Topographical changes in photo-responsive liquid crystal films:a computational analysis

Switchable materials in response to external stimuli serve as building blocks to construct microscale functionalized actuators and sensors. Azobenzene-modified liquid crystal (LC) polymeric networks, that combine liquid crystalline orientational order and elasticity, reversibly undergo conformational changes powered by light. We present a computational framework to describe photo-induced topographical transformations of azobenzene-modified LC glassy polymer coatings. A nonlinear light penetration model is combined with an opto-mechanical constitutive relation to simulate various ordered and corrugated topographical textures resulting from aligned or randomly distributed LC molecule orientations. Our results shed light on the fundamental physical mechanisms of light-triggered surface undulations and can be used as guidelines to optimize surface modulation and roughness in emerging fields that involve haptics interfacing, friction control and wetting manipulation.</p

Bi-directional locomotion of a magnetically-actuated jellyfish-inspired soft robot

Biomimetic compliant untethered robots find a plethora of applications in biomedical engineering, microfluidics, soft robotics, and deep-sea exploration. Flexible miniature robots in the form of magnetically actuated compliant swimmers are increasingly used for targeted drug delivery, robotic surgery, laparoscopy, and microfluidic device design. These applications require an in-depth understanding of the nonlinear large deformation structural mechanics, non-invasive remote-control and untethered actuation mechanisms, and associated fluid-structure interactions that arise between a soft smart robot and its surrounding fluid. The present work obtains numerical solutions for the temporal evolution of structural and flow variables using a fictitious domain method that employs a robust multi-physics computational model involving both fluid-structure interaction and magneto-elasto-dynamics. The magnetically-actuated soft robotic swimmer (jellyfishbot) is inspired by the most efficient aquatic swimmer, the jellyfish. The swimming kinematics and bi-directional locomotion are obtained for different waveforms and gradients of the external magnetic actuation. The breaking of temporal symmetry and its relative dominance is discussed as well

Transport and mixing by metachronal waves in nonreciprocal soft robotic pneumatic artificial cilia at low Reynolds numbers

Cilia are widely employed by living systems to manipulate fluid flow in various functions, such as feeding, pumping, and locomotion. Mimicking the intricate ciliary asymmetry in combination with collective metachronal beating may find wide application in fluid transport and mixing in microfluidic systems. Here, we numerically analyze the metachronal beating of pneumatic artificial cilia. We specifically address three aspects of ciliary motion: (i) pumping in the backflow region, (ii) mixing in the cilia region, and (iii) the transport—mixing transition region. Our results show that antiplectic metachrony leads to the highest mixing efficiency and transport rate in two distinct regions, i.e., below and above the ciliary surface, respectively. We find that the ciliary motion strongly enhances the diffusivity when advection is dominant at high Péclet numbers, with a factor 3 for symplectic metachrony and a factor 4 for antiplectic metachrony and synchronous beating. In addition, we find an increase with a factor 1.5 for antiplectic metachrony and a decrease with a factor 2.5 for symplectic metachrony compared with synchronous beating for fluid pumping. To investigate the higher transport rate compared to symplectic metachrony, we develop a simple two-cilia model and demonstrate that the shielding of flow between neighboring cilia is the main reason for the higher antiplectic transport rate

Travelling waves on photo-switchable patterned liquid crystal polymer films directed by rotating polarized light

\u3cp\u3eNature employs travelling waves to generate propulsion of fluids, cells and organisms. This has inspired the development of responsive material systems based on different external triggers. Especially light-actuation is suitable because of its remote control and scalability, but often complex, moving light sources are required. Here, we developed a method that only requires flood exposure by rotating the linear polarization of light to generate propagating surface waves on azobenzene-modified liquid crystalline polymer films. We built a photomechanical computational model that accounts for the attenuation of polarized light and trans-to-cis isomerization of azobenzene. A non-uniform in-plane distribution of the liquid crystal molecules allows for the generation of travelling surface waves whose amplitude, speed and direction can be controlled through the intensity, rotation direction and rotation speed of the linear polarization of a light source. Our method opens new avenues for motion control based on light-responsive topographical transformations for application in microfluidic lab-on-chip systems and soft robotics.\u3c/p\u3

Phase separation of intrinsically disordered FG-Nups is driven by highly dynamic FG motifs

The intrinsically disordered FG-Nups in the central channel of the nuclear pore complex (NPC) form a selective permeability barrier, allowing small molecules to traverse by passive diffusion, while large molecules can only translocate with the help of nuclear transport receptors. The exact phase state of the permeability barrier remains elusive. In vitro experiments have shown that some FG-Nups can undergo phase separation into condensates that display NPC-like permeability barrier properties. Here, we use molecular dynamics simulations at amino acid resolution to study the phase separation characteristics of each of the disordered FG-Nups of the yeast NPC. We find that GLFG-Nups undergo phase separation and reveal that the FG motifs act as highly dynamic hydrophobic stickers that are essential for the formation of FG-Nup condensates featuring droplet-spanning percolated networks. Additionally, we study phase separation in an FG-Nup mixture that resembles the NPC stoichiometry and observe that an NPC condensate is formed containing multiple GLFG-Nups. We find that the phase separation of this NPC condensate is also driven by FG-FG interactions, similar to the homotypic FG-Nup condensates. Based on the observed phase separation behavior, the different FG-Nups of the yeast NPC can be divided into two classes: The FG-Nups (mostly GLFG-type) located in the central channel of the NPC form a highly dynamic percolated network formed by many short-lived FG-FG interactions, while the peripheral FG-Nups (mostly FxFG-type) at the entry and exit of the NPC channel likely form an entropic brush.</p

Metachronal patterns by magnetically-programmable artificial cilia surfaces for low Reynolds number fluid transport and mixing

Motile cilia can produce net fluid flows at low Reynolds number because of their asymmetric motion and metachrony of collective beating. Mimicking this with artificial cilia can find application in microfluidic devices for fluid transport and mixing. Here, we study the metachronal beating of nonidentical, magnetically-programmed artificial cilia whose individual non-reciprocal motion and collective metachronal beating pattern can be independently controlled. We use a finite element method that accounts for magnetic forces, cilia deformation and fluid flow in a fully coupled manner. Mimicking biological cilia, we study magnetic cilia subject to a full range of metachronal driving patterns, including antiplectic, symplectic, laeoplectic and diaplectic waves. We analyse the induced primary flow, secondary flow and mixing rate as a function of the phase lag between cilia and explore the underlying physical mechanism. Our results show that shielding effects between neighboring cilia lead to a primary flow that is larger for antiplectic than for symplectic metachronal waves. The secondary flow can be fully explained by the propagation direction of the metachronal wave. Finally, we show that the mixing rate can be strongly enhanced by laeoplectic and diaplectic metachrony resulting in large velocity gradients and vortex-like flow patterns.</p

A One-Bead-Per-Saccharide (1BPS) Model for Glycosaminoglycans

Glycosaminoglycans (GAGs) are polysaccharide compounds that play key roles in various biological processes. GAGs are important structural components of cartilage and the extracellular matrix of the brain. Due to the large size of these polysaccharides, coarse-grained approaches are indispensable for modeling these biopolymers. We develop a one-bead-per-saccharide model of chondroitin sulfates and hyaluronic acid based on an existing three-bead-per-saccharide coarse-grained model. Our coarse graining is carried out by using iterative Boltzmann inversion (IBI), including an additional coupling potential to incorporate the correlation between dihedral angles. The predictions of the model are verified against those of the existing three-bead-per-saccharin model and the experimental radius of gyration for hyaluronic acid.</p

Phase Separation of Toxic Dipeptide Repeat Proteins Related to C9orf72 ALS/FTD

The expansion mutation in the C9orf72 gene is the most common known genetic cause for amyotrophic lateral sclerosis (ALS) and frontotemporal dementia (FTD). This mutation can produce five dipeptide repeat proteins (DPRs), of which three are known to be toxic: poly-PR, poly-GR, and poly-GA. The toxicity of poly-GA is attributed to its aggregation in the cytoplasm, whereas for poly-PR and poly-GR, several toxicity pathways have been proposed. The toxicity of the DPRs has been shown to depend on their length, but the underlying molecular mechanism of this length dependence is not well understood. To address the possible role of phase separation in DPR toxicity, a one-bead-per-amino-acid (1 BPA) coarse-grained molecular dynamics model is used to study the single-molecule and phase-separation properties of the DPRs. We find a strong dependence of the phase-separation behavior on both DPR length and concentration, with longer DPRs having a higher propensity to phase separate and form condensed phases with higher concentrations. The critical lengths required for phase separation (25 for poly-PR and 50 for poly-GA) are comparable to the toxicity threshold limit of 30 repeats found for the expansion mutation in patient cells, suggesting that phase separation could play an important role in DPR toxicity

Molecular basis of C9orf72 poly-PR interference with the β-karyopherin family of nuclear transport receptors

Nucleocytoplasmic transport (NCT) is affected in several neurodegenerative diseases including C9orf72-ALS. It has recently been found that arginine-containing dipeptide repeat proteins (R-DPRs), translated from C9orf72 repeat expansions, directly bind to several importins. To gain insight into how this can affect nucleocytoplasmic transport, we use coarse-grained molecular dynamics simulations to study the molecular interaction of poly-PR, the most toxic DPR, with several Kapβs (importins and exportins). We show that poly-PR–Kapβ binding depends on the net charge per residue (NCPR) of the Kapβ, salt concentration of the solvent, and poly-PR length. Poly-PR makes contact with the inner surface of most importins, which strongly interferes with Kapβ binding to cargo-NLS, IBB, and RanGTP in a poly-PR length-dependent manner. Longer poly-PRs at higher concentrations are also able to make contact with the outer surface of importins that contain several binding sites to FG-Nups. We also show that poly-PR binds to exportins, especially at lower salt concentrations, interacting with several RanGTP and FG-Nup binding sites. Overall, our results suggest that poly-PR might cause length-dependent defects in cargo loading, cargo release, Kapβ transport and Ran gradient across the nuclear envelope