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- Siepmann, J. Ilja, et al. Show all 3 Authors
- Langmuir 2012 v.28 no.44 pp. 15566-15576
- adsorption; aqueous solutions; ethanol; methanol; models; solutes
- ... Configurational-bias Monte Carlo (CBMC) simulations in the isobaric–isothermal version of the Gibbs ensemble (GE) were carried out to probe the adsorption from aqueous solutions of methanol and/or ethanol onto silicalite-1. This methodology does require neither specification of the chemical potential nor any reference to activity models based on experimental data. The CBMC-GE methodology can be ap ...