二甲基硫酸盐阳离子表面活性剂的粗粒模型基于MDPD-Martini力场模型
Luís H Carnevale1, Gabriela Niechwiadowicz1, Panagiotis E Theodorakis1
1Institute of Physics, Polish Academy of Sciences, Al. Lotników 32/46, 02-668 Warsaw, Poland.
Langmuir : the ACS journal of surfaces and colloids
|March 4, 2026
概括
对于水中的二甲基硫酸盐 (SDS) 的新粗粒度模型为传统方法提供了可信的替代方案. 这种MDPD-Martini模型准确地预测了表面张力,性能优于标准分子动力学模拟.
科学领域:
- 计算化学的计算化学
- 材料科学 材料科学 材料科学
- 物理化学 物理化学
背景情况:
- 二硫酸盐 (SDS) 是消费品和食品制造业中广泛使用的表面活性剂.
- 在水系统中调查表面活性剂的行为需要准确的计算模型.
- 粗粒度 (CG) 模型为模拟表面活性剂自组装和表面张力等特性提供了效率.
研究的目的:
- 开发和验证使用多体散射粒子动力学 (MDPD) 的SDS/水系统的粗粒度模型.
- 评估MDPD-Martini力场对充电表面活性剂系统的可转移性和准确性.
- 将模拟结果与实验数据和传统分子动力学 (MD) 模拟进行比较.
主要方法:
- 基于MDPD-Martini力场的SDS/水的CG模型的开发.
- 使用马蒂尼力场映射,对带电组 (SDS硫酸盐头组和离子) 的明确建模.
- 模拟系统特性,如连贯散射强度和表面活性剂分布在液体-蒸汽界面上的模拟.
- 将MDPD模拟结果与实验数据和MD模拟进行比较.
主要成果:
- 对于具有明确收费的系统,MDPD-Martini模型为MD-Martini模型提供了一个可信的替代方案.
- 该模型准确地复制了SDS/水系统的实验表面张力等温.
- 模拟表面活性剂分布和分散强度的结果与实验和MD数据保持一致.
结论:
- 开发的MDPD-Martini模型有效地模拟SDS/水系统,包括带电物种.
- 在准确预测表面张力方面,MDPD模拟比MD模拟提供了优势.
- MDPD-马蒂尼相互作用的可转移性表明,它可以应用于更广泛的软物质系统.
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