论文标题
通过分子动态模拟对气体水合抗聚集剂的效率进行排名
Ranking the efficiency of gas hydrate anti agglomerants through molecular dynamic simulations
论文作者
论文摘要
使用计算方法和实验方法，评估了四种不同表面活性剂分子抑制SII水合物颗粒的聚集的能力。使用转导和非输血分子动力学（MD）进行计算模拟，模拟水合板和水滴的合并过程，两者都被表面活性剂分子覆盖。实验工作基于摇摆细胞测量，确定抑制聚集的最小有效剂量。总体而言，通过模拟预测的性能和实验测量结果获得了良好的一致性。此外，模拟允许通过实验获得无法直接访问的其他见解，例如对质量密度曲线，扩散系数或长尾巴的方向的分析。
Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles was assessed. The computational simulations were carried out using both steered and non-steered Molecular Dynamics (MD), simulating the coalescence process of a hydrate slab and a water droplet, both covered with surfactant molecules. The experimental work was based on rocking cell measurements, determining the minimum effective dose necessary to inhibit agglomeration. Overall, good agreement was obtained between the performance predicted by the simulations and the experimental measurements. Moreover, the simulations allowed to gain additional insights that are not directly accessible via experiments, such as an analysis of the mass density profiles, the diffusion coefficients, or the orientations of the long tails.
