论文标题

亨普烷的介观建模:表面张力计算

Mesoscopic modeling of heptane: A surface tension calculation

论文作者

Rao, Qi, Xia, Yidong, Li, Jiaoyan, Li, Zhen, McConnell, Joshua, Sutherland, James

论文摘要

碳氢化合物的准确流动模型对于增强的岩土工程工程至关重要,用于能源恢复和低孔隙率,低渗透率岩层的碳捕获和储存。这项工作报告了基于多体耗散粒子动力学(MDPD)方法的原子验证的介质模型。在此模型中,每个亨普烷分子在一个MDPD珠中都粗粒,并且使用参考数据(包括实验测量和/或分子动力学(MD)模拟)对MDPD模型参数进行校准。结果表明,该MDPD模型准确地预测了亨普烷和表面张力的大量压力密度关系。请注意,我们的方法也可以用于校准其他碳氢化合物的MDPD模型,尽管选择了heptane作为其在源岩石中丰度的代表源流体。此外,我们的时序测试表明,MDPD模型的三个数量级比其MD的速度快于同等体积中的散装七烷的模拟速度快。总体而言,这项工作是开发准确有效的中尺度模型的关键先决条件,以限制在中孔岩层中的烃流。

Accurate and efficient flow models for hydrocarbons are important in the development of enhanced geotechnical engineering for energy source recovery and carbon capture & storage in low-porosity, low-permeability rock formations. This work reports an atomistically-validated, mesoscopic model for heptane based on a many-body dissipative particle dynamics (mDPD) method. In this model, each heptane molecule is coarse-grained in one mDPD bead and the mDPD model parameters are calibrated with a rigorous approach using reference data, including experimental measurements and/or molecular dynamics (MD) simulations. Results show that this mDPD model accurately predicts the bulk pressure-density relation of heptane and surface tension. Notice that our approach can be used to calibrate the mDPD model for other hydrocarbons as well, though heptane is chosen as a representative source fluid for its abundance in source rocks. Further, our timing test indicates that the mDPD model is three orders of magnitude faster than its MD counterpart for simulations of bulk heptane in equivalent volumes. Overall, this work serves as a key prerequisite for the development of accurate and efficient mesoscale models for the flow of hydrocarbons confined in mesoporous rock formations.

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