Eustaquio-Armenta María del Rosario, Méndez-Maldonado Gloria Arlette, González-Melchor Minerva
Instituto de Física "Luis Rivera Terrazas," Benemérita Universidad Autónoma de Puebla, Apdo. Postal J-48, 72570 Puebla, Mexico.
Cátedra CONACYT, Facultad de Medicina, Universidad Autónoma de San Luis Potosí, San Luis Potosí, SLP 78210, Mexico.
J Chem Phys. 2016 Apr 7;144(13):134705. doi: 10.1063/1.4944731.
Pressure tensor components are very useful in the calculation of the tension associated with a liquid-vapor interface. In this work, we present expressions for the pressure tensor components of two-dimensional ionic fluids, modeled at the level of the primitive model. As an application, we carried out molecular dynamics simulations of liquid-vapor interfaces to calculate the line tension of the 1:1 two-dimensional ionic fluid, whose liquid-vapor coexistence curve had already been obtained in a previous work. The pressure tensor components were validated by simulating states of one phase and reproducing the scalar pressure, previously obtained from bulk simulations and reported in the literature. The effects on the line tension and the coexisting densities, originated by the choice of the Ewald parameters, the cutoff radius, and the interfacial length were also evaluated.
压力张量分量在计算与液-气界面相关的张力时非常有用。在这项工作中,我们给出了二维离子流体压力张量分量的表达式,该流体是在原始模型水平上建模的。作为应用,我们对液-气界面进行了分子动力学模拟,以计算1:1二维离子流体的线张力,其液-气共存曲线已在先前的工作中获得。通过模拟单相状态并再现先前从体相模拟中获得并在文献中报道的标量压力,对压力张量分量进行了验证。还评估了由埃瓦尔德参数、截止半径和界面长度的选择对线张力和共存密度的影响。