• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.105-110
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• 2015

본 연구의 목적은 $SPC/F_2$ water model에 대하여 정해진 여러 온도(250K, 280K, 300K, 350K)에서 경수(light water)와 중수(heavy water)의 일정부피 열용량($C_V$)을 계산하는 것이다. 모의실험은 path integral molecular dynamics (PIMD) 방법을 바탕으로, 계산상에서 물 분자 64개에 대해서 실제 물의 밀도에 맞는 일정한 부피를 설정한 후, 이 때 ring-polymer의 bead수는 양자효과를 보일 수 있는 24개와, 양자효과가 없는1개로 실험을 진행했다. 그 결과로 system의 $C_V$를 얻었고, 수소 동위원소의 변화, 온도의 변화, 양자조건의 여부에 따라 나타나는 차이를 각각 비교했다. 모의실험 결과로 온도가 낮을수록, 양자효과가 클수록, 수소의 질량이 작을수록 열용량이 증가하는 결과를 보였다.

• Journal of the Korean Chemical Society
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• v.20 no.6
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• pp.460-468
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• 1976

A theory of liquid water is developed by assuming that the molecules in the liquid state have solid-like and gas-like degrees of freedom. The spectroscopic data are used in assigning the vibrational frequencies of solid-like molecules. The calculated values of molar volume, vapor pressure, entropy, entropy of vaporization, expansion coefficient, compressibility, heat capacities at constant volume and at constant pressure, surface tension and critical point properties are all in excellent agreement with the observed data.

• Journal of Energy Engineering
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• v.5 no.1
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• pp.19-27
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• 1996

Self-pressurization of cylindrical container of cryogen is numerically analyzed. The container is axi-symmetric and heated from side wall with constant heat flux. Natural convection by external heat flux is studied numerically using finite difference method. Oxygen, nytrogen and hydrogen are working fluids in this paper. Liquid is considered incompressible fluid and vapor is assumed to behave as gas meeting with virial equation of gas. The Second virial coefficients of gas are obtained from Lennard-jones model. The important variables which have effects on self-pressurization are external heat flux, heat capacity of wall and initial ullage in container. The most important variable of them is external heat flux. The pressure rise calculated from the virial gas model is slightly different from that calculated using Ideal gas model for oxygen.