Department of Chemistry, Queen's University, Kingston, Ontario, Canada.
Analyst. 2012 Sep 21;137(18):4150-61. doi: 10.1039/c2an35249d. Epub 2012 Jun 18.
Full-dimensional computational fluid dynamics (CFD) simulations are presented for nano electrospray ionization (ESI) with various emitter designs. Our CFD electrohydrodynamic simulations are based on the Taylor-Melcher leaky-dielectric model, and the volume of fluid technique for tracking the fast-changing liquid-gas interface. The numerical method is first validated for a conventional 20 μm inner diameter capillary emitter. The impact of ESI voltage, flow rate, emitter tapering, surface hydrophobicity, and fluid conductivity on the nano-ESI behavior are thoroughly investigated and compared with experiments. Multi-electrospray is further simulated with 2-hole and 3-hole emitters with the latter having a linear or triangular hole arrangement. The simulations predict multi-electrospray behavior in good agreement with laboratory observations.
本文针对各种喷口设计的纳电喷雾离子化（ESI）进行了全维计算流体动力学（CFD）模拟。我们的 CFD 电动力学模拟基于 Taylor-Melcher 漏电介质模型和用于跟踪快速变化的液-气界面的体积-of-fluid 技术。该数值方法首先针对常规的 20μm 内径毛细管喷口进行了验证。深入研究并比较了 ESI 电压、流速、喷口变细、表面疏水性和流体电导率对纳 ESI 行为的影响。进一步对 2 孔和 3 孔喷口进行了多电喷雾模拟，后者的孔排列为线性或三角形。模拟预测的多电喷雾行为与实验室观察结果吻合良好。
