scholarly journals Universal self-assembly of one-component three-dimensional dodecagonal quasicrystals

Soft Matter ◽  
2017 ◽  
Vol 13 (29) ◽  
pp. 5076-5082 ◽  
Author(s):  
Roman Ryltsev ◽  
Nikolay Chtchelkatchev
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulations ◽  
Radial Distribution Function ◽  
Self Assembly ◽  
Three Dimensional ◽  
Analytical Continuation ◽  
Length Scale ◽  
Component Systems ◽  
Dynamics Simulations

Using molecular dynamics simulations and new method based on numerical analytical continuation of the radial distribution function, we find universal criterion for dodecagonal quasicrystal formation in one-component systems with two-length-scale potentials.

scholarly journals Self-assembly of the decagonal quasicrystalline order in simple three-dimensional systems

Soft Matter ◽  
2015 ◽  
Vol 11 (35) ◽  
pp. 6991-6998 ◽  
Author(s):  
Roman Ryltsev ◽  
Boris Klumov ◽  
Nikolay Chtchelkatchev
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Three Dimensional ◽  
Length Scale ◽  
Component System ◽  
Decagonal Quasicrystals ◽  
Dynamics Simulations

Using molecular dynamics simulations we show that a one-component system with purely repulsive two-length-scale potential can form decagonal quasicrystals.

Reconciliation of the microcrystalline and the continuous random network model for amorphous semiconductors

2000 ◽  
Vol 638 ◽  
Author(s):  
J.K. Bording ◽  
J. Tafto
Keyword(s):  
Molecular Dynamics ◽  
Distribution Function ◽  
Molecular Dynamics Simulations ◽  
Radial Distribution Function ◽  
Radial Distribution ◽  
Volume Fraction ◽  
Random Network ◽  
Amorphous Material ◽  
Dynamics Simulations ◽  
Continuous Random Network

AbstractWe show by molecular dynamics simulations, that the radial distribution function of an amorphous material does not change significantly by introducing a considerable volume fraction of nanocrystals. The nanocrystals, embedded in a continuous random network, ensure a certain degree of medium range order in the amorphous material. Our simulations, which are on germanium, show that microcrystals smaller than 2 nm can comprise at least 20 % of the volume without significantly changing the radial distribution function from that of pure continuous random network. By increasing the size of the crystals, without altering the crystal to amorphous volume ratio, the radial distribution changes. The molecular dynamics simulations show that the nanocrystals are unchanged at low temperature. At higher temperature the mobility and critical size of the grains increase, transforming the sub-critical crystalline grains into the surrounding continuous random network matrix.

scholarly journals A class of organic cages featuring twin cavities

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Zhenyu Yang ◽  
Chunyang Yu ◽  
Junjie Ding ◽  
Lihua Chen ◽  
Huiyu Liu ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Porous Materials ◽  
Self Assembly ◽  
Rational Design ◽  
Three Dimensional ◽  
The Self ◽  
Emergent Properties ◽  
Dynamics Simulations ◽  
Single Cavity

AbstractA variety of organic cages with different geometries have been developed during the last decade, most of them exhibiting a single cavity. In contrast, the number of organic cages featuring a pair of cavities remains scarce. These structures may pave the way towards novel porous materials with emergent properties and functions.We herein report on rational design of a three-dimensional hexaformyl precursor 1, which exhibits two types of conformers, i.e. Conformer-1 and -2, with different cleft positions and sizes. Aided by molecular dynamics simulations, we select two triamino conformation capturers (denoted CC). Small-sized CC-1 selectively capture Conformer-1 by matching its cleft size, while the large-sized CC-2 is able to match and capture both conformers. This strategy allows the formation of three compounds with twin cavities, which we coin diphane. The self-assembly of diphane units results in superstructures with tunable proton conductivity, which reaches up to 1.37×10-5 S cm-1.

scholarly journals Self-assembly of three-dimensional ensembles of magnetic particles with laterally shifted dipoles

Soft Matter ◽  
2016 ◽  
Vol 12 (7) ◽  
pp. 2066-2075 ◽  
Author(s):  
Arzu B. Yener ◽  
Sabine H. L. Klapp
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Magnetic Particles ◽  
Colloidal Particles ◽  
Three Dimensional ◽  
The Self ◽  
Dynamics Simulations

Using molecular dynamics simulations we investigate the self-assembly behaviour of colloidal particles with laterally shifted dipoles.

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

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