(342bd) Clean, High Quality Low Emission Transportation Fuels with Fischer-Tropsch Synthesis: A Mesoscale Study of Transport Processes in Confined Systems
AIChE Annual Meeting
2021 Annual Meeting
Computational Molecular Science and Engineering Forum
CoMSEF Poster Session
Tuesday, November 9, 2021 - 3:30pm to 5:00pm
In order to gain a better understanding of the phase behavior of confined wax â water â alcohol mixtures in hydrophilic or hydrophobic environments at reaction conditions, our efforts concentrated on the n-C28 â H2O mixture at 473.15 K inside pristine graphene (G) and graphene oxide (GO) pores by means of Coarse Grained Molecular Dynamics (CGMD) simulations with MARTINI.6 Dodecan-1-ol was used to study the effect of long-chain alcohols on the wax â water mixture inside mesopores. Our simulations show that CG approaches capture the mixtureâs phase separation, the componentâs diffusivity as a function of the distance from the pore center and that dodecan-1-olâs preference towards the wax being mostly located at the n-C28 â H2O interface. CGMD simulations with DFT derived parameters for Co, show that the Co NP does not affect phase separation of the mixture inside the pores. However, extensive coverage by water on the Co NP is observed. Given the experimental difficulties in probing the relevant mechanisms at this scale, our results showcase that CGMD using the MARTINI force field can be employed to study FTS related processes at this level7,8 and are expected to open new pathways in the investigation of the effect of NPs on catalyst support interfaces in the presence of FTS relevant mixtures.
1. Wood, D.A., Nwaoha, C., Towler, B.F., J. Nat. Gas Sci. Eng., 9, 196-208, 2012.
2. Karimi, S., Tavasoli, A., Mortazavi, Y., Karimi, A., Appl. Catal. A, 499, 188-196, 2015.
3. Bezemer, G.L., Remans, T.J., van Bavel, A.P., Dugulan, A.I., J. Am. Chem. Soc., 132, 8540-8541, 2010.
4. Oh, J.-H., Bae, J.W., Park, S.-J., Khanna, P.K., and Jun, K.-W., Catal. Lett., 130, 403-409, 2009.
5. Papavasileiou, K.D., Vasileiadis, M., Michalis, V. K., Peristeras, L. D., Economou, I. G., Natural gas processing from midstream to downstream, pp. 463-497, Wiley, 2019.
6. Marrink, S.J., Risselada, H.J., Yefimov, S., Tieleman, D.P., de Vries, A.H., J. Phys. Chem. B, 111, 7812-7824, 2007.
7. Papavasileiou, K.D., Peristeras, L. D., Bick, A., Economou, I. G., J. Phys. Chem. B, 123, 6229-6243, 2019.
8. Papavasileiou, K.D., Peristeras, L. D., Bick, A., Economou, I. G., Energy Fuels, , 35, 4313â4332, 2021.