开发基于SAFT的二氧化碳和的粗粒度模型
Alexandros Chremos1, William P Krekelberg1, Harold W Hatch1
1Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899-8320, United States.
The journal of physical chemistry. B
|March 21, 2025
概括
我们使用统计关联流体理论 (SAFT) 和蒙特卡洛模拟开发了新的二氧化碳 (CO2) 和 (N2) 的粗粒度模型. 这些模型准确地预测纯成分和混合物的蒸汽液体平衡,桥梁SAFT和分子模拟.
科学领域:
- 热力学和统计力学的热力学.
- 计算化学和分子建模
背景情况:
- 为CO2和N2等流体开发精确的粗粒度模型对于分子模拟至关重要.
- 现有的方法在将理论参数转化为物理上有意义的模拟输入时经常面临挑战.
- 统计关联流体理论 (SAFT) 为模拟流体行为提供了一个强大的框架,但需要对模拟进行仔细的参数化.
研究的目的:
- 使用SAFT和分子模拟开发和验证CO2和N2的粗粒度模型.
- 在SAFT预测和基于粒子的模拟力场之间建立一个强大的连接.
- 为了准确地捕捉纯CO2,N2及其混合物的蒸汽液体平衡,在各种条件下.
主要方法:
- 利用统计关联流体理论 (SAFT) 状态方程来开发粗粒度模型.
- 采用王兰道过渡矩阵蒙特卡罗 (WL-TMMC) 模拟来将SAFT参数转换为分子模拟力场.
- 根据临界点属性重新调整的长度和能量尺度,以对齐模拟和实验数据,遵循相应状态的规律.
主要成果:
- 开发了CO2和N2的粗粒度模型,可以准确预测纯成分和二元混合物的蒸汽液体平衡.
- 在广泛的温度和压力范围内与实验数据取得了很好的一致性.
- 证明基于SAFT预测的衍生力场与实验阶段行为相匹配.
结论:
- 提出的方法成功地将SAFT和分子模拟结合在一起,使得流体相行为的准确预测成为可能.
- 开发的模型提供了可靠的CO2和N2系统描述,与现有的最先进模型可比.
- 这项工作代表了朝着在计算流体动力学中更强大,更集成的建模策略迈出的重要一步.
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