Modeling of Polymer Structure and Conformations in Polymer Nanocomposites from Atomistic to Mesoscale: A Review

Karatrantos, Argyrios; Clarke, Nigel; Kröger, Martin

doi:10.1080/15583724.2015.1090450

Cited by 121 publications

(101 citation statements)

References 222 publications

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“…These efforts include large community-wide efforts, such as the work on QM/MM integration, which was awarded the 2013 Nobel prize in chemistry, [160,161] as well as molecular dynamics based methods for the prediction of structure formation of polymeric and/or crystalline materials. [163] Multiscale modeling of organic electronic devices is furthermore used to analyze relations between the molecular structure of single molecules and properties of disordered materials on a mesoscopic length scale [43,50] In Sections 2.1-2.3, we discussed individual simulations methods on different length scales, in the following we will focus on the combination of these simulation methods to multiscale simulation workflows, which enables the description of complex organic devices in a fully computational way. [163] Multiscale modeling of organic electronic devices is furthermore used to analyze relations between the molecular structure of single molecules and properties of disordered materials on a mesoscopic length scale [43,50] In Sections 2.1-2.3, we discussed individual simulations methods on different length scales, in the following we will focus on the combination of these simulation methods to multiscale simulation workflows, which enables the description of complex organic devices in a fully computational way.…”

Section: Multiscale Modelingmentioning

confidence: 99%

“…[68,[162][163][164] Coarse graining is a widely used technique to overcome the length and timescale limitations of atomistic simulations. [163] Multiscale modeling of organic electronic devices is furthermore used to analyze relations between the molecular structure of single molecules and properties of disordered materials on a mesoscopic length scale [43,50] In Sections 2.1-2.3, we discussed individual simulations methods on different length scales, in the following we will focus on the combination of these simulation methods to multiscale simulation workflows, which enables the description of complex organic devices in a fully computational way. In one application, aiming at the description of the carrier mobility in small molecule organic semiconductors, [53] single molecule electronic structure calculations are used to parameterize atomistic or molecular force fields for the simulation of morphology formation.…”

Section: Multiscale Modelingmentioning

confidence: 99%

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Toward Design of Novel Materials for Organic Electronics

et al. 2019

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organic/inorganic perovskites solar cells [6] to printable electronic circuits based on organic field-effect transistors (OFETs). [7] While OLED displays outperform their inorganic counterparts in terms of energy efficiency, [8] scientific and technical challenges concerning the stability and processability of the organic materials used in large-area OLEDs and organic solar cells remain. New challenges arise from applications, such as displays on flexible substrates, OLED lightning, large area displays as well as for printable or solution processable larger area solar cells. [8] Many of the remaining challenges are material related, e.g., the low mobility of charge carriers in organic materials in general and in amorphous organic semiconductors in particular. There are other materials related issues, such as limited OLED life times due to unstable blue hosts and emitters, [9] low fill factors, and therefore reduced power conversion efficiencies of organic solar cells, [10,11] low conductivity and high costs of organic charge transport layers of perovskite solar cells [6,12,13] and low conductivity and hard processability of crystalline OFET materials. [14] Conductivity and injection can be improved by doping the organic thin films with molecular dopants with high electron affinities (p-type) [15] or low ionization energies (n-type). [16] The doping mechanism of organic materials is in many cases not well understood, [17] making material and device optimization a costly experimental endeavor.The development of better materials is presently based on chemical insight, in part guided by theoretical understanding, or the experimental screening of large numbers of compounds. Given the size of the potentially available chemical space this remains a costly and time-consuming approach. Recent successes in experimental design of novel materials and concepts include the development of a stable strong molecular n-type dopant, [16] a study about the quantitative relation between interaction parameter, miscibility, and function of conjugated polymer donors and small-molecule acceptors for bulk heterojunctions as used in organic solar cells [18] the development of a universal strategy for ohmic hole injection into organic semiconductors with high ionization energies [19] and many others. [20][21][22][23][24][25] Another example is the development of strategies to harvest triplet excitons in organic light emitting diodes. For this purpose, novel classes of emitter molecules were developed, which include thermally activated delayed fluorescence (TADF)-based molecules, [26][27][28][29][30][31][32] rotationally accessed spin-state inversion, [33] and radical-based emitters. [34] Materials for organic electronics are presently used in prominent applications, such as displays in mobile devices, while being intensely researched for other purposes, such as organic photovoltaics, large-area devices, and thin-film transistors. Many of the challenges to improve and optimize these applications are material related and there is a nearly inf...

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Section: Multiscale Modelingmentioning

confidence: 99%

Section: Multiscale Modelingmentioning

confidence: 99%

Toward Design of Novel Materials for Organic Electronics

et al. 2019

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“…For a recent review discussing the influence of NPs on polymer size and local structure in simulations, see Ref. 71.…”

Section: B Polymersmentioning

confidence: 99%

Structure and Dynamics of a Polymer–Nanoparticle Composite: Effect of Nanoparticle Size and Volume Fraction

2018

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We use molecular dynamics simulations to study a semidilute, unentangled polymer solution containing well dispersed, weakly attractive nanoparticles (NP) of size (σN ) smaller than the polymer radius of gyration Rg. We find that if σN is larger than the monomer size the polymers swell, while smaller NPs cause chain contraction. The diffusion coefficient of polymer chains (Dp) and NPs (DN ) decreases if the volume fraction φN is increased. The decrease of Dp can be well described in terms of a dynamic confinement parameter, while DN shows a more complex dependence on σN , which results from an interplay between energetic and entropic effects. When φN exceeds a σN -dependent value, the NPs are no longer well dispersed and DN and Dp increase if φN is increased. arXiv:1804.06993v2 [cond-mat.soft]

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“…6 The coarse-grained PFPE molecule can be represented by the bead-spring model with bond stretching constraints, which can adequately capture chain conformational behavior at the larger molecular scale. 7 The force field was established by the Lennard Jones potential for the intermolecular interactions among all beads and finitely extensible nonlinear elastic (FENE) model for the intramolecular interaction between bonded beads. 4 Since the hydroxyl groups play an important role in forming the hydrogen bonding among functional groups and active sites on the carbon surface, the short-range interactions can be expressed as exponential potential (EXP), representing the strong interaction between the functional endgroups as well as the carbon surface and the potential function is given as:…”

Section: Non-equilibrium Molecular Dynamicsmentioning

confidence: 99%

Non-equilibrium responses of PFPE lubricants with various atomistic/molecular architecture at elevated temperature

2017

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Multiscale modeling of organic molecules contamination in head-disk interface under high thermal stress AIP Advances 7, 056514 (2017) During the operation of hard disk drive (HDD), the perfluoropolyether (PFPE) lubricant experiences elastic or viscous shear/elongation deformations, which affect the performance and reliability of the HDD. Therefore, the viscoelastic responses of PFPE could provide a finger print analysis in designing optimal molecular architecture of lubricants to control the tribological phenomena. In this paper, we examine the rheological responses of PFPEs including storage (elastic) and loss (viscous) moduli (G and G ) by monitoring the time-dependent-stress-strain relationship via non-equilibrium molecular dynamics simulations. We analyzed the rheological responses by using Cox-Merz rule, and investigated the molecular structural and thermal effects on the solid-like and liquid-like behaviors of PFPEs. The temperature dependence of the endgroup agglomeration phenomena was examined, where the functional endgroups are decoupled as the temperature increases. By analyzing the relaxation processes, the molecular rheological studies will provide the optimal lubricant selection criteria to enhance the HDD performance and reliability for the heat-assisted magnetic recording applications. © 2017 Author (s)

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Modeling of Polymer Structure and Conformations in Polymer Nanocomposites from Atomistic to Mesoscale: A Review

Cited by 121 publications

References 222 publications

Toward Design of Novel Materials for Organic Electronics

Toward Design of Novel Materials for Organic Electronics

Structure and Dynamics of a Polymer–Nanoparticle Composite: Effect of Nanoparticle Size and Volume Fraction

Non-equilibrium responses of PFPE lubricants with various atomistic/molecular architecture at elevated temperature

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