A Study on YHB RDF via Density Dependent Pressure Calculation of Ethene Gas

Ethene 기체의 밀도변화에 따른 압력 계산에 의한 YHB 동경분포함수에 대한 연구

  • Received : 1998.02.17
  • Accepted : 1998.05.18
  • Published : 1998.08.10

Abstract

The radial distribution functions of a linear spheroidal type gas molecule $C_2H_4$ were calculated by using the Stockmayer molecular molel, which assumed the $C_2H_4$ molecule as simple quadrupolar molecule. To examine the validity of the calculated radial distribution of $C_2H_4$ gas, the density dependent pressures of $C_2H_4$ gas at several temperatures were calculated and compared with literarily known experimental pressure data of $C_2H_4$ gas. The temperatures examined was 50, 100 and $150^{\circ}C$ and the densities were up to $0.02/{\AA}^3$ (maximum pressure = 1500 atm). The radial distribution function expression used was derived by Yoon, Hacura, and Baglin (YHB) with Baker and Henderson's perturbation theory. The calculated results by a computer showed that the $C_2H_4$ pressures calculated agreed well with the experimental values within ${\pm}5%$ of error range. This indicated that the YHB radial distribution function expression is good enough to obtain various physical quantities sensitive to density such as pressure with resonable accuracy.

Keywords

Radial Distribution Function;Ethene;Pressure;Quadrupole

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