Monte Carlo simulations of phase separation in thin polymer blend films: scaling properties of morphological measures

Rysz, Jakub

doi:10.1016/j.polymer.2004.11.084

Cited by 17 publications

(11 citation statements)

References 30 publications

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“…MC simulations have been utilized to describe a variety of phenomena in polymeric materials. Its application covers a wide range of problems including study of polymer degradation [ 71 , 73 ], development of surface morphology in thin films [ 76 , 77 , 78 , 79 , 80 ], heterophase interfaces [ 81 , 82 , 83 , 84 , 85 , 86 , 87 , 88 , 89 , 90 , 91 , 92 , 93 , 94 ], crystal growth and melting [ 95 , 96 , 97 , 98 ], morphology evolution [ 99 , 100 , 101 , 102 , 103 , 104 , 105 , 106 ], fracture behavior [ 107 ], diffusion [ 108 , 109 , 110 , 111 ], study of polymer melt viscoelasticity by nonequilibrium MC [ 112 , 113 ], and prediction of phase diagrams [ 114 , 115 ].…”

Section: Simulation Methodsmentioning

confidence: 99%

A Review of Multiscale Computational Methods in Polymeric Materials

2017

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Polymeric materials display distinguished characteristics which stem from the interplay of phenomena at various length and time scales. Further development of polymer systems critically relies on a comprehensive understanding of the fundamentals of their hierarchical structure and behaviors. As such, the inherent multiscale nature of polymer systems is only reflected by a multiscale analysis which accounts for all important mechanisms. Since multiscale modelling is a rapidly growing multidisciplinary field, the emerging possibilities and challenges can be of a truly diverse nature. The present review attempts to provide a rather comprehensive overview of the recent developments in the field of multiscale modelling and simulation of polymeric materials. In order to understand the characteristics of the building blocks of multiscale methods, first a brief review of some significant computational methods at individual length and time scales is provided. These methods cover quantum mechanical scale, atomistic domain (Monte Carlo and molecular dynamics), mesoscopic scale (Brownian dynamics, dissipative particle dynamics, and lattice Boltzmann method), and finally macroscopic realm (finite element and volume methods). Afterwards, different prescriptions to envelope these methods in a multiscale strategy are discussed in details. Sequential, concurrent, and adaptive resolution schemes are presented along with the latest updates and ongoing challenges in research. In sequential methods, various systematic coarse-graining and backmapping approaches are addressed. For the concurrent strategy, we aimed to introduce the fundamentals and significant methods including the handshaking concept, energy-based, and force-based coupling approaches. Although such methods are very popular in metals and carbon nanomaterials, their use in polymeric materials is still limited. We have illustrated their applications in polymer science by several examples hoping for raising attention towards the existing possibilities. The relatively new adaptive resolution schemes are then covered including their advantages and shortcomings. Finally, some novel ideas in order to extend the reaches of atomistic techniques are reviewed. We conclude the review by outlining the existing challenges and possibilities for future research.

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Section: Simulation Methodsmentioning

confidence: 99%

A Review of Multiscale Computational Methods in Polymeric Materials

2017

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“…The emerging structures at early stages in the spinodal dewetting of thin nanofilms in contact with a substrate has been found very much similar to those as in surface directed phase separation (SDPS) [1][2][3][4]. The MC simulation patterns in SDPS have shown close resemblance to phase separation followed by dewetting or wetting of one component of the polymer mixtures in contact with a substrate [5]. Thus, SDPS has found importance not only for the study of rupturing or pseudodewetting of spin domains (magnetic memory) but also in the study of the spinodal instabilities leading to dewetting of thin nanofilms or binary mixture of thin films on a surface.…”

Section: Introductionmentioning

confidence: 81%

Spinodal Theory: A Common Rupturing Mechanism in Spinodal Dewetting and Surface Directed Phase Separation (Some Technological Aspects: Spatial Correlations and the Significance of Dipole-Quadrupole Interaction in Spinodal Dewetting)

Singh

2011

Advances in Condensed Matter Physics

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The emerging structures in spinodal dewetting of thin nano films and spinodal decomposition of binary mixtures are found to be similar with certain differences attributed to the nonlinearities inherent in the wetting forces. This paper deals with the technological aspects of the spinodal processes by giving a brief account of the theory and to correlate the two phenomena termed as spinodal dewetting of thin nanofilms and surface-directed phase separation. The MC simulation micrographs at early stage of spinodal dewetting of a (linear) polymer film confined between two hard walls (using FENE potential between the beads on same chain and Morse potential between inter and intra chain beads) show similarities with surface-directed phase separation (using metropolis algorithm) in creation of holes. The spinodal dewetting is also criticized on the basis of global minimization of free energy emerging from dipole-quadrupole interactions. A novel molecular scale-driving mechanism coming from asymmetric interface formation in spinodal processes is also proposed. It can be believed that the modeling done with the films under confinement of two walls works as a classical mathematical ansatz to the dipole-quadrupole interaction coming from quantum origins and giving rise to lateral interactions in the process reflecting a colossal behavior in thin nano films though weak in nature.

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“…Computer simulation is playing an increasingly important role in understanding the mechanism of morphology evolution in binary mixture 24–32. The first phenomenological model of SDSD was proposed by Puri and Binder 24.…”

Section: Introductionmentioning

confidence: 99%

“…This and similar models have been studied analytically and numerically by various authors 25,26. The SDSD of binary mixture has also been extensively investigated by CDS,27–31 microscopic models (e.g., the spin‐exchange Ising model),29,30 and Monte Carlo simulation 31. These modeling have also been extended naturally to the problem of phase separation in a confined geometry (e.g., thin film), where novel physical effects arise due to the interplay for SDSD waves arising from different boundaries.…”

Section: Introductionmentioning

confidence: 99%

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Diabetes research reported by nurses in Nordic countries

Graue

Iversen

Sigurðardóttir

et al. 2013

European Diabetes Nursing

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New knowledge from research studies is important as a foundation for high‐quality care in practice as well as crucial to further stimulate research in the future. The aims of this study were to determine the total number of peer‐reviewed articles on diabetes research reported by nurses in four Nordic countries (Denmark, Iceland, Norway and Sweden) from 1979–2009, and to identify the time periods in which they had been published, different study designs and the number of publications related to nurse authors. We performed an electronic search for potentially relevant scientific articles between 1 January 1979 and 31 December 2009 using the MEDLINE, Medline in process, EMBASE, CINAHL, PsycINFO and Cochrane databases. The studies focused either on the diabetes population or on diabetes health care professionals. We included 164 scientific articles; 132 resulting from electronic search and 32 from manual search. They were published in 63 different scientific journals, with 52 (32%) published in nursing journals and typically by authors with university degrees. Only one in four authors had published five or more articles. The majority of the studies originated from a single country, with 23 (14%) including co‐authors from another country. It was concluded that research in diabetes reported by nurses has increased considerably after the year 2000. Further action is needed to build stronger national groups of researchers. International collaborative research networks facilitate funding opportunities and contribute to further development of professional research competence. Copyright © 2013 FEND. Published by John Wiley & Sons, Ltd.

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Monte Carlo simulations of phase separation in thin polymer blend films: scaling properties of morphological measures

Cited by 17 publications

References 30 publications

A Review of Multiscale Computational Methods in Polymeric Materials

A Review of Multiscale Computational Methods in Polymeric Materials

Spinodal Theory: A Common Rupturing Mechanism in Spinodal Dewetting and Surface Directed Phase Separation (Some Technological Aspects: Spatial Correlations and the Significance of Dipole-Quadrupole Interaction in Spinodal Dewetting)

Diabetes research reported by nurses in Nordic countries

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