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Updated: Jul 17, 2025

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging
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In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging

Published on: September 2, 2016

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OrthoBoXY:一种简单的方法,可以从MD模拟中计算真正的自我扩散系数,使用周期边界条件,而无需先前了解粘度

Johanna Busch1, Dietmar Paschek1

  • 1Institut für Chemie, Abteilung Physikalische und Theoretische Chemie, Universität Rostock, Albert-Einstein-Str. 27, D-18059 Rostock, Germany.

The journal of physical chemistry. B
|September 8, 2023
PubMed
概括

在分子动力学模拟中,特定的"神奇"盒子比率消除了扩散系数对系统大小的依赖. 这一发现允许从扩散元件准确计算粘度,简化了液体性质分析.

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Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
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Although gaseous molecules travel at tremendous speeds (hundreds of meters per second), they collide with other gaseous molecules and travel in many different directions before reaching the desired target. At room temperature, a gaseous molecule will experience billions of collisions per second. The mean free path is the average distance a molecule travels between collisions. The mean free path increases with decreasing pressure; in general, the mean free path for a gaseous molecule will be...
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Viscosity measures the resistance a fluid offers to flow and deformation. It results from internal friction between layers of fluid moving relative to one another. Dynamic viscosity, denoted by the Greek letter mu (μ), quantifies the force needed to move one fluid layer over another. For Newtonian fluids like water and air, the relationship between the shearing stress and the rate of shearing strain is linear, meaning their viscosity remains constant regardless of the applied stress.
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Dimensional analysis simplifies complex physical problems and guides experimental investigations, but it does not provide complete solutions. It identifies the dimensionless groups that influence a phenomenon, but experimental data is needed to establish the specific relationships and validate theoretical predictions.
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