Korean Chemical Engineering Research

  • 제49권3호
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  • Pages.361-366
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  • 2011
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  • 0304-128X(pISSN)
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  • 2233-9558(eISSN)
한국화학공학회 (The Korean Institute of Chemical Engineers)
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열역학 물성 예측을 위한 분자 시뮬레이션 소프트웨어의 개발

Development of Molecular Simulation Software for the Prediction of Thermodynamic Properties

  • 장재언 (서울시립대학교 화학공학과)
  • Chang, Jaee-On (Department of Chemical Engineering, University of Seoul)
  • 발행 : 2011.06.30
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초록

몬테칼로 시뮬레이션 방법을 사용하여 유기화합물의 열역학적 물성을 예측하는 새로운 분자 시뮬레이션 소프트웨어를 개발하였다. 분자 구조, 분자간 포텐셜 에너지 함수와 엄밀한 통계역학적 원리로부터 많은 분자들을 포함한 계의 거동에 대한 확률 분포를 구하고 거시적인 계의 열역학적 물성을 계산한다. 본 연구에서 개발된 소프트웨어 cheMC는 윈도우즈 플랫폼에 기반하여 사용자 접근성이 좋고, 가시화 도구 및 차트 생성 기능 등 직관적인 인터페이스로 시뮬레이션 관리가 쉽다. 분자 시뮬레이션은 기존의 상태 방정식을 사용한 열역학 물성 연구를 보완하고, 향후 그 역할이 점점 더 커질 것으로 기대된다.

By using Monte Carlo simulation method we developed a new molecular simulation software which can be used to predict the thermodynamic properties of organic compounds. Starting from molecular structure and intermolecular potential function, rigorous statistical mechanical principles give a probability distribution for the behavior of a system containing many molecules, which enables us to calculate macroscopic thermodynamic properties of the system. The software developed in this work, cheMC, is based on Windows platform providing with easy access. One can efficiently administrate simulations by using an intuitive interface equipped with visualization tool and chart generation. It is expected that molecular simulations supplement the equation of state approach and will play a more important role in the study of thermodynamic properties.

키워드

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피인용 문헌

  1. Solubility of triclocarban in pure alkanols at different temperatures vol.30, pp.1, 2013, https://doi.org/10.1007/s11814-012-0099-8