Simulating nucleation of molecular solids

被引：12

作者：

Black, Simon ^{[1
]}

机构：

[1] AstraZeneca, PR&D, Macclesfield SK10 2NA, Cheshire, England

来源：

PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES | 2007年 / 463卷 / 2087期

关键词：

nucleation; metastable zone; enthalpy of fusion; entropy of fusion; unmixing;

D O I：

10.1098/rspa.2007.0008

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The activation free energy for nucleation of crystals from melts and solutions is described and simulated in a different way from traditional nucleation theory. For molecules at the surface of a nucleus, the unfavourable entropy of fusion outweighs the favourable enthalpy change. The free energy barrier to nucleation in pure melts is simulated from the entropy and enthalpy of fusion. By incorporating the unfavourable entropy of unmixing, nucleation from impure melts and solutions is also simulated. The nature of the metastable zone alters and its size is estimated.

引用

页码：2799 / 2811

页数：13

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