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  REFERENCE
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Rui Sun and Zhenhao Duan (2005) Prediction of CH4 and CO2 hydrate phase equilibrium and 
cage occupancy from Ab Initio intermolecular potential. Submitted to Geochim. Cosmochim. Acta

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  INSTRUCTIONS
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1) All the relevant files are included in the .zip file (can be uncompressed with winzip or 
winRAR software: http://www.rarlab.com/)
2) You may also download the files one by one.

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  DESCRIPTIONS
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  The executive binaries are presented for Microsoft Windows operation system. They can be 
run directly in MS Windows. Otherwise, the users are expected to compile the FORTRAN 77 
codes for specific environments.

  The following are the descriptions for these programs:
  1)Program Hydrate-CH4.for : The program to predict the equilibrium pressure
and cage occupancies of methane hydrate at a given temperature. In this program, 
Langmuir constants were calculated from an empirical formula in order to save 
computer time. this empirical formula was fit to the result calculated from atomic
site-site potential with a deviation less than 0.05%. The users can compare the 
Langmuir constants calculated from this program with that calculated from 
Program Langmuir-CH4.for

  2)Program Hydrate-CO2.for : The program to predict the equilibrium pressure
and cage occupancies of carbon dioxide hydrate at a given temperature. In this program, 
Langmuir constants were calculated from an empirical formula in order to save 
computer time. this empirical formula was fit to the result calculated from atomic
site-site potential with a deviation less than 0.05%. The users can compare the 
Langmuir constants calculated from this program with that calculated from 
Program Langmuir-CO2.for

  3)Program Langmuir-CH4.for : The program to calculate Langmuir constants for
CH4 hydrate from atomic site-site potential fit to ab initio calculations.

  4)Program Langmuir-CO2.for : The program to calculate Langmuir constants for
CO2 hydrate from atomic site-site potential fit to ab initio calculations.

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 CORRESPONDANCE
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Any problem, please inform: duanzhenhao@yahoo.com
Tel: 86-10-62007447