Abstract In this study, by using molecular dynamics simulations the effects of applying an external magnetic field on the interfacial tension of water-toluene system are investigated in the presence of asphaltenes molecules. In this paper, we present a modified velocity-Verlet algorithm that enables the NAMD source code to perform the magnetic field force as a new feature. The results of the simulations demonstrate that performing the magnetic field results in approximately 25% reduction in IFT. The reported results in the present investigation clarify the basic mechanisms for the effectiveness of the magnetic field on the interfacial behavior. The obtained result denotes that the number of hydrogen bonding between water and asphaltenes molecules increases when the magnetic field imposes to the interfacial system. The finding from this study will not only result in deep understanding of the magnetic treatment in the petroleum processing, but will also provide information for many other industrial applications including the liquid interface.

中文翻译：

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磁场对油水界面影响的分子动力学模拟

摘要 在这项研究中，通过分子动力学模拟，研究了在沥青质分子存在的情况下，施加外部磁场对水-甲苯体系界面张力的影响。在本文中，我们提出了一种改进的速度 Verlet 算法，该算法使 NAMD 源代码能够将磁场力作为新功能执行。模拟结果表明，执行磁场导致 IFT 减少约 25%。本研究报告的结果阐明了磁场对界面行为有效性的基本机制。得到的结果表明，当磁场施加到界面系统时，水和沥青质分子之间的氢键数量增加。