Journal of the Korean Crystal Growth and Crystal Technology (한국결정성장학회지)

The Korea Association of Crystal Growth (한국결정성장학회)
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Multi-scale simulation of drying process for porous materials using molecular dynamics (part 2: material properties)

분자동역학을 이용한 다공성 물질 건조공정 멀티스케일 시뮬레이션(2부: 미시 물성)

  • Baik S.M. (Department of Percision Mechanical Engineering, Graduate School, Hanyang University) ;
  • Keum Y.T. (Division of Mechanical Engineering, Hanyang University)
  • 백성민 (한양대학교 일반대학원 정밀기계공학과) ;
  • 금영탁 (한양대학교 기계공학부)
  • Published : 2005.08.01
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Abstract

As the properties of porous materials during the drying process relate to the atomistic defects of heterogeneous materials such as dislocation, grain, grain boundary, pore, etc., the knowledge of nano-scale analysis is needed in order to accurately analyze the drying process for porous materials. In this study, the atomic behavior of porous materials Is statically predicted by using the molecular dynamics simulation and the nano-scale material properties are computed. The elastic modulus, thermal expansion coefficient, and volumetric heat capacity numerically found from the molecular dynamics simulation are compared with those of experiment and theory and proved the accuracy.

건조공정 중인 다공성 물질의 물성은 재료의 비균질성 즉 전위, 입자, 입계, 균열, 기공과 같은 미시적인 결함인자들의 영향을 받는다. 따라서 다공성 물질의 건조공정을 전산 시뮬레이션하기 위해서는 원자 스케일 해석을 통한 미시적 물성을 알아야 한다. 본 연구에서는 분자동역학 시뮬레이션을 이용하여 원자 모델을 구성하고 원자 상호간 거동을 예측하여 재료의 미시적 물성을 계산하였다. 이렇게 구한 탄성계수, 열팽창계수, 체적 열용량은 실험 및 이론에 기초한 결과들과 비교하여 검증하였다.

Keywords

References

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