Modelling diffusive transport of particles interacting with slit nanopore walls: The case of fullerenes in toluene filled alumina pores

Baer, Andreas; Malgaretti, Paolo; Kaspereit, Malte; Harting, Jens; Smith, Ana‐Sunčana

doi:10.1016/j.molliq.2022.120636

Cited by 6 publications

(2 citation statements)

References 80 publications

(92 reference statements)

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“…This evidence may come from experiments [63][64][65] or, alternatively, from atomistic simulations. 66 However, as the experimental data for pure volumetric confinement (the focus of our work) is extremely limited, we have found it necessary to design our own novel, in situ experimental methodology. This will form the basis of future work into refining our model to more closely match laboratory conditions.…”

Section: Discussionmentioning

confidence: 99%

Surface–particle interactions control the escape time of a particle from a nanopore-gated nanocavity system: a coarse grained simulation

Zando,

Chinappi,

Giordani

et al. 2023

Nanoscale

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Section: Discussionmentioning

confidence: 99%

Surface–particle interactions control the escape time of a particle from a nanopore-gated nanocavity system: a coarse grained simulation

Zando,

Chinappi,

Giordani

et al. 2023

Nanoscale

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“…For toluene, we use the Optimized Potentials for Liquid Simulations (all atoms) (OPLS‐AA) force field, [ 56 ] while the parameters for C 60 are taken from previous work. [ 57 ] Following an extensive protocol to equilibrate the system at room temperature and 1 bar, production simulations are performed in NVT ensemble with the temperature maintained by the Nosé–Hoover thermostat. We modify the output routine of GROMACS to simultaneously extract the total force on the particle and its momentum with the output rate of 10 fs without all solvent information.…”

Section: Stokes–einstein–sutherland Equation and Equilibrium Statisti...mentioning

confidence: 99%

The Stokes–Einstein–Sutherland Equation at the Nanoscale Revisited

Baer,

Wawra,

Bielmeier

et al. 2023

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The Stokes–Einstein–Sutherland (SES) equation is at the foundation of statistical physics, relating a particle's diffusion coefficient and size with the fluid viscosity, temperature, and the boundary condition for the particle‐solvent interface. It is assumed that it relies on the separation of scales between the particle and the solvent, hence it is expected to break down for diffusive transport on the molecular scale. This assumption is however challenged by a number of experimental studies showing a remarkably small, if any, violation, while simulations systematically report the opposite. To understand these discrepancies, analytical ultracentrifugation experiments are combined with molecular simulations, both performed at unprecedented accuracies, to study the transport of buckminsterfullerene C60 in toluene at infinite dilution. This system is demonstrated to clearly violate the conditions of slow momentum relaxation. Yet, through a linear response to a constant force, the SES equation can be recovered in the long time limit with no more than 4% uncertainty both in experiments and in simulations. This nonetheless requires partial slip on the particle interface, extracted consistently from all the data. These results, thus, resolve a long‐standing discussion on the validity and limits of the SES equation at the molecular scale.

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Tunable nanochannel resistive pulse sensing device using a novel multi-module self-assembly

Pan

You

Zhang

et al. 2023

Analytica Chimica Acta

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Modelling diffusive transport of particles interacting with slit nanopore walls: The case of fullerenes in toluene filled alumina pores

Cited by 6 publications

References 80 publications

Surface–particle interactions control the escape time of a particle from a nanopore-gated nanocavity system: a coarse grained simulation

Surface–particle interactions control the escape time of a particle from a nanopore-gated nanocavity system: a coarse grained simulation

The Stokes–Einstein–Sutherland Equation at the Nanoscale Revisited

Tunable nanochannel resistive pulse sensing device using a novel multi-module self-assembly

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