Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves

B. Smit, Molecular simulations of the adsorption and diffusion of hydrocarbons in molecular sieves in From Zeolites to Porous Mof Materials - the 40th Anniversary of International Zeolite Conference, Proceedings of the 15th International Zeolite Conference, edited by R. Xu, Z. Gao, J. Chen, and W. Yan (2010), Vol. 170, pp. 121. http://dx.doi.org/10.1016/S0167-2991(07)80830-5

Abstract: In this short review it is demonstrated how molecular simulation can be used to obtain molecular insights in the behaviour of molecules inside the pores of zeolites. Whereas straightforward molecular dynamics can be used to study the behaviour of small molecules inside the pores, the study of the long chain hydrocarbons that are important in petrochemical applications require special computational techniques such as configurational-bias Monte Carlo or rare event simulation techniques. The use of these techniques is illustrated with some examples of practical importance such as the adsorption of mixtures of linear and branched hydrocarbons, and the loading dependence of the diffusion coefficients.

© Berend Smit 2019