扩散关联速率方程的维度分析。

IF 1.4 4区 物理与天体物理 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY
AIP Advances Pub Date : 2024-11-14 eCollection Date: 2024-11-01 DOI:10.1063/5.0238119
Jixin Chen
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引用次数: 0

摘要

扩散吸附/结合是稀释溶液中几乎所有化学反应的基本步骤,例如有机合成、聚合、自组装、生物分子相互作用、电极动力学、催化、色谱、空气和水环境动力学以及社会和市场动力学。然而,使用 100 多年前建立的方程式预测此类反应的速率是一项挑战。从自组装单层到蛋白质聚合,各种系统的理论预测与实验测量之间存在几个数量级的差异,使得这种计算在许多情况下毫无意义。我认为主要问题在于,费克梯度随时间变化的演化曲线在大多数情况下是一个理想假设,其斜率被大大高估了。本文深入探讨了三维情况下的菲克梯度问题,并提供了一种使用单分子扩散概率密度函数离散法的解决方案。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Dimensional analysis of diffusive association rate equations.

Diffusive adsorption/association is a fundamental step in almost all chemical reactions in diluted solutions, such as organic synthesis, polymerization, self-assembly, biomolecular interactions, electrode dynamics, catalysis, chromatography, air and water environmental dynamics, and social and market dynamics. However, predicting the rate of such a reaction is challenging using the equations established over 100 years ago. Several orders of magnitude differences between the theoretical predictions and experimental measurements for various systems, from self-assembled monolayers to protein-protein aggregations, make such calculations meaningless in many situations. I believe the major problem is that the time-dependent evolution curve of Fick's gradient is an ideal assumption in most cases, and its slope is significantly overestimated. This paper digs into Fick's gradient problem for 3D cases and provides a solution using the single-molecule diffusion probability density function discretely.

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来源期刊
AIP Advances
AIP Advances NANOSCIENCE & NANOTECHNOLOGY-MATERIALS SCIENCE, MULTIDISCIPLINARY
CiteScore
2.80
自引率
6.20%
发文量
1233
审稿时长
2-4 weeks
期刊介绍: AIP Advances is an open access journal publishing in all areas of physical sciences—applied, theoretical, and experimental. All published articles are freely available to read, download, and share. The journal prides itself on the belief that all good science is important and relevant. Our inclusive scope and publication standards make it an essential outlet for scientists in the physical sciences. AIP Advances is a community-based journal, with a fast production cycle. The quick publication process and open-access model allows us to quickly distribute new scientific concepts. Our Editors, assisted by peer review, determine whether a manuscript is technically correct and original. After publication, the readership evaluates whether a manuscript is timely, relevant, or significant.
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