Regensburg 2025 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 15: Poster Session I

CPP 15.67: Poster

Monday, March 17, 2025, 19:00–21:00, P4

Confinement-induced dynamics in binary liquid mixtures: insights from molecular simulations — •Anam Sara, Pascal Merle, Siegfried Stapf, and Christian Dreßler — Technische Universität Ilmenau, Germany

In this work, we investigate the behavior of binary liquid mixtures confined within silica nanopores, examining how confinement impacts the diffusion and relaxation properties of mixtures such as cyclohexane/acetone, cyclohexane/tetrahydrofuran (THF), water/acetone, and water/THF [1]. Experimental NMR measurements revealed deviations in diffusion coefficients and relaxation times of these mixture under confinement [2,3]. To interpret these observations, we perform molecular dynamics (MD) simulations to get atomistic insights into the structure and dynamics of these mixtures within the pores. Our primary objective is to characterize how confinement alters the microphase separation, component density distribution along the pore axis, and preferential interactions with pore walls.

[1] G. Guevara-Carrion, T. Janzen, Y. Muñoz-Muñoz, J.Vrabec, The Journal of Chemical Physics, 144, (2016).

[2] D. Bellaire, H. Kiepfer, K. Münnemann, H. Hasse, J. Chem. Eng.Data, 65, 793-803 (2020).

[3] Stapf, S., Siebert, N., Spalek, T., Hartmann, V., Gizatullin, B., and Mattea, C. (2023).

Keywords: MD simulation; Silica nano pores; Confinement; Demixing; Microphase separation