Attractive and repulsive terms in multi-filament dispersion interactions

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-04-15 DOI:10.1039/d5cp01117e

Subhojit Pal, John Dobson, Mathias Boström

引用次数: 0

Abstract

Filamentary objects such as nano-wires, nanotubes and DNA are of current interest in physics, nanoscience, chemistry, biology and medicine. They can interact via strong, exceptionally long-ranged many-object van der Waals (vdW, dispersion) forces, causing them to cluster into multi-object bundles. We analyse their vdW interactions perturbatively, predicting $N$-object vdW energy contributions that alternate in sign with increasing $N$. Our findings are confirmed here via the first detailed analysis of a 4-cylinder vdW model. We also provide novel insights permitting these tendencies to be understood simply in terms of electronic screening and anti- screening. Our results suggest that a non-perturbative calculation will be required for reliable prediction of dispersion interactions in these ubiquitous systems.

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多丝色散相互作用中的吸引项和排斥项

诸如纳米线、纳米管和DNA等丝状物体是当前物理学、纳米科学、化学、生物学和医学领域的研究热点。它们可以通过强大的、异常长距离的多物体范德华力（vdW，色散）相互作用，使它们聚集成多物体束。我们从摄动的角度分析了它们之间的vdW相互作用，预测了$N$-对象的vdW能量贡献随$N$的增加而变化。通过对4缸vdW模型的首次详细分析，我们的发现得到了证实。我们还提供了新颖的见解，允许这些趋势被理解为简单的电子筛选和反筛选。我们的结果表明，在这些无处不在的系统中，需要一个非微扰计算来可靠地预测色散相互作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.