Molecular Dynamics Simulations of the Effect of Elastocapillarity on Reinforcement of Soft Polymeric Materials by Liquid Inclusions

Liang, Heyi; Cao, Zhen; Dobrynin, Andrey V.

doi:10.1021/acs.macromol.6b01499

Cited by 13 publications

(10 citation statements)

References 53 publications

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“…Style et al even show experimentally that liquid droplets smaller than`S sti↵en the material in which they are embedded (Style et al, 2015). This e↵ect has also been recently explored through molecular dynamics simulations (Liang et al, 2016). As surface e↵ects dominate at small scales, elastocapillary phenomena are expected to be relevant for the field of nanotechnologies, which has been expanding in the past decade.…”

Section: Rayleigh-plateau Instabilitymentioning

confidence: 98%

Elastocapillarity: When Surface Tension Deforms Elastic Solids

Bico

Reyssat

Roman

2018

Annu. Rev. Fluid Mech.

247

195

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Although negligible at large scales, capillary forces may become dominant for submillimetric objects. Surface tension is usually associated with the spherical shape of small droplets and bubbles, wetting phenomena, imbibition or the motion of insects at the surface of water. However, beyond liquid interfaces, capillary forces can also deform solid bodies in their bulk as observed in recent experiments with very soft gels. Capillary interactions, which are responsible for the cohesion of sand castles, can also bend slender structures and induce the bundling of arrays of fibres. Thin sheets can finally spontaneously wrap liquid droplets within the limit of the constraints dictated by di↵erential geometry. The aim of this review is to describe the di↵erent scaling parameters and characteristic lengths involved in "elastocapillarity". We focus successively on three main configurations: • 3D, deformations induced in bulk solids • 1D, bending and bundling of rod-like structures • 2D, bending and stretching of thin sheets Although each configuration would deserve a detailed review, we hope our broad description will provide a general view on elastocapillarity.

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Section: Rayleigh-plateau Instabilitymentioning

confidence: 98%

Elastocapillarity: When Surface Tension Deforms Elastic Solids

Bico

Reyssat

Roman

2018

Annu. Rev. Fluid Mech.

247

195

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“…Our study is based on ab initio molecular dynamics (MD), which is a powerful method for the analysis of weak, medium, and strong interactions, such as dispersion and HB interactions in various systems. [19][20][21][22] It should be noted that the strength of intermolecular and intramolecular interactions can be significantly changed along the MD simulations. [23] For this reason, ab initio MD is a suitable choice for studying interactions, especially dynamic effects.…”

Section: Introductionmentioning

confidence: 99%

Study of hydrogen bond dynamics in Nylon 6 crystals using IR spectroscopy and molecular dynamics focusing on the differences between α and γ crystal forms

Brela

Wójcik

Boczar

et al. 2018

Int J of Quantum Chemistry

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Proton dynamics of hydrogen bonds (HBs) in the α and γ form of Nylon 6 were investigated by Born–Oppenheimer molecular dynamics (BOMD). Our results show differences in the dynamic effects of interchain HB interactions between the α form and the γ form of Nylon 6. Analysis of the time course of the geometrical parameters of HBs along the BOMD simulations has shown that HBs are dynamically favored in the γ form of Nylon. The quantization of the NH stretching mode enables a detailed discussion of the strengths of HB interactions. Solving the Schrödinger equation for the snapshots of one‐dimensional proton potentials, extracted from the ab initio MD, enables the consideration of anharmonicity, thermodynamics, and approximate quantum effects on proton movement. A larger red shift of the NH stretching band was observed in the γ form compared with the α form. Our study shows that HBs are more stabilized in the γ form than in the α form, which is mainly due to the higher number of HBs. The distribution of HBs along the trajectory clearly reveals the preference of the γ form. The quantization of the NH motion enables the discussion of the differences in the IR spectra between the two forms.

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“…Previous studies have shown how droplet inclusions in solids can result in either softening or stiffening, depending on the liquid and solid properties (24)(25)(26)(27). Specifically, the liquid droplets will mimic rigid inclusions and stiffen the surrounding solid matrix once the droplet diameter decreases below a characteris-tic elastocapillary length, which is defined by the relationship L = γ/E, where γ is the liquid surface tension and E is the solid elastic modulus (24).…”

Section: Mechanical Anisotropy In Pdms Constructs Made With Differentmentioning

confidence: 99%

On-demand modulation of 3D-printed elastomers using programmable droplet inclusions

Mea

Delgadillo

Wan

2020

Proc. Natl. Acad. Sci. U.S.A.

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One of the key thrusts in three-dimensional (3D) printing and direct writing is to seamlessly vary composition and functional properties in printed constructs. Most inks used for extrusion-based printing, however, are compositionally static and available approaches for dynamic tuning of ink composition remain few. Here, we present an approach to modulate extruded inks at the point of print, using droplet inclusions. Using a glass capillary microfluidic device as the printhead, we dispersed droplets in a polydimethylsiloxane (PDMS) continuous phase and subsequently 3D printed the resulting emulsion into a variety of structures. The mechanical characteristics of the 3D-printed constructs can be tuned in situ by varying the spatial distribution of droplets, including aqueous and liquid metal droplets. In particular, we report the use of poly(ethylene glycol) diacrylate (PEGDA) aqueous droplets for local PDMS chemistry alteration resulting in significant softening (85% reduced elastic modulus) of the 3D-printed constructs. Furthermore, we imparted magnetic functionality in PDMS by dispersing ferrofluid droplets and rationally designed and printed a rudimentary magnetically responsive soft robotic actuator as a functional demonstration of our droplet-based strategy. Our approach represents a continuing trend of adapting microfluidic technology and principles for developing the next generation of additive manufacturing technology.

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Molecular Dynamics Simulations of the Effect of Elastocapillarity on Reinforcement of Soft Polymeric Materials by Liquid Inclusions

Cited by 13 publications

References 53 publications

Elastocapillarity: When Surface Tension Deforms Elastic Solids

Elastocapillarity: When Surface Tension Deforms Elastic Solids

Study of hydrogen bond dynamics in Nylon 6 crystals using IR spectroscopy and molecular dynamics focusing on the differences between α and γ crystal forms

On-demand modulation of 3D-printed elastomers using programmable droplet inclusions

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