Property Prediction and Hybrid Modeling for Combinatorial Materials

Kyrylyuk, Andriy V.; Case, Fiona; Fraaije, J. G. E. M.

doi:10.1002/qsar.200420067

Cited by 5 publications

(6 citation statements)

References 29 publications

(10 reference statements)

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“…Our computer simulations of 3D images of block copolymer grain boundaries are one step further toward the hybrid modeling in combinatorial polymer research. 77…”

Section: Resultsmentioning

confidence: 99%

“…Therefore, our theoretical approach together with the method of inverse mapping for 3D structure reconstruction from a 2D morphology recently developed in our group can serve as an additional powerful tool for studying 3D grain boundary structures, which complements experiments on 3D real-space volume imaging. Our computer simulations of 3D images of block copolymer grain boundaries are one step further toward the hybrid modeling in combinatorial polymer research …”

Section: Resultsmentioning

confidence: 99%

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Three-Dimensional Structure and Motion of Twist Grain Boundaries in Block Copolymer Melts

Kyrylyuk

Fraaije

2005

Macromolecules

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The three-dimensional structure and motion of twist grain boundaries in lamella forming diblock copolymer melts in the presence of an external electric field were studied by means of computer simulations. The method used is a mean-field dynamic density functional theory with electrostatic interactions incorporated into the model. The observed twist grain boundary structure consists of a doubly periodic array of saddle surfaces, similar to Scherk's first surface. We found that the twist grain boundary interface remains unbroken, and the grain boundary structure keeps its profile constant during twist grain boundary motion. This suggests that twist grain boundaries move via a mechanism in which only diffusion parallel to the interfaces is necessary. The twist grain boundary motion is a specific case of a more general mechanism of mesophase reorientation by defect movement. The width of a twist grain boundary is found to be about the lamellar period for all the observed twist angles, corroborating the fact that the twist grain boundary interface basically is built from one layer of diblock copolymer chains. The existence of twisted lamellae grains causes a large domain contribution to the stress tensor arising from the composition inhomogeneities. The results of our simulations demonstrate that the motion of a twist grain boundary is not affected by the electric field, which differs from the movement of a grain boundary under shear flow. Such a distinction in behavior originates from the difference in symmetry of shear and electric field. In contrast with microphase-separated block copolymer in an electric field, in the sheared systems, defects in microstructure are convected by the flow field. Because of the uniaxial symmetry of a system with respect to the applied electric field, which facilitates the creation of twist grain boundaries and suppresses tilt grain boundaries, an electric field is a perfect candidate to investigate twist grain boundary motion.

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“…Our computer simulations of 3D images of block copolymer grain boundaries are one step further toward the hybrid modeling in combinatorial polymer research. 77…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Three-Dimensional Structure and Motion of Twist Grain Boundaries in Block Copolymer Melts

Kyrylyuk

Fraaije

2005

Macromolecules

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“…For the mesoscopic simulation of the self-assembly of dendrimers, we developed an innovative multiscale hierarchical procedure [9]. In particular, a hybrid method (Self-Consistent Field/Brownian Dynamics) [10] was applied for exploring the mesoscopic behavior of hydrophobically modified PAMAM dendrimers up to G6. Briefly, the computational recipe consists of a hierarchy of independent models, where information from one (lower) level is passed to the next (higher) level in a sort of "message-passing" procedure.…”

Section: Methodsmentioning

confidence: 99%

Base Invaders. Coupling Experiments and Multiscale Modeling of Dendrimer-Based siRNA Delivery Agents

Posocco

Pavan

Scocchi

et al. 2008

Advances in Science and Technology

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Injected, nano-scale drug delivery systems, or nanovectors, are ideal candidates to provide breakthrough solutions to the time-honored problem of optimizing therapeutic index for a treatment. Even modest amounts of progress towards this goal have historically engendered substantial benefits across multiple fields of medicine, with the translability, for example, from oncology to infectious diseases being granted by the fact that the progresses had a single common denominator in the underlying technological platform. In this work we combine multiscale molecular modeling and experimental approaches to define the mode and the molecular requirements of the interaction of oligonucleotide-based therapeutics (e.g., small interfering (si)RNA) and dendrimeric delivery reagents. In details, by mimicking in silico the experiments performed in vitro, information at the molecular level (e.g., interaction forces, mechanisms, structures, free energies of binding, self-assembly, etc.), which cannot be accessed by other experimental techniques, are obtained. Thus, critical molecular parameters for optimizing and de novo designing nanocargos for tissues and tumor specific uptake can be determined. This would provide valuable information to devise optimal delivery modalities that would increase the efficacy of siRNA therapeutics in cells and laboratory animals and move them toward clinical applications.

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“…They were among the first systems studied using DDFT and the theory presented in Section 3.2.3 is now one of the most widely used methods in the simulation of polymer systems. Applications include phase behavior [55,[360][361][362]433,524,, systems under shear [51,[433][434][435][436][437][438][439][440][441][442][443][444][445], pattern formation and self-organization [56,269,270,[866][867][868][869][870][871][872][873][874][875][876][877][878][879][880][881], effects of electric fields [882][883][884][885], adsorption/desorption kinetics [886], thin films [55,56,…”

Section: Polymersmentioning

confidence: 99%

“…DDFT has also been used to describe reentrance effects [325] and fluids with attractive interactions [323]. A particularly frequently used method for studying pattern formation is polymer DDFT [56,269,270,[866][867][868][869][870][871][872][873][874][875][876][877][878][879][880][881].…”

Section: Pattern Formationmentioning

confidence: 99%

Classical dynamical density functional theory: from fundamentals to applications

Vrugt

Löwen

Wittkowski

2020

Advances in Physics

176

220

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Classical dynamical density functional theory (DDFT) is one of the cornerstones of modern statistical mechanics. It is an extension of the highly successful method of classical density functional theory (DFT) to nonequilibrium systems. Originally developed for the treatment of simple and complex fluids, DDFT is now applied in fields as diverse as hydrodynamics, materials science, chemistry, biology, and plasma physics. In this review, we give a broad overview over classical DDFT. We explain its theoretical foundations and the ways in which it can be derived. The relations between the different forms of deterministic and stochastic DDFT as well as between DDFT and related theories, such as quantum-mechanical time-dependent DFT, mode coupling theory, and phase field crystal models, are clarified. Moreover, we discuss the wide spectrum of extensions of DDFT, which covers methods with additional order parameters (like extended DDFT), exact approaches (like power functional theory), and systems with more complex dynamics (like active matter). Finally, the large variety of applications, ranging from fluid mechanics and polymer physics to solidification, pattern formation, biophysics, and electrochemistry, is presented.

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Property Prediction and Hybrid Modeling for Combinatorial Materials

Cited by 5 publications

References 29 publications

Three-Dimensional Structure and Motion of Twist Grain Boundaries in Block Copolymer Melts

Three-Dimensional Structure and Motion of Twist Grain Boundaries in Block Copolymer Melts

Base Invaders. Coupling Experiments and Multiscale Modeling of Dendrimer-Based siRNA Delivery Agents

Classical dynamical density functional theory: from fundamentals to applications

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