Mesoscopic simulations of temperature-dependent anchoring and wetting behavior at aqueous–liquid crystal interfaces in the presence of a rod–coil amphiphilic monolayer

Zhang, Zunmin; Guo, Hongxia; Nies, Erik

doi:10.1039/c8ra09490j

Cited by 3 publications

(5 citation statements)

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“…According to our previous studies [ 27 , 28 ], it has been proposed that the amphiphile monolayer laden at the aqueous-LC interface plays a role of the interfacial orientation filed and therefore determines the alignment of mesogens. In this context, the ordering of the hydrophobic tails of amphiphiles has then been characterized as a function of their surface coverage, shown in Figure 3 .…”

Section: Resultsmentioning

confidence: 99%

“…DPD is a popular mesoscopic simulation technique, widely used for modelling the mesoscale problems in soft matter and complex fluids [ 27 , 28 , 29 , 30 ]. In the simulation, a collection of atoms or molecules is coarse-grained into one DPD bead, and the dynamics of each bead is governed by Newton’s equation of motion.…”

Section: Simulation Methods and Modelsmentioning

confidence: 99%

“…To model the anchoring behavior at the amphiphile-laden aqueous-LC interface, a DPD system consisting of rod-like mesogens, amphiphile and water molecules is designed and further optimized according to the generic models developed in our previous studies [ 27 , 28 ]. As illustrated in Figure 1 a, the thermotropic liquid crystal molecule is constructed as a semi-rigid rod-like chain with seven beads (M 7 ), which is a popular generic model widely used in many DPD simulations of liquid crystal materials.…”

Section: Simulation Methods and Modelsmentioning

confidence: 99%

“…For the different types,

is employed to mimic the hydrophobic interactions and maintain a stable aqueous-LC interface. Since the interaction between the amphiphile tail and mesogens plays a crucial role in determining the anchoring state of LCs,

is carefully chosen on the basis of our previous simulation results, which is moderate not only to induce the homeotropic anchoring at certain conditions [ 27 ], but also to avoid the formation of some unexpected planar anchoring configurations [ 28 ].…”

Section: Simulation Methods and Modelsmentioning

confidence: 99%

“…Motivated by the improved sensitivity of smectic-based sensors [ 26 ], mesoscopic simulations using dissipative particle dynamics (DPD) method have been employed in the present work to explore unique anchoring behavior of nematic and smectic LCs at an amphiphile-laden aqueous-LC interface. With verified coarse-grained models developed for this interfacial system [ 27 , 28 ], the alignment transitions of rod-like mesogens have been investigated as a function of the surface coverage and tail rigidity of amphiphiles as well as the system temperature. Besides a good agreement with those experimental findings [ 26 ], our simulations not only yield valuable insights into the highly sensitive anchoring of smectic LCs, but also theoretically demonstrate a potential selectivity of smectic-based sensors in response to the chain rigidity of amphiphiles.…”

Section: Introductionmentioning

confidence: 99%

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Dissipative Particle Dynamics Simulation of the Sensitive Anchoring Behavior of Smectic Liquid Crystals at Aqueous Phase

et al. 2022

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Rational design of thermotropic liquid crystal (LC)-based sensors utilizing different mesophases holds great promise to open up novel detection modalities for various chemical and biological applications. In this context, we present a dissipative particle dynamics study to explore the unique anchoring behavior of nematic and smectic LCs at amphiphile-laden aqueous-LC interface. By increasing the surface coverage of amphiphiles, two distinct anchoring sequences, a continuous planar-tilted-homeotropic transition and a discontinuous planar-to-homeotropic transition, can be observed for the nematic and smectic LCs, respectively. More importantly, the latter occurs at a much lower surface coverage of amphiphiles, demonstrating an outstanding sensitivity for the smectic-based sensors. The dynamics of reorientation further reveals that the formation of homeotropic smectic anchoring is mainly governed by the synchronous growth of smectic layers through the LCs, which is significantly different from the mechanism of interface-to-bulk ordering propagation in nematic anchoring. Furthermore, the smectic LCs have also been proven to possess a potential selectivity in response to a subtle change in the chain rigidity of amphiphiles. These simulation findings are promising and would be valuable for the development of novel smectic-based sensors.

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Section: Resultsmentioning

confidence: 99%