Author Topic: Calculation of adsorbed liquid mixture  (Read 15 times)

Fan Honglei

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Calculation of adsorbed liquid mixture
« on: October 14, 2021, 04:11:33 AM »
Hello, Dr. Dubbledam,
     I learned that when calculating the adsorbate in the adsorbed gas phase, when it exceeds its saturated vapor pressure, the adsorption value will become negative.
     I refer to the literature and know that, for example, if I want to calculate the mixture of alcohol and water in the adsorbed liquid phase, I need to set the configuration biased Monte Carlo and calculate the pressure value of the gas-liquid equilibrium of alcohol and water.

My doubts are the following:
1. Is the pressure value when calculating the gas-liquid phase equilibrium (using Aspen software) the pressure value of the input file in Raspa.

2. Is the component ratio of alcohol and water in the input file the liquid phase component ratio in gas-liquid equilibrium? (there is also a gas phase component ratio of alcohol and water in gas-liquid equilibrium)

3. To enable configuration biased Monte Carlo, do I need to write CBMCprobability 1 under the components of adsorbate in the input file? Or do I need to write other parameters?

4. How to solve the problem of using Raspa to calculate the adsorbed liquid phase?

I consulted many literatures about calculating the adsorbed liquid phase, but I was confused about how to operate it in Raspa software.