Department of Aerospace Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, USA.
J Chem Phys. 2012 Mar 28;136(12):124507. doi: 10.1063/1.3696006.
Molecular dynamics simulations have been performed to investigate the behavior of the EMIM-BF(4) ionic liquid for conditions similar to those of electrospray thrusters. To study the physics of ion extrusion a large system composed of approximately 2160 ion pairs was placed inside a platinum capillary and equilibrated. Diffusion coefficients and electrical conductivity were calculated and compared with literature values, showing good agreement and validating the use of a constrained dynamics model with a coarse-grained potential. An electric field was applied to the system in the longitudinal direction and the fraction of solvated and non-solvated emitted ions was analyzed. The threshold electric field for particle emission was found to be 1.2 V/nm, consistent with other reported work.
已进行分子动力学模拟，以研究 EMIM-BF(4)离子液体在类似于电喷雾推进器的条件下的行为。为了研究离子挤出的物理现象，将一个由大约 2160 个离子对组成的大型系统放置在铂毛细管内并使其达到平衡。计算了扩散系数和电导率，并与文献值进行了比较，结果表明吻合良好，验证了使用粗粒化势的约束动力学模型的有效性。在纵向方向上对系统施加电场，并分析了溶剂化和非溶剂化发射离子的分数。发现粒子发射的阈值电场为 1.2 V/nm，与其他报道的工作一致。
