Insights into Polymer Crystallization from Phase-Field Theory

Gránásy, László; Pusztai, Tamás; Douglas, Jack F.

doi:10.1007/978-3-642-37179-0_30-1

Cited by 8 publications

(15 citation statements)

References 121 publications

(176 reference statements)

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“…Conversely, for the sample subjected to a shear of 300 s −1 initially, discrete clusters of crystals were formed, floating among large regions of unstructured liquid oil. Spherulite morphology is distinct, 5–30 μm in diameter, consistent with the Category 2 spherulite that results from central multidirectional growth (Gránásy et al, ). The outer edges of the spherulites seemed to be smooth, likely as crystal growth continued on the outside of the spherulites, enhancing the density at the edges.…”

Section: Resultssupporting

confidence: 74%

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Development and Application of a Rheological Method to Investigate Crystallization of Palm Oil

Moelants

Smith

Lipkie

et al. 2019

J Americ Oil Chem Soc

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Structuring of fatty products is important in producing palatable food products. Saturated fat (SAFA) crystals are needed to bring structure to many products (such as bakery or confectionery). In a product control of the structure by fat nucleation and crystallization, it is important to deliver the correct performance. Many techniques only work on quiescent systems and give limited information about the sheared systems that are generally found in industrial production of products. This article presents a novel rheological technique that can be used to probe crystallization and network structure under sheared conditions. The results show that crystallization of palm oil can be divided into different key stages. These result from initial nucleation, structuring by the crystals, polymorphic transformation, further structure building, and then subsequent relaxation. Significant postcrystallization (sintering) events occur over at least a day. It is seen that the shear rate leads to possibilities for crystallization control. Higher shear gives a reduction in network strength (as measured by G 0 ) of the initial crystal network. However, after longer posthardening, results are very similar. This work enables the development of a fast tool that can be used to monitor structure formation in fats and reveals the relative importance of the nucleation-crystallization and postcrystallization events in sheared systems.

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Section: Resultssupporting

confidence: 74%

“…Presumably, the Avrami model could only apply at very early stages of crystallization. Moreover, it was recently reported (Gránásy et al, ) that differences in ductile and brittle rheological behavior cannot be explained by differences in the SFC.…”

Section: Resultsmentioning

confidence: 98%

Development and Application of a Rheological Method to Investigate Crystallization of Palm Oil

Moelants

Smith

Lipkie

et al. 2019

J Americ Oil Chem Soc

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“…The inclusion of foreign surfaces/particles, represented by appropriate boundary conditions that set the wetting properties, allows the modeling of heterogeneous nucleation 83 − 85 and solidification in confined space. 77 , 86 The addition of phase-field noise makes the modeling of Brownian motion of solid particles possible. 87 The OF-PF models may also be coupled to hydrodynamic flow, which can be represented by either the Navier–Stokes equation 88 , 89 or the lattice Boltzmann technique.…”

Section: Modeling Sectionmentioning

confidence: 99%

“…The main virtue of PF modeling is that the growth morphology can be computed on the basis of the freezing conditions and the thermophysical properties. Images obtained by OF-PF modeling in two- and three dimensions (2D and 3D) 74 , 78 , 84 , 86 are compared with experiments 74 , 86 , 91 − 101 in Figure 6 .…”

Section: Modeling Sectionmentioning

confidence: 99%

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Phase-Field Modeling of Biomineralization in Mollusks and Corals: Microstructure vs Formation Mechanism

Gránásy

Rátkai

Tóth

et al. 2021

JACS Au

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While biological crystallization processes have been studied on the microscale extensively, there is a general lack of models addressing the mesoscale aspects of such phenomena. In this work, we investigate whether the phase-field theory developed in materials’ science for describing complex polycrystalline structures on the mesoscale can be meaningfully adapted to model crystallization in biological systems. We demonstrate the abilities of the phase-field technique by modeling a range of microstructures observed in mollusk shells and coral skeletons, including granular, prismatic, sheet/columnar nacre, and sprinkled spherulitic structures. We also compare two possible micromechanisms of calcification: the classical route, via ion-by-ion addition from a fluid state, and a nonclassical route, crystallization of an amorphous precursor deposited at the solidification front. We show that with an appropriate choice of the model parameters, microstructures similar to those found in biomineralized systems can be obtained along both routes, though the time-scale of the nonclassical route appears to be more realistic. The resemblance of the simulated and natural biominerals suggests that, underneath the immense biological complexity observed in living organisms, the underlying design principles for biological structures may be understood with simple math and simulated by phase-field theory.

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Top-Down Hybrid Models of Polymers

Daoulas

2018

Handbook of Materials Modeling

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Insights into Polymer Crystallization from Phase-Field Theory

Cited by 8 publications

References 121 publications

Development and Application of a Rheological Method to Investigate Crystallization of Palm Oil

Development and Application of a Rheological Method to Investigate Crystallization of Palm Oil

Phase-Field Modeling of Biomineralization in Mollusks and Corals: Microstructure vs Formation Mechanism

Top-Down Hybrid Models of Polymers

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