Process-directed self-assembly of copolymers: Results of and challenges for simulation studies

Müller, Marcus

doi:10.1016/j.progpolymsci.2019.101198

Cited by 66 publications

(64 citation statements)

References 337 publications

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“…Whereas early coarse-grained models chiefly focused on representing the molecular structure, more modern ones, e.g., the MARTINI model [ 112 ], also include thermodynamic information and have been developed for an ever increasing selection of molecular compounds. One of the big challenges consists in an accurate representation of dynamic processes [ 116 , 117 ]. Different coarse-grained models focus on accurately representing different thermodynamic, structural, or dynamic properties.…”

Section: The Basis Of Mathematical or Computational Models To Undementioning

confidence: 99%

Quantitative Synaptic Biology: A Perspective on Techniques, Numbers and Expectations

Reshetniak

Fernández-Busnadiego

Müller

et al. 2020

IJMS

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Synapses play a central role for the processing of information in the brain and have been analyzed in countless biochemical, electrophysiological, imaging, and computational studies. The functionality and plasticity of synapses are nevertheless still difficult to predict, and conflicting hypotheses have been proposed for many synaptic processes. In this review, we argue that the cause of these problems is a lack of understanding of the spatiotemporal dynamics of key synaptic components. Fortunately, a number of emerging imaging approaches, going beyond super-resolution, should be able to provide required protein positions in space at different points in time. Mathematical models can then integrate the resulting information to allow the prediction of the spatiotemporal dynamics. We argue that these models, to deal with the complexity of synaptic processes, need to be designed in a sufficiently abstract way. Taken together, we suggest that a well-designed combination of imaging and modelling approaches will result in a far more complete understanding of synaptic function than currently possible.

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Section: The Basis Of Mathematical or Computational Models To Undementioning

confidence: 99%

Quantitative Synaptic Biology: A Perspective on Techniques, Numbers and Expectations

Reshetniak

Fernández-Busnadiego

Müller

et al. 2020

IJMS

Self Cite

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“…It is worth noting that both thermodynamic and kinetic terms are involved in the self-assembly process of di-block copolymers. Therefore, the final morphology not only depends on the materials but also on the process and preparation conditions intensively, which can prove the effectual role of thermodynamic and kinetic landscapes in the self-assembly process for structure design and process control 27 , 28 .…”

Section: Introductionmentioning

confidence: 99%

Asymmetric block copolymer membrane fabrication mechanism through self-assembly and non-solvent induced phase separation (SNIPS) process

Hamta

Ashtiani

Karimi

et al. 2022

Sci Rep

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In this paper, the concept of the functional mechanism of copolymer membrane formation is explained and analyzed from the theoretical and experimental points of view. To understand the phase inversion process and control the final membrane morphology, styrene-acrylonitrile copolymer (SAN) membrane morphology through the self-assembly phenomena is investigated. Since the analysis of the membrane morphology requires the study of both thermodynamic and kinetic parameters, the effect of different membrane formation conditions is investigated experimentally; In order to perceive the formation mechanism of the extraordinary structure membrane, a thermodynamic hypothesis is also developed based on the hydrophilic coil migration to the membrane surface. This hypothesis is analyzed according to Hansen Solubility Parameters and proved using EDX, SAXS, and contact angle analysis of SAN25. Moreover, the SAN30 membrane is fabricated under different operating conditions to evaluate the possibility of morphological prediction based on the developed hypothesis.

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“…Polymers are an important class of soft materials that are extensively used for the advanced applications [1][2][3], this reaches from common household items to the advanced technologies for their use in mechanical [4][5][6][7], thermal [8][9][10] and optoelectronics devices [11,12]. These systems consist of, but are not limited to, linear polymers, copolymers, polymers with different architectures and/or polymer blends.…”

Section: Introductionmentioning

confidence: 99%

Correlating thermodynamics, morphology, mechanics and thermal transport in PMMA-PLA blends

Mukherji,

de Oliveira,

Ruscher

et al. 2021

Preprint

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Thermodynamics controls structure, function, stability and morphology of polymer blends. However, obtaining the precise information about their mixing thermodynamics is a challenging task, especially when dealing with complex macromolecules. This is partially because of a delicate balance between the local concentration/composition fluctuations and the monomer level (multi-body) interactions. In this context, the Kirkwood-Buff (KB) theory serves as a useful tool that connects the local pairwise fluid structure to the mixing thermodynamics. Using larger scale molecular dynamics simulations, within the framework of KB theory, we investigate a set of technologically relevant poly(methyl methacrylate)-poly(lactic acid) (PMMA-PLA) blends with the aim to elucidate the underlying microscopic picture of their phase behavior. Consistent with these experiments, we emphasize the importance of properly accounting for the entropic contribution, to the mixing Gibbs free energy change ∆Gmix, that controls the phase morphology. We further show how the relative microscopic interaction details and the molecular level structures between different mixing species can control the non-linear mechanics and ductility. As a direct consequence, we provide a correlation that links thermodynamics, phase behavior, mechanics, and thus also thermal transport in polymer blends. Therefore, this study provides a guiding principle for the design of light weight functional materials with extraordinary physical properties.

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Process-directed self-assembly of copolymers: Results of and challenges for simulation studies

Cited by 66 publications

References 337 publications

Quantitative Synaptic Biology: A Perspective on Techniques, Numbers and Expectations

Quantitative Synaptic Biology: A Perspective on Techniques, Numbers and Expectations

Asymmetric block copolymer membrane fabrication mechanism through self-assembly and non-solvent induced phase separation (SNIPS) process

Correlating thermodynamics, morphology, mechanics and thermal transport in PMMA-PLA blends

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