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Simulating mesoscopic order

TLDR
In this article, it is argued that such simulations are potentially important for the design of novel materials, and that they can be used to design novel materials for mesoscale systems.
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This article is published in Computational Materials Science.The article was published on 1994-01-01 and is currently open access. It has received 0 citations till now. The article focuses on the topics: Mesoscopic physics.

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Journal ArticleDOI

The stability of the AB13 crystal in a binary hard sphere system

TL;DR: In this paper, the stability of the AB13 crystal structure in a mixture of dissimilar hard spheres is investigated and shown to be thermodynamically stable both with respect to the fluid mixture and the crystal structures of pure A and pure B. This crystal structure has recently been observed in experiments on suspensions of colloidal hard-sphere mixtures.
Journal ArticleDOI

A density functional study of superlattice formation in binary hard-sphere mixtures

Abstract: A theoretical investigation of a binary mixture of hard spheres confirms that stable superlattice structures, with a complex long-range order of the AB13 type, can form in these simple systems for intermediate values of the diameter ratio, in agreement with recent computer simulations and experimental studies of colloidal suspensions. It is shown that the larger entropy of mixing of the AB13 structure relative to that of the competing structures is responsible for its thermodynamic stability.
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Q1. What have the authors contributed in "Simulating mesoscopic order" ?

In this paper, it is argued that such simulations are potentially important for the design of novel materials, and that they can be used for designing novel materials. 

However, in the near future, such simulations may play a crucial role in designing materials with taylor-made mesoscopic order. 

the authors also gain entropy, because a molecule has more free volume to move in this cell than it had in the fluid; in other words, there is more jamming of molecules in a dense fluid than in a solid of the same density. 

In their paper, Xu and Baus use classical density-functional theory, i.e., the best analytical theory of freezing to date, to estimate the stability of the ABI3 phase in a mixture of large and small hard spheres. 

Their intuitive notion about order and disorder suggests that a system with a given density and energy should have a higher entropy in the fluid phase than in the crystalline phase, and that freezing would result in a decrease of entropy. 

When this happens, entropy will favour crystallization: an increase in macroscopic order is driven by an increase of microscopic disorder. 

Their calculations confirm that, for a size ratio of 0.58, there is a density range where the AB13 structure is more stable than the fluid mixture, the pure A and B solids or the AB 2 compound. 

This unsophisticated description of the thermodynamics of freezing explains why, for a long time, it was commonly thought that attractive forces between molecules are essential for crystallization: a crystal can form because the lowering of the potential energy of the system upon solidification pays the price for the decrease in entropy. 

In fact, the experimental evidence strongly suggests that kinetic factors play an impor tan t role in determining which phase actually forms. 

in retrospect, the authors can understand the hardsphere freezing as follows: a naive picture of a solid is a cell model in which all molecules are confined to cells centered around lattice sites. 

In the words of Xu and Baus " . . . t h e larger entropy of mixing of the ABI3 structure relative to that of the competing structures is responsible for its stability". 

In fact, the results of an extensive numerical study by E1dridge et al. [6] indicate that entropy alone can indeed account for the stability of the AB13 structure. 

In fact, both the pure A and B phases and the AB 2 structure can fill space more efficiently, and hence the free volume would favour those phases over ABe3. 

In summary, simulations of order ing in mesoscopic systems are, at present, still very much a technique to increase their fundamenta l unders tanding of the statistical mechanics of order-disorder transitions.