, China
    • Year and Date
      2013-12-26
    • Related Report
      2013 Annual Research Report
  • [Presentation] Heterogeneous Nucleation on Various Seed Configurations by Molecular Dynamics2013

    • Author(s)
      Suh, Donguk
    • Organizer
      3rd Intemational Conference on Molecular Simulations
    • Place of Presentation
      Kobe, Japan
    • Year and Date
      2013-11-20
    • Related Report
      2013 Annual Research Report
  • [Presentation] Applications of a Linear-combination-based Isotropic Periodic Sum Method in Molecular Dynamics Simulations2013

    • Author(s)
      Takahashi, Kazuaki
    • Organizer
      3rd Intemational Conference on Molecular Simulations
    • Place of Presentation
      Kobo, Japan
    • Year and Date
      2013-11-20
    • Related Report
      2013 Annual Research Report
  • [Presentation] Molecular Dynamics Simulation of Heterogeneous Nucleation on Various Seed Shapes2013

    • Author(s)
      Suh, Donguk
    • Organizer
      1st Intemational Symposium on Material and Biological Sciences
    • Place of Presentation
      Tokyo, Japan
    • Year and Date
      2013-09-11
    • Related Report
      2013 Annual Research Report
  • [Presentation] Molecular Dynamics Simulation of Heterogeneous Nucleation on Nanorods2013

    • Author(s)
      Suh, Donguk
    • Organizer
      19^<th> International Conference on Nucleation and Atmospheric Aerosols
    • Place of Presentation
      Fort Collins, USA
    • Year and Date
      2013-06-28
    • Related Report
      2013 Annual Research Report
  • [Presentation] Heterogeneous Nucleation on Nano-Rods and Nanotubes by Molecular Dynamics2013

    • Author(s)
      Suh, Donguk
    • Organizer
      17th Research Workshop : Nucleation Theory and Applications
    • Place of Presentation
      Dubna, Russia
    • Year and Date
      2013-04-16
    • Related Report
      2013 Annual Research Report
  • [Presentation] Vapor-to-Liquid Nucleation Studies by Molecular Dynamics Simulation2013

    • Author(s)
      Suh, Donguk
    • Organizer
      5^<th> Global COE Symposium
    • Place of Presentation
      Yokohama, Japan
    • Year and Date
      2013-03-04
    • Related Report
      2012 Annual Research Report
  • [Presentation] Shape Effect Study on Heterogeneous Nucleation by Molecular Dynamics2012

    • Author(s)
      Suh, Donguk
    • Organizer
      26th Annual Meeting of the Molecular Simulation Society of Japan
    • Place of Presentation
      Fukuoka, Japan
    • Year and Date
      2012-11-26
    • Related Report
      2012 Annual Research Report
  • [Presentation] Molecular Dynamics Simulation on Homogeneous Nucleation of Methanol2012

    • Author(s)
      Suh, Donguk
    • Organizer
      3rd International Forum on Heat Transfer
    • Place of Presentation
      Nagasaki, Japan
    • Year and Date
      2012-11-15
    • Related Report
      2012 Annual Research Report
  • [Presentation] Heterogeneous Nucleation of Nanoscale Seed Particles by Molecular Dynamics2012

    • Author(s)
      Suh, Donguk
    • Organizer
      9th Iberoamerican Conference on Phase Equilibria and Fluid Properties for Process Design
    • Place of Presentation
      Puerto Varas, Chile
    • Year and Date
      2012-10-08
    • Related Report
      2012 Annual Research Report
  • [Presentation] Kinetic Analysis on Nanoparticle Condensation by Molecular Dynamics2012

    • Author(s)
      Suh, Donguk
    • Organizer
      ASME 10th International Conference on Nanochannels, Microchannels, and Minichannels
    • Place of Presentation
      Puerto Rico, USA
    • Year and Date
      2012-07-12
    • Related Report
      2012 Annual Research Report

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Published: 2013-04-25   Modified: 2024-03-26  

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