Molecular Dynamics and Strengthening of Liquid-Crystal Polymers

Егоров, Е. А.; Zhizhenkov, V. V.

doi:10.1134/1.1924859

Cited by 7 publications

(6 citation statements)

References 5 publications

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“…[41] The situation becomes different in the mesophases, when longer aliphatic chains are attached to the periphery. In contrast to oligobenzoates investigated in LC polymers [48] or bananashaped molecules in the banana phases, [49] the star-shaped oligobenzoates are proposed to fold to E-and cone-shaped conformers (Figure 6 B). [33] The molecules maintain in principle the all-s-trans conformation of the peripheral carbony- .…”

Section: Principal Conformations and Molecular Structurementioning

confidence: 94%

Star Mesogens (Hekates)—Tailor‐Made Molecules for Programming Supramolecular Functionality

Lehmann

2009

Chemistry A European J

106

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This concept article focuses on the simplest branched liquid crystalline (LC) molecules--the three-armed mesogens with arms symmetrically linked to the core. They are basic but fascinating mesogens for the exploration of self-assembling processes into complex, functional, soft materials. Quite a large number of elements of diversity provide the possibility to synthetically program such star-shaped molecules and to control phase formation, if aggregation processes are fully understood. Recently, ABC-cores opened the way to non-symmetric mesogens and, therefore, to the concept of multifunctional materials with defined nanostructures. In the article this outstanding family of mesogens is classified, their peculiar molecular structure and self-assembly are discussed and potential applications are presented, in which this type of mesogen may be beneficial.

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Section: Principal Conformations and Molecular Structurementioning

confidence: 94%

Star Mesogens (Hekates)—Tailor‐Made Molecules for Programming Supramolecular Functionality

Lehmann

2009

Chemistry A European J

106

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“…Still, the great power of MD is its proficiency to predict microstructure dynamics along its deterministic trajectory at an atomistic level. Applications of MD in the field of polymeric materials include topics such as macromolecular dynamics [ 119 , 120 , 121 , 122 , 123 , 124 ], intercalation phenomena in polymer/clay nanocomposites [ 63 ], structure of interfaces [ 125 , 126 , 127 ], polymer membranes [ 128 , 129 ], crystal structures [ 130 , 131 , 132 ], diffusion phenomena [ 133 , 134 , 135 , 136 ], segregation phenomena [ 137 ], tribological properties and crack propagation [ 138 , 139 , 140 ], thin films and surfaces [ 141 , 142 , 143 , 144 ], liquid crystalline polymers [ 145 , 146 ], rheology of polymeric systems [ 147 , 148 , 149 , 150 ], application of elongational flows on polymers using nonequilibrium MD [ 151 , 152 ], and the simulations of reactive systems such as crosslinking and decomposition of polymers using the ReaxFF force field [ 153 , 154 , 155 , 156 ].…”

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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“…The situation becomes different in the mesophases, when longer aliphatic chains are attached to the periphery. In contrast to oligobenzoates investigated in LC polymers48 or banana‐shaped molecules in the banana phases,49 the star‐shaped oligobenzoates are proposed to fold to E‐ and cone‐shaped conformers (Figure 6 B). 33 The molecules maintain in principle the all‐s‐ trans conformation of the peripheral carbonyloxy groups; only two of the central carbonyloxy groups must adopt the s ‐ cis conformation.…”

Section: Principal Conformations and Molecular Structurementioning

confidence: 85%

Double‐Helical Silicon Microtubes

Morito

Yamane

2010

Angew Chem Int Ed

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Hekates: Modular synthesis of star‐shaped molecules affords mesogens with various functional units and incompatible peripheral chains (see figure). The supramolecular order in the complex, soft, liquid‐crystalline, functional materials can be programmed by variation of the elements of diversity at a meso‐ and nanoscale. This concept article focuses on the simplest branched liquid crystalline (LC) molecules—the three‐armed mesogens with arms symmetrically linked to the core. They are basic but fascinating mesogens for the exploration of self‐assembling processes into complex, functional, soft materials. Quite a large number of elements of diversity provide the possibility to synthetically program such star‐shaped molecules and to control phase formation, if aggregation processes are fully understood. Recently, ABC‐cores opened the way to non‐symmetric mesogens and, therefore, to the concept of multifunctional materials with defined nanostructures. In the article this outstanding family of mesogens is classified, their peculiar molecular structure and self‐assembly are discussed and potential applications are presented, in which this type of mesogen may be beneficial.

show abstract

Molecular Dynamics and Strengthening of Liquid-Crystal Polymers

Cited by 7 publications

References 5 publications

Star Mesogens (Hekates)—Tailor‐Made Molecules for Programming Supramolecular Functionality

Star Mesogens (Hekates)—Tailor‐Made Molecules for Programming Supramolecular Functionality

A Review of Multiscale Computational Methods in Polymeric Materials

Double‐Helical Silicon Microtubes

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