粗粒显式溶剂分子动力学模拟半质不纠的多电解质溶液
Jan-Michael Carrillo1, Yangyang Wang2, Rajeev Kumar3
1Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA. carrillojy@ornl.gov.
The European physical journal. E, Soft matter
|October 5, 2023
概括
显式溶剂模拟显示了多电解质溶液中未选的Zimm-like动态,与隐式溶剂模型形成鲜明对比. 观察到对粘度和扩散的缩放预测的偏差,与实验发现保持一致.
科学领域:
- 聚合物物理 聚合物物理
- 计算化学计算化学
- 软物质物理学 软物质物理学
背景情况:
- 连续介电和选水力动力学假设在较高度下失败.
- 隐性溶剂模型可能无法完全捕捉聚电解质溶液的行为.
研究的目的:
- 在粗粒度分子动力学模拟中研究明确溶剂效应.
- 描述半化溶液中的多电解质的动态和缩放行为.
主要方法:
- 显式溶剂粗粒度分子动力学 (MD) 模拟.
- 对集体动态结构因子S (q,t) 的分析.
- 与缩放预测和隐性溶剂模拟进行比较.
主要成果:
- 在特定度下观察到的未选的Zimm-like动态 (公式).
- 在显式和隐式溶剂模型中观察到的交叉区域和更大规模的拐点.
- 在较高度下,对特定粘度和扩散系数的缩放预测的偏差.
结论:
- 显式溶剂效应对于准确的多电解质溶液MD模拟至关重要.
- 目前的扩展预测需要对更高度的方案进行细化.
- 模拟结果显示与实验观测的定性一致.
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