Coarse-Grained MD Simulations of the Capillary Interaction between a Sphere and a Binary Fluid with Truncated Lennard-Jones Potentials.

IF 2.8 2区 化学 Q3 CHEMISTRY, PHYSICAL The Journal of Physical Chemistry B Pub Date : 2024-10-28 DOI:10.1021/acs.jpcb.4c03759
Falk Wüstemann, Paul Zech, Robert Magerle
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Abstract

In atomic force microscopy experiments on fluid samples, a capillary bridge forms between the tip and the fluid, causing an attractive capillary force. Here, we present a computational model of the capillary interaction between a solid sphere and a coarse-grained Lennard-Jones fluid containing 10% antifreeze particles with an enlarged van der Waals radius. The capillary force acting on the sphere is obtained from the displacement of the sphere in a trap potential as the sphere is incrementally approached and then retracted from the fluid. This yields force-distance data similar to that obtained in atomic force microscopy experiments. We use this methodology to study the influence of the cutoff radius of the truncated Lennard-Jones potentials on the capillary force and its temperature dependence. The latter is found to scale with the critical temperature of the system. With the presented approach, the tip-sample interaction can be studied for a wide range of complex fluids, particle shapes, and force-probing schemes.

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利用截断伦纳德-琼斯势能对球体与二元流体之间的毛细相互作用进行粗粒度 MD 模拟。
在对流体样品进行原子力显微镜实验时,针尖与流体之间会形成毛细管桥,从而产生吸引力。在此,我们提出了固体球体与含有 10%范德华半径增大的防冻剂颗粒的粗粒伦纳德-琼斯流体之间毛细作用的计算模型。作用在球体上的毛细力是根据球体逐渐靠近流体并从流体中缩回时,球体在捕获势中的位移计算得出的。这样得到的力距数据与原子力显微镜实验中得到的数据相似。我们使用这种方法来研究截断伦纳德-琼斯电位的截止半径对毛细力的影响及其温度依赖性。我们发现后者与系统的临界温度成正比。利用所提出的方法,可以研究各种复杂流体、颗粒形状和测力方案的尖端-样品相互作用。
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来源期刊
CiteScore
5.80
自引率
9.10%
发文量
965
审稿时长
1.6 months
期刊介绍: An essential criterion for acceptance of research articles in the journal is that they provide new physical insight. Please refer to the New Physical Insights virtual issue on what constitutes new physical insight. Manuscripts that are essentially reporting data or applications of data are, in general, not suitable for publication in JPC B.
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