Acta Phys. -Chim. Sin. ›› 1997, Vol. 13 ›› Issue (12): 1097-1100.doi: 10.3866/PKU.WHXB19971208

• ARTICLE • Previous Articles     Next Articles

Monte Carlo Simulation Calculation of Volume and Surface Area of Molecule

Shang Zhi-Cai,Yu Qing-Sen,Lin Rui-Sen   

  1. Department of Chemistry,Zhejiang University,Hangzhou 310027
  • Received:1997-04-08 Revised:1997-05-30 Published:1997-12-15
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Abstract:

The Monte Carlo simulation technique was developed to calculate the volume and surface area of molecules. In the fixed confidence degree, expected values within the specified confidence limit could be obtained. The result of this method was better than that of the Bodor algorithm method.

Key words: Volume and surface area molecule, Monte Carlo simulation technique, Bodor algorithm