Adsorption of decorated nanoparticles on a liquid crystalline polymer brush: molecular dynamics study

Slyusarchuk, Arsen; Yaremchuk, Dmytro; Ilnytskyi, Jaroslav

doi:10.23939/mmc2020.02.207

Cited by 6 publications

(10 citation statements)

References 71 publications

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“…These issues will be addressed in the current study using mesoscale computer simulations. In this respect, it continues a series of our previous works on self-assembly of decorated nanoparticles [35,36,37,38,39] and of their adsorption on the LCPB [40], by using similar type of modelling.…”

Section: Introductionmentioning

confidence: 71%

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Photo-switchable liquid crystalline brush as an aligning surface for liquid crystals: modeling via mesoscopic computer simulations

Yaremchuk,

Patsahan,

Ilnytskyi

2021

Preprint

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We consider the mesoscopic model for the liquid crystalline brush that might serve as a photoswitchable aligning surface for preorientation of low molecular weight liquid crystals in a bulk. The brush is built by grafting the polymer chains of a side-chain molecular architecture, with the side chains terminated by a chromophore unit mimicking the azobenzene unit, to a substrate. When irradiated with ultraviolet light, the chromophores photoisomerize into a nonmesogenic cis state and the whole system turns into an ordinary polymer brush with no orientational order and two states: the collapsed and straightened one, depending on the grafting density. When irradiated with visible light, the chromophores photoisomerize into a mesogenic trans state, resulting in formation of a transient network between chains because of a strong attraction between chromophores. Spontaneous self-assembly of the brush in these conditions results in a orientationally isotropic polydomain structure. The desired uniaxial planar ordering of chromophores within a brush can be achieved in certain temperature and grafting density intervals, as the result of a two-stage preparation protocol. An external stimulus orients chromophores uniaxially on the first stage. The system is equilibrated at the second stage at a given temperature and with the external stimulus switched off. The preoriented chromophores either keep or loose their orientations depending on the strength of the memory effect inherent to a transient network of chains, that are formed during the first stage, similarly to the case of the liquid crystalline elastomers, where such effects are caused by the covalent crosslinks.

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Section: Introductionmentioning

confidence: 71%

“…1. Following our previous works [35,36,37,38,39,40], we employ a coarse-grained modelling approach. It utilizes splitting each polymer molecule into a set of connected beads, each representing a specific atomic group, e.g.…”

Section: Mesoscopic Model For the Photo-switchable Liquid Crystrallin...mentioning

confidence: 99%

Photo-switchable liquid crystalline brush as an aligning surface for liquid crystals: modeling via mesoscopic computer simulations

Yaremchuk,

Patsahan,

Ilnytskyi

2021

Preprint

View full text Add to dashboard Cite

show abstract

“…These issues are addressed in the current study using mesoscale computer simulations. In this respect, it continues a series of our previous works on self-assembly of decorated nanoparticles [35][36][37][38][39] and of their adsorption on the LCPB [40], by using a similar type of modelling.…”

Section: Introductionmentioning

confidence: 73%

Photo-switchable liquid crystalline brush as an aligning surface for liquid crystals: modelling via mesoscopic computer simulations

Yaremchuk¹,

Patsahan²,

Ilnytskyi³

2022

Condens. Matter Phys.

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We consider the mesoscopic model for the liquid crystalline brush that might serve as a photoswitchable aligning surface for preorientation of low molecular weight liquid crystals in a bulk. The brush is built by grafting the polymer chains of a side-chain molecular architecture, with the side chains terminated by a chromophore unit mimicking the azobenzene unit, to a substrate. When irradiated with ultraviolet light, the chromophores photoisomerize into a non-mesogenic cis state and the whole system turns into an ordinary polymer brush with no orientational order and two states: the collapsed and straightened one, depending on the grafting density. When irradiated with visible light, the chromophores photoisomerize into a mesogenic trans state, resulting in formation of a transient network between chains because of a strong attraction between chromophores. Spontaneous self-assembly of the brush in these conditions results in an orientationally isotropic polydomain structure. The desired uniaxial planar ordering of chromophores within a brush can be achieved at certain temperature and grafting density intervals, as the result of a two-stage preparation protocol. An external stimulus orients chromophores uniaxially at the first stage. The system is equilibrated at the second stage at a given temperature and with the external stimulus switched off. The preoriented chromophores either keep or loose their orientations depending on the strength of the memory effect inherent to a transient network of chains that are formed during the first stage, similarly to the case of the liquid crystalline elastomers, where such effects are caused by the covalent crosslinks.

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“…Therefore, determining the factors affecting the aggregation/dispersion behaviors of gold NPs and controlling these behaviors are crucial. Many experimental − and molecular dynamics (MD) simulation studies − have been performed to understand the aggregation/dispersion behaviors of functionalized gold NPs. In these simulation studies, the coarse-grained (CG) model − and realistic atomistic model − are widely used.…”

Section: Introductionmentioning

confidence: 99%

“…Many experimental − and molecular dynamics (MD) simulation studies − have been performed to understand the aggregation/dispersion behaviors of functionalized gold NPs. In these simulation studies, the coarse-grained (CG) model − and realistic atomistic model − are widely used. There are a few simulation studies that have examined the effect of the polarity of the terminal groups of ligand molecules on the aggregation of functionalized gold NPs. ,, …”

Section: Introductionmentioning

confidence: 99%

Functional-Group Effect of Ligand Molecules on the Aggregation of Gold Nanoparticles: A Molecular Dynamics Simulation Study

Cetin

Capar

2022

J. Phys. Chem. B

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In this paper, atomistic molecular dynamics simulations are performed for the systems consisting of functionalized gold nanoparticles (NPs) in a toluene medium. Gold NPs are coated with ligand molecules that have different terminal groups, that is, polar carboxyl (COOH), hydroxyl (OH), amine (NH 2 ), and nonpolar methyl (CH 3 ). These functional groups are selected to understand the relation between the aggregation behavior of functionalized gold NPs in toluene and the polarity of terminal groups of ligand molecules. The center-of-mass distances between NP pairs, the radial distribution functions, the mean square displacements, the radius of gyration, and the number of hydrogen bonds (H-bond) between ligand molecules are computed. Our simulation results indicate that functionalized gold NPs exhibit different aggregation/dispersion behaviors depending upon the terminal group of ligands.

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Adsorption of decorated nanoparticles on a liquid crystalline polymer brush: molecular dynamics study

Cited by 6 publications

References 71 publications

Photo-switchable liquid crystalline brush as an aligning surface for liquid crystals: modeling via mesoscopic computer simulations

Photo-switchable liquid crystalline brush as an aligning surface for liquid crystals: modeling via mesoscopic computer simulations

Photo-switchable liquid crystalline brush as an aligning surface for liquid crystals: modelling via mesoscopic computer simulations

Functional-Group Effect of Ligand Molecules on the Aggregation of Gold Nanoparticles: A Molecular Dynamics Simulation Study

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