Linking Fluid Densimetry and Molecular Simulation: Adsorption Behavior of Carbon Dioxide on Planar Gold Surfaces,Industrial & Engineering Chemistry Research

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Linking Fluid Densimetry and Molecular Simulation: Adsorption Behavior of Carbon Dioxide on Planar Gold Surfaces
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2020-06-18 , DOI: 10.1021/acs.iecr.0c01423
Christopher Tietz ₁ , Markus Sekulla ₁ , Xiaoxian Yang ₂ , Rochus Schmid ₃ , Markus Richter _{1,

2}

Affiliation

Phase equilibria of fluid substances and their mixtures are important in numerous scientific as well as industrial applications and are, therefore, a major focus of thermophysical property research. For the development and improvement of thermophysical property models, reliable experimental data are crucial. However, measurements of thermophysical properties in the vicinity of the dew line can be substantially distorted by surface phenomena such as adsorption and capillary condensation on the quasi nonporous metal surfaces of the experimental apparatuses. To support the qualitative understanding of these phenomena on an atomistic level and to estimate their impact on experiments, we performed classical molecular dynamics (MD) simulations. As a first proof-of-concept investigation, we focused on pure CO₂ on an idealized face-centered cubic (fcc) {111} gold surface. The results, in the form of an adsorption isotherm at T = 283.15 K, are compared to sorption measurements using a specially designed gold sinker incorporated in an optimized gravimetric sorption analyzer. This first comparison between atomistic MD simulations and gravimetric experiments helps in assessing the applicability of our simulation technique and paves the way for a deeper understanding of the relevant surface phenomena occurring in our apparatus.

中文翻译：

链接流体密度法和分子模拟：二氧化碳在平面金表面的吸附行为

流体物质及其混合物的相平衡在许多科学和工业应用中都很重要，因此，是热物理性质研究的主要重点。对于热物理性质模型的开发和改进，可靠的实验数据至关重要。然而，露水线附近的热物理性质的测量可能由于诸如吸附和毛细管凝结的表面现象在实验设备的准无孔金属表面上而实质上失真。为了在原子水平上支持对这些现象的定性理解并评估它们对实验的影响，我们进行了经典的分子动力学（MD）模拟。作为首次概念验证研究，我们专注于纯CO ₂在理想化的面心立方（fcc）{111}金表面上。将结果以T = 283.15 K的吸附等温线形式与使用优化设计的重量吸收分析仪中包含的特殊设计的金沉降片的吸附测量结果进行比较。原子MD模拟和重量实验之间的首次比较有助于评估我们的模拟技术的适用性，并为更深入地了解我们的设备中发生的相关表面现象铺平了道路。

更新日期：2020-07-22

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