• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physica, A. Statistical mechanics and its applications >A model for molecular emulsions: Water and 'weak water' mixtures
【24h】

A model for molecular emulsions: Water and 'weak water' mixtures

机译：分子乳液的模型：水和“弱水”混合物

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The SPC/E water model is mixed with three ((weaker)) versions of it, obtained by reducing the initial partial charges by multiplicative factors of 1/3, 2/3 and 4/5, respectively, while keeping the same diameter as water, and adjusting only the energy parameters such as to keep each neat substance in a dense liquid phase under ambient conditions. These models cover the observed behaviour of many realistic aqueous mixtures, ranging from demixing (the 1/3 model) to fully mixed hydrophobic-like (2/3) or hydrophilic-like (4/5) situations, the latter both showing strong and weak micro-heterogeneity, respectively. The simulations show that micro-segregation arises even when all constituents have the same length scale, under the sole influence of hydrogen bonding interactions. However, this micro-heterogeneity itself introduces a second length scale by producing domain oscillations in the distribution functions in the nanometer range, that can be captured by making a formal analogy with micro-emulsions. This approach explains the origin of the anomalously large Kirkwood-Buff integrals, often obtained in simulations of realistic aqueous mixtures, as a transient behaviour in the domain range. The analogy can be used to calculate the correct integrals by accounting for domain statistics, without the need to perform expensive large scale simulations.
机译：SPC / E水模型与它的三个（（较弱）版本）混合，通过分别以1 / 3、2 / 3和4/5的乘数来减少初始部分电荷，同时保持与水，并仅调整能量参数，例如在环境条件下将每种纯净物质保持在稠密液相中。这些模型涵盖了观察到的许多实际水性混合物的行为，从分解（1/3模型）到完全混合的疏水性（2/3）或亲水性（4/5）情况，后者都表现出强力和微异质性较弱。模拟表明，即使所有组分具有相同的长度尺度，在氢键相互作用的唯一影响下，也会发生微偏析。但是，这种微异质性本身通过在纳米范围内的分布函数中产生畴振荡而引入了第二个长度尺度，这可以通过与微乳液进行正式的类比来捕获。这种方法将异常大的Kirkwood-Buff积分的起源解释为在域范围内的瞬态行为，通常在现实的含水混合物的模拟中获得该异常。该类比可用于通过计算域统计信息来计算正确的积分，而无需执行昂贵的大规模仿真。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号